Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
28
| CIF
stringlengths 765
50.8k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2223860
|
C24H14N2O7
|
data_[H28C48N4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6193]
_cell_length_b [9.6964]
_cell_length_c [10.1920]
_cell_angle_alpha [81.3840]
_cell_angle_beta [85.6150]
_cell_angle_gamma [83.9470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C24N2O7]
_chemical_formula_sum '[H28 C48 N4 O14]'
_cell_volume [932.8850]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0725 0.0192 0.8337 1.0
H H1 2 0.0739 0.7133 0.8595 1.0
H H2 2 0.1757 0.4585 0.2205 1.0
H H3 2 0.1887 0.1662 0.9368 1.0
H H4 2 0.2551 0.6867 0.0439 1.0
H H5 2 0.2902 0.1200 0.4279 1.0
H H6 2 0.2957 0.2924 0.0306 1.0
H H7 2 0.2962 0.5972 0.3331 1.0
H H8 2 0.3697 0.6135 0.6941 1.0
H H9 2 0.3766 0.8231 0.1543 1.0
H H10 2 0.3820 0.9081 0.6667 1.0
H H11 2 0.4172 0.2392 0.5548 1.0
H H12 2 0.4306 0.4267 0.1294 1.0
H H13 2 0.4899 0.9471 0.2404 1.0
C C14 2 0.0198 0.4588 0.7324 1.0
C C15 2 0.0211 0.1290 0.4066 1.0
C C16 2 0.0256 0.2906 0.5763 1.0
C C17 2 0.0810 0.5376 0.8277 1.0
C C18 2 0.0988 0.2017 0.4904 1.0
C C19 2 0.1013 0.3675 0.6516 1.0
C C20 2 0.1225 0.6989 0.4128 1.0
C C21 2 0.1242 0.5259 0.2685 1.0
C C22 2 0.1351 0.9792 0.8999 1.0
C C23 2 0.1968 0.6063 0.3378 1.0
C C24 2 0.1979 0.7917 0.4781 1.0
C C25 2 0.2042 0.0676 0.9610 1.0
C C26 2 0.2413 0.7857 0.0223 1.0
C C27 2 0.2423 0.1823 0.4835 1.0
C C28 2 0.2509 0.3481 0.6379 1.0
C C29 2 0.2969 0.0117 0.0581 1.0
C C30 2 0.3147 0.8664 0.0886 1.0
C C31 2 0.3179 0.2547 0.5585 1.0
C C32 2 0.3466 0.4343 0.6956 1.0
C C33 2 0.3616 0.2483 0.0923 1.0
C C34 2 0.3778 0.1029 0.1232 1.0
C C35 2 0.4421 0.3277 0.1522 1.0
C C36 2 0.4485 0.8673 0.7289 1.0
C C37 2 0.4757 0.0457 0.2157 1.0
N N38 2 0.1526 0.8392 0.9303 1.0
N N39 2 0.4647 0.7276 0.7594 1.0
O O40 2 0.0302 0.6692 0.8137 1.0
O O41 2 0.0733 0.0552 0.3276 1.0
O O42 2 0.1237 0.8598 0.5756 1.0
O O43 2 0.1614 0.4802 0.9101 1.0
O O44 2 0.3137 0.5685 0.6622 1.0
O O45 2 0.3180 0.8139 0.4544 1.0
O O46 2 0.4470 0.3807 0.7571 1.0
]
|
[0.294,0.234,0.306,0.259,0.241,0.429,0.373,0.439,0.401,0.316,0.394,0.186,0.364,0.321,0.385,0.91,0.933,0.443,0.69,0.146,1.0,0.497,0.446,0.374,0.347,0.345,0.339,0.211,0.186,0.178,0.143,0.128,0.128,0.122,0.108,0.107,0.107,0.101,0.099,0.097]
|
COD
|
1564690
|
C22H25NO6
|
data_[H100C88N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3656]
_cell_length_b [7.0636]
_cell_length_c [26.5090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C22NO6]
_chemical_formula_sum '[H100 C88 N4 O24]'
_cell_volume [2057.4449]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0078 0.0263 0.2574 1.0
H H1 4 0.0183 0.7046 0.0120 1.0
H H2 4 0.0222 0.2164 0.0986 1.0
H H3 4 0.0670 0.1517 0.9669 1.0
H H4 4 0.0717 0.6106 0.3752 1.0
H H5 4 0.0783 0.1252 0.4587 1.0
H H6 4 0.0922 0.6119 0.2158 1.0
H H7 4 0.1350 0.1841 0.7913 1.0
H H8 4 0.1648 0.0465 0.1989 1.0
H H9 4 0.1852 0.6123 0.5406 1.0
H H10 4 0.1899 0.5253 0.3009 1.0
H H11 4 0.2239 0.6958 0.0726 1.0
H H12 4 0.2345 0.1148 0.7621 1.0
H H13 4 0.2525 0.2411 0.9520 1.0
H H14 4 0.2685 0.5180 0.7843 1.0
H H15 4 0.3194 0.6342 0.5781 1.0
H H16 4 0.3264 0.1954 0.6089 1.0
H H17 4 0.3314 0.6896 0.9957 1.0
H H18 4 0.3381 0.1943 0.3884 1.0
H H19 4 0.3487 0.0819 0.8979 1.0
H H20 4 0.3617 0.6259 0.8633 1.0
H H21 4 0.3678 0.6555 0.1478 1.0
H H22 4 0.4387 0.1868 0.8694 1.0
H H23 4 0.4695 0.1749 0.1753 1.0
H H24 4 0.4751 0.5980 0.2335 1.0
C C25 4 0.0459 0.6092 0.8532 1.0
C C26 4 0.0561 0.7301 0.3919 1.0
C C27 4 0.0628 0.2232 0.4823 1.0
C C28 4 0.0654 0.0043 0.7305 1.0
C C29 4 0.1648 0.0756 0.7751 1.0
C C30 4 0.2281 0.5452 0.7059 1.0
C C31 4 0.2334 0.6663 0.5735 1.0
C C32 4 0.2575 0.6405 0.6649 1.0
C C33 4 0.2717 0.2232 0.5302 1.0
C C34 4 0.2903 0.5831 0.7567 1.0
C C35 4 0.3100 0.2461 0.4849 1.0
C C36 4 0.3486 0.7241 0.1754 1.0
C C37 4 0.3506 0.7252 0.9642 1.0
C C38 4 0.3548 0.2086 0.5784 1.0
C C39 4 0.3851 0.7158 0.7684 1.0
C C40 4 0.3946 0.1985 0.8965 1.0
C C41 4 0.4117 0.6894 0.2267 1.0
C C42 4 0.4341 0.2498 0.4885 1.0
C C43 4 0.4366 0.6891 0.8656 1.0
C C44 4 0.4592 0.7490 0.3214 1.0
C C45 4 0.4789 0.7314 0.9632 1.0
C C46 4 0.4793 0.2129 0.5825 1.0
N N47 4 0.2637 0.7346 0.4247 1.0
O O48 4 0.0373 0.1520 0.6909 1.0
O O49 4 0.1022 0.0357 0.3605 1.0
O O50 4 0.1502 0.7406 0.9378 1.0
O O51 4 0.1520 0.2110 0.5309 1.0
O O52 4 0.1922 0.5910 0.6158 1.0
O O53 4 0.4793 0.2291 0.9459 1.0
]
|
[0.204,0.308,0.294,0.426,0.233,0.298,0.34,0.187,0.616,0.355,0.21,0.927,0.746,0.777,0.511,0.441,0.481,0.32,0.289,0.434,1.0,0.847,0.736,0.659,0.642,0.576,0.373,0.364,0.306,0.253,0.231,0.224,0.212,0.212,0.205,0.196,0.194,0.18,0.176,0.171]
|
COD
|
2108288
|
C6H2Cl4
|
data_[H8C24Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.8682]
_cell_length_b [14.9766]
_cell_length_c [13.4758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC3Cl2]
_chemical_formula_sum '[H8 C24 Cl16]'
_cell_volume [780.6696]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2042 0.1664 0.2809 1.0
H H1 4 0.4347 0.2321 0.8924 1.0
C C2 4 0.1255 0.2474 0.6690 1.0
C C3 4 0.1635 0.1595 0.6405 1.0
C C4 4 0.2285 0.2259 0.2625 1.0
C C5 4 0.3085 0.0984 0.7066 1.0
C C6 4 0.3675 0.2136 0.8293 1.0
C C7 4 0.4055 0.1252 0.8011 1.0
Cl Cl8 4 0.0361 0.1255 0.5240 1.0
Cl Cl9 4 0.0467 0.6747 0.4114 1.0
Cl Cl10 4 0.3591 0.5114 0.1709 1.0
Cl Cl11 4 0.4218 0.5493 0.6160 1.0
]
|
[0.288,0.297,0.296,0.339,0.393,0.273,0.54,0.323,0.48,0.302,0.479,0.394,0.37,0.4,0.567,0.296,0.416,0.46,0.266,0.323,1.0,0.905,0.554,0.482,0.463,0.35,0.336,0.307,0.296,0.294,0.292,0.291,0.268,0.239,0.238,0.224,0.202,0.195,0.177,0.172]
|
COD
|
2012106
|
C29H25ClN2O4S2
|
data_[H100C116S8N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5361]
_cell_length_b [24.0400]
_cell_length_c [10.6146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C29S2N2ClO4]
_chemical_formula_sum '[H100 C116 S8 N8 Cl4 O16]'
_cell_volume [2682.4407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0065 0.0908 0.7293 1.0
H H1 4 0.0176 0.1161 0.1316 1.0
H H2 4 0.0209 0.2115 0.8008 1.0
H H3 4 0.0442 0.5647 0.0662 1.0
H H4 4 0.0670 0.5022 0.8171 1.0
H H5 4 0.0679 0.1017 0.4908 1.0
H H6 4 0.0923 0.6521 0.5783 1.0
H H7 4 0.1607 0.5573 0.4680 1.0
H H8 4 0.1643 0.1052 0.8882 1.0
H H9 4 0.1891 0.6861 0.4053 1.0
H H10 4 0.1927 0.7201 0.8666 1.0
H H11 4 0.2615 0.2142 0.5509 1.0
H H12 4 0.3083 0.5582 0.2245 1.0
H H13 4 0.3139 0.0862 0.3159 1.0
H H14 4 0.3554 0.1627 0.7158 1.0
H H15 4 0.3782 0.7088 0.0847 1.0
H H16 4 0.3953 0.0400 0.7641 1.0
H H17 4 0.4079 0.1555 0.9890 1.0
H H18 4 0.4101 0.0365 0.4828 1.0
H H19 4 0.4125 0.5829 0.4143 1.0
H H20 4 0.4571 0.2166 0.0104 1.0
H H21 4 0.4598 0.6732 0.5574 1.0
H H22 4 0.4773 0.7339 0.2780 1.0
H H23 4 0.4814 0.5361 0.8103 1.0
H H24 4 0.4990 0.5858 0.7174 1.0
C C25 4 0.0014 0.5960 0.2972 1.0
C C26 4 0.0056 0.5076 0.7511 1.0
C C27 4 0.0099 0.1236 0.3113 1.0
C C28 4 0.0123 0.6025 0.0596 1.0
C C29 4 0.0208 0.7173 0.1095 1.0
C C30 4 0.0228 0.7257 0.6330 1.0
C C31 4 0.0395 0.0607 0.7761 1.0
C C32 4 0.0403 0.5377 0.3197 1.0
C C33 4 0.0887 0.6899 0.5595 1.0
C C34 4 0.0913 0.6961 0.0125 1.0
C C35 4 0.1309 0.5279 0.4175 1.0
C C36 4 0.1327 0.0697 0.8715 1.0
C C37 4 0.1493 0.7104 0.4582 1.0
C C38 4 0.1511 0.7335 0.9350 1.0
C C39 4 0.1778 0.0250 0.9414 1.0
C C40 4 0.2818 0.1557 0.4160 1.0
C C41 4 0.2920 0.1786 0.5366 1.0
C C42 4 0.3237 0.1021 0.3959 1.0
C C43 4 0.3329 0.6311 0.1368 1.0
C C44 4 0.3429 0.5936 0.2349 1.0
C C45 4 0.3481 0.1475 0.6350 1.0
C C46 4 0.3804 0.0723 0.4965 1.0
C C47 4 0.3838 0.6836 0.1513 1.0
C C48 4 0.3937 0.0945 0.6162 1.0
C C49 4 0.4046 0.6086 0.3488 1.0
C C50 4 0.4437 0.6983 0.2672 1.0
C C51 4 0.4545 0.6613 0.3667 1.0
C C52 4 0.4580 0.0610 0.7229 1.0
C C53 4 0.4819 0.1782 0.0073 1.0
S S54 4 0.2032 0.1928 0.2923 1.0
S S55 4 0.2527 0.6121 0.9927 1.0
N N56 4 0.0466 0.1816 0.3099 1.0
N N57 4 0.1048 0.6375 0.9948 1.0
Cl Cl58 4 0.2979 0.0341 0.0606 1.0
O O59 4 0.2257 0.2491 0.8118 1.0
O O60 4 0.2286 0.1677 0.1759 1.0
O O61 4 0.2390 0.5533 0.9888 1.0
O O62 4 0.3113 0.6403 0.8922 1.0
]
|
[0.461,0.294,0.269,0.19,0.389,0.476,0.415,0.304,0.637,0.22,0.485,0.282,0.695,0.331,0.378,0.485,0.491,0.415,0.429,0.305,1.0,0.907,0.781,0.639,0.611,0.534,0.459,0.444,0.435,0.43,0.424,0.4,0.378,0.378,0.371,0.342,0.32,0.319,0.315,0.311]
|
COD
|
2204937
|
C21H16CdN2O6
|
data_[Cd4H64C84N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9025]
_cell_length_b [16.5040]
_cell_length_c [16.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CdH16C21(NO3)2]
_chemical_formula_sum '[Cd4 H64 C84 N8 O24]'
_cell_volume [1910.4193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0755 0.4217 0.1718 1.0
H H1 4 0.0414 0.5250 0.0000 1.0
H H2 4 0.0462 0.3149 0.4497 1.0
H H3 4 0.0507 0.5056 0.8633 1.0
H H4 4 0.0642 0.0695 0.0694 1.0
H H5 4 0.0648 0.1195 0.9253 1.0
H H6 4 0.0662 0.2237 0.8381 1.0
H H7 4 0.0689 0.3777 0.8130 1.0
H H8 4 0.0710 0.0994 0.2023 1.0
H H9 4 0.0819 0.2341 0.2422 1.0
H H10 4 0.0895 0.4038 0.4771 1.0
H H11 4 0.1519 0.2020 0.4078 1.0
H H12 4 0.1546 0.1761 0.6072 1.0
H H13 4 0.1580 0.0400 0.8040 1.0
H H14 4 0.1915 0.7064 0.1458 1.0
H H15 4 0.1927 0.9153 0.8689 1.0
H H16 4 0.2320 0.9370 0.2381 1.0
C C17 4 0.0424 0.3955 0.3567 1.0
C C18 4 0.0489 0.4725 0.9802 1.0
C C19 4 0.0538 0.4612 0.8975 1.0
C C20 4 0.0608 0.3338 0.0022 1.0
C C21 4 0.0630 0.3855 0.8679 1.0
C C22 4 0.0636 0.3176 0.9195 1.0
C C23 4 0.0652 0.2345 0.8925 1.0
C C24 4 0.0653 0.1723 0.9445 1.0
C C25 4 0.0661 0.1860 0.0290 1.0
C C26 4 0.0661 0.2671 0.0582 1.0
C C27 4 0.0668 0.1233 0.0860 1.0
C C28 4 0.0713 0.1406 0.1645 1.0
C C29 4 0.0765 0.2225 0.1880 1.0
C C30 4 0.0770 0.3684 0.6406 1.0
C C31 4 0.0852 0.2242 0.6109 1.0
C C32 4 0.1112 0.7257 0.9068 1.0
C C33 4 0.1167 0.3639 0.4361 1.0
C C34 4 0.1218 0.8677 0.8746 1.0
C C35 4 0.1768 0.2950 0.6342 1.0
C C36 4 0.1863 0.4455 0.6569 1.0
C C37 4 0.2155 0.7973 0.8980 1.0
N N38 4 0.0547 0.4111 0.0316 1.0
N N39 4 0.0741 0.2843 0.1368 1.0
O O40 4 0.1006 0.5128 0.6613 1.0
O O41 4 0.1177 0.9306 0.1400 1.0
O O42 4 0.1297 0.5588 0.1633 1.0
O O43 4 0.1459 0.3829 0.2964 1.0
O O44 4 0.1800 0.6536 0.9366 1.0
O O45 4 0.2399 0.9364 0.2885 1.0
]
|
[0.235,0.287,0.186,0.243,0.293,0.293,0.442,0.279,0.356,0.439,0.361,0.376,0.246,0.395,0.593,0.395,0.499,0.299,0.451,0.299,1.0,0.795,0.723,0.636,0.634,0.599,0.52,0.511,0.488,0.474,0.38,0.373,0.356,0.348,0.347,0.345,0.33,0.308,0.306,0.301]
|
COD
|
2009299
|
C8H8CdN6S2
|
data_[Cd2H16C16S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8040]
_cell_length_b [5.7650]
_cell_length_c [14.6343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH8C8(SN3)2]
_chemical_formula_sum '[Cd2 H16 C16 S4 N12]'
_cell_volume [622.4454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.2910 0.0764 0.6387 1.0
H H2 4 0.3010 0.5069 0.3415 1.0
H H3 4 0.3745 0.6082 0.7942 1.0
H H4 4 0.4285 0.6967 0.5668 1.0
C C5 4 0.0742 0.5038 0.8976 1.0
C C6 4 0.3617 0.2083 0.6327 1.0
C C7 4 0.4344 0.5436 0.5934 1.0
C C8 4 0.4567 0.7238 0.8310 1.0
S S9 4 0.0277 0.2449 0.3385 1.0
N N10 4 0.1030 0.6778 0.9380 1.0
N N11 4 0.2925 0.0898 0.0847 1.0
N N12 4 0.4139 0.5648 0.3563 1.0
]
|
[0.382,0.572,0.452,0.649,0.452,0.435,0.323,0.936,0.412,0.74,0.274,0.324,0.671,0.695,0.543,0.572,0.53,0.382,0.382,0.332,1.0,0.852,0.799,0.727,0.689,0.677,0.646,0.596,0.575,0.526,0.507,0.504,0.504,0.502,0.493,0.49,0.476,0.472,0.471,0.46]
|
COD
|
2244059
|
C20H13N3O2SSe
|
data_[H26C40Se2S2N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7760]
_cell_length_b [9.9573]
_cell_length_c [11.4124]
_cell_angle_alpha [90.9700]
_cell_angle_beta [92.7710]
_cell_angle_gamma [94.2830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C20SeSN3O2]
_chemical_formula_sum '[H26 C40 Se2 S2 N6 O4]'
_cell_volume [879.9537]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0154 0.1708 0.9523 1.0
H H1 2 0.0525 0.8370 0.3964 1.0
H H2 2 0.1496 0.7917 0.2141 1.0
H H3 2 0.1536 0.4147 0.5679 1.0
H H4 2 0.1656 0.4454 0.9453 1.0
H H5 2 0.1857 0.4342 0.7448 1.0
H H6 2 0.2130 0.0730 0.5862 1.0
H H7 2 0.2556 0.6378 0.0510 1.0
H H8 2 0.2825 0.0838 0.9385 1.0
H H9 2 0.3793 0.8255 0.9597 1.0
H H10 2 0.3957 0.5737 0.2234 1.0
H H11 2 0.4303 0.8278 0.5384 1.0
H H12 2 0.4334 0.6955 0.3938 1.0
C C13 2 0.0149 0.1459 0.6704 1.0
C C14 2 0.0426 0.8264 0.2205 1.0
C C15 2 0.0558 0.1509 0.8790 1.0
Se Se16 2 0.0992 0.1878 0.2404 1.0
C C17 2 0.1732 0.0925 0.6597 1.0
C C18 2 0.1777 0.3659 0.3950 1.0
C C19 2 0.2016 0.4459 0.4995 1.0
C C20 2 0.2119 0.5199 0.9064 1.0
C C21 2 0.2147 0.0986 0.8713 1.0
C C22 2 0.2237 0.5127 0.7866 1.0
C C23 2 0.2494 0.4138 0.2885 1.0
C C24 2 0.2674 0.6357 0.9703 1.0
C C25 2 0.2708 0.0687 0.7613 1.0
C C26 2 0.2936 0.6250 0.7286 1.0
C C27 2 0.2940 0.5679 0.5007 1.0
C C28 2 0.3259 0.6542 0.6061 1.0
C C29 2 0.3398 0.7480 0.9169 1.0
C C30 2 0.3470 0.5408 0.2911 1.0
C C31 2 0.3506 0.7397 0.7963 1.0
C C32 2 0.3683 0.6132 0.3930 1.0
C C33 2 0.3986 0.7824 0.6055 1.0
S S34 2 0.4702 0.9986 0.7488 1.0
N N35 2 0.0920 0.2442 0.3880 1.0
N N36 2 0.2210 0.3343 0.1938 1.0
N N37 2 0.4192 0.8368 0.7189 1.0
O O38 2 0.4385 0.9918 0.1398 1.0
O O39 2 0.4503 0.9514 0.3537 1.0
]
|
[0.267,0.244,0.173,0.327,0.335,0.13,0.317,0.322,0.197,0.546,0.306,0.498,0.274,0.489,0.325,0.294,0.313,0.288,0.373,0.31,1.0,0.396,0.389,0.363,0.238,0.224,0.136,0.133,0.133,0.129,0.12,0.109,0.106,0.106,0.105,0.096,0.094,0.092,0.09,0.089]
|
COD
|
2213146
|
C12H11BrN2O2
|
data_[H44C48Br4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8344]
_cell_length_b [5.6974]
_cell_length_c [20.9693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12Br(NO)2]
_chemical_formula_sum '[H44 C48 Br4 N8 O8]'
_cell_volume [1189.6414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0604 0.5610 0.4574 1.0
H H1 4 0.1133 0.0118 0.7398 1.0
H H2 4 0.1174 0.7375 0.3579 1.0
H H3 4 0.1728 0.6624 0.9393 1.0
H H4 4 0.2182 0.1524 0.3298 1.0
H H5 4 0.2437 0.6228 0.4285 1.0
H H6 4 0.2520 0.5614 0.7959 1.0
H H7 4 0.2550 0.5030 0.0578 1.0
H H8 4 0.3653 0.1155 0.3500 1.0
H H9 4 0.4156 0.5810 0.7443 1.0
H H10 4 0.4811 0.5695 0.6584 1.0
C C11 4 0.0077 0.1349 0.8711 1.0
C C12 4 0.0802 0.7209 0.1096 1.0
C C13 4 0.1570 0.5263 0.1575 1.0
C C14 4 0.1589 0.6976 0.4105 1.0
C C15 4 0.1606 0.0695 0.7194 1.0
C C16 4 0.2449 0.1170 0.6459 1.0
C C17 4 0.2720 0.1001 0.3110 1.0
C C18 4 0.2864 0.1114 0.5952 1.0
C C19 4 0.2955 0.2063 0.2018 1.0
C C20 4 0.3749 0.2202 0.1023 1.0
C C21 4 0.3839 0.0352 0.2074 1.0
C C22 4 0.4227 0.0434 0.1566 1.0
Br Br23 4 0.4377 0.2297 0.0356 1.0
N N24 4 0.0722 0.5386 0.4191 1.0
N N25 4 0.2419 0.2429 0.2457 1.0
O O26 4 0.0147 0.1807 0.8162 1.0
O O27 4 0.0832 0.7222 0.5545 1.0
]
|
[0.417,0.377,0.241,0.399,0.257,0.543,0.678,0.427,0.561,0.257,0.948,0.77,0.967,0.166,0.343,0.2,0.706,0.564,0.948,0.687,1.0,0.842,0.797,0.642,0.611,0.566,0.53,0.484,0.479,0.437,0.424,0.419,0.415,0.393,0.366,0.365,0.337,0.326,0.32,0.296]
|
COD
|
2240557
|
C45H74Br2Cl2F8I4N2
|
data_[H148C90I8Br4N4Cl4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [13.1654]
_cell_length_b [15.0483]
_cell_length_c [16.2559]
_cell_angle_alpha [66.6680]
_cell_angle_beta [84.6540]
_cell_angle_gamma [80.8420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H74C45I4Br2N2(ClF4)2]
_chemical_formula_sum '[H148 C90 I8 Br4 N4 Cl4 F16]'
_cell_volume [2917.8990]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0015 0.0969 0.1214 1.0
H H1 2 0.0044 0.1515 0.0146 1.0
H H2 2 0.0118 0.1833 0.5469 1.0
H H3 2 0.0157 0.3861 0.5216 1.0
H H4 2 0.0200 0.2409 0.1355 1.0
H H5 2 0.0207 0.2644 0.6449 1.0
H H6 2 0.0251 0.2958 0.0287 1.0
H H7 2 0.0302 0.5543 0.5755 1.0
H H8 2 0.0357 0.7438 0.6066 1.0
H H9 2 0.0383 0.8500 0.1646 1.0
H H10 2 0.0463 0.0557 0.8546 1.0
H H11 2 0.0508 0.9230 0.2679 1.0
H H12 2 0.0663 0.0910 0.6995 1.0
H H13 2 0.0789 0.7439 0.9213 1.0
H H14 2 0.0791 0.1626 0.8033 1.0
H H15 2 0.0791 0.6873 0.7614 1.0
H H16 2 0.0851 0.3508 0.3644 1.0
H H17 2 0.0953 0.5745 0.6887 1.0
H H18 2 0.0967 0.7502 0.3234 1.0
H H19 2 0.1063 0.8262 0.4234 1.0
H H20 2 0.1265 0.2818 0.4621 1.0
H H21 2 0.1446 0.4865 0.3822 1.0
H H22 2 0.1512 0.7598 0.5707 1.0
H H23 2 0.1622 0.0477 0.2815 1.0
H H24 2 0.1631 0.5944 0.8052 1.0
H H25 2 0.1640 0.1902 0.9322 1.0
H H26 2 0.1660 0.0543 0.0723 1.0
H H27 2 0.1678 0.6231 0.4312 1.0
H H28 2 0.1773 0.1258 0.1213 1.0
H H29 2 0.1834 0.2569 0.9832 1.0
H H30 2 0.1935 0.5675 0.5347 1.0
H H31 2 0.1958 0.4106 0.4736 1.0
H H32 2 0.2039 0.8947 0.8842 1.0
H H33 2 0.2062 0.0375 0.3736 1.0
H H34 2 0.2105 0.7809 0.6864 1.0
H H35 2 0.2106 0.5972 0.6578 1.0
H H36 2 0.2109 0.0339 0.9321 1.0
H H37 2 0.2249 0.7356 0.7925 1.0
H H38 2 0.2546 0.4074 0.3011 1.0
H H39 2 0.2591 0.9571 0.7918 1.0
H H40 2 0.2690 0.7432 0.4158 1.0
H H41 2 0.2816 0.0931 0.8487 1.0
H H42 2 0.2876 0.2772 0.0790 1.0
H H43 2 0.2885 0.6962 0.5214 1.0
H H44 2 0.2946 0.6877 0.7307 1.0
H H45 2 0.3053 0.2391 0.8349 1.0
H H46 2 0.3060 0.3318 0.3925 1.0
H H47 2 0.3079 0.8475 0.8495 1.0
H H48 2 0.3170 0.3089 0.8851 1.0
H H49 2 0.3207 0.4447 0.3559 1.0
H H50 2 0.3323 0.0160 0.0326 1.0
H H51 2 0.3434 0.8951 0.9638 1.0
H H52 2 0.3486 0.1140 0.1043 1.0
H H53 2 0.3511 0.3553 0.1768 1.0
H H54 2 0.3642 0.6115 0.3946 1.0
H H55 2 0.3653 0.5467 0.4998 1.0
H H56 2 0.3793 0.4353 0.7871 1.0
H H57 2 0.3798 0.3128 0.0072 1.0
H H58 2 0.4009 0.9549 0.8719 1.0
H H59 2 0.4097 0.1928 0.1932 1.0
H H60 2 0.4161 0.0558 0.9542 1.0
H H61 2 0.4254 0.3212 0.7228 1.0
H H62 2 0.4418 0.3924 0.1040 1.0
H H63 2 0.4456 0.1460 0.0384 1.0
H H64 2 0.4572 0.6863 0.2549 1.0
H H65 2 0.4621 0.4712 0.7064 1.0
H H66 2 0.4684 0.3261 0.2062 1.0
H H67 2 0.4745 0.4035 0.5510 1.0
H H68 2 0.4749 0.7085 0.4133 1.0
H H69 2 0.4760 0.6436 0.5186 1.0
H H70 2 0.4813 0.1776 0.8531 1.0
H H71 2 0.4930 0.2478 0.9035 1.0
H H72 2 0.4974 0.4283 0.8080 1.0
H H73 2 0.4987 0.7708 0.8785 1.0
C C74 2 0.0008 0.6199 0.5340 1.0
C C75 2 0.0030 0.1195 0.7229 1.0
C C76 2 0.0036 0.7566 0.9210 1.0
C C77 2 0.0244 0.1222 0.8119 1.0
C C78 2 0.0314 0.1491 0.0705 1.0
C C79 2 0.0326 0.7786 0.3459 1.0
C C80 2 0.0518 0.7841 0.4340 1.0
C C81 2 0.0985 0.3494 0.4239 1.0
C C82 2 0.1014 0.7119 0.5898 1.0
C C83 2 0.1205 0.5103 0.0707 1.0
C C84 2 0.1322 0.5739 0.1104 1.0
C C85 2 0.1414 0.6254 0.6720 1.0
C C86 2 0.1474 0.6544 0.7509 1.0
C C87 2 0.1489 0.1223 0.0685 1.0
C C88 2 0.1538 0.0751 0.3283 1.0
C C89 2 0.1766 0.4183 0.4134 1.0
C C90 2 0.1805 0.6329 0.4859 1.0
C C91 2 0.1907 0.4955 0.0079 1.0
C C92 2 0.1978 0.1899 0.9842 1.0
C C93 2 0.2196 0.6214 0.0882 1.0
C C94 2 0.2261 0.7203 0.7391 1.0
C C95 2 0.2704 0.9079 0.8526 1.0
C C96 2 0.2730 0.3988 0.3611 1.0
C C97 2 0.2762 0.5427 0.9857 1.0
C C98 2 0.2771 0.6811 0.4692 1.0
C C99 2 0.2829 0.0399 0.9090 1.0
C C100 2 0.2896 0.0175 0.5674 1.0
C C101 2 0.2901 0.6044 0.0261 1.0
C C102 2 0.3215 0.9336 0.5526 1.0
C C103 2 0.3325 0.9453 0.9025 1.0
C C104 2 0.3420 0.0642 0.9708 1.0
C C105 2 0.3422 0.2443 0.8829 1.0
C C106 2 0.3529 0.0550 0.6053 1.0
C C107 2 0.3602 0.2596 0.0630 1.0
C C108 2 0.3688 0.6135 0.4542 1.0
C C109 2 0.3715 0.1653 0.0484 1.0
C C110 2 0.4177 0.8848 0.5757 1.0
C C111 2 0.4220 0.3383 0.1580 1.0
C C112 2 0.4290 0.2472 0.1381 1.0
C C113 2 0.4507 0.4230 0.7671 1.0
C C114 2 0.4518 0.0056 0.6290 1.0
C C115 2 0.4546 0.2412 0.8571 1.0
C C116 2 0.4700 0.6431 0.4592 1.0
C C117 2 0.4709 0.3245 0.7665 1.0
C C118 2 0.4827 0.9216 0.6125 1.0
I I119 2 0.0115 0.5995 0.1967 1.0
I I120 2 0.2473 0.7218 0.1418 1.0
I I121 2 0.2922 0.1822 0.6286 1.0
I I122 2 0.4435 0.9480 0.3105 1.0
Br Br123 2 0.1815 0.3678 0.6741 1.0
Br Br124 2 0.2848 0.8856 0.2159 1.0
N N125 2 0.0835 0.6874 0.5108 1.0
N N126 2 0.3135 0.1662 0.9714 1.0
Cl Cl127 2 0.0340 0.0602 0.3784 1.0
Cl Cl128 2 0.1758 0.1959 0.2801 1.0
F F129 2 0.0388 0.4612 0.0915 1.0
F F130 2 0.1763 0.4354 0.9682 1.0
F F131 2 0.1937 0.0629 0.5430 1.0
F F132 2 0.2574 0.8986 0.5161 1.0
F F133 2 0.3462 0.5272 0.9257 1.0
F F134 2 0.3760 0.6482 0.0032 1.0
F F135 2 0.4220 0.1271 0.3679 1.0
F F136 2 0.4494 0.8024 0.5619 1.0
]
|
[0.247,0.249,0.28,0.283,0.115,0.349,0.504,0.247,0.378,0.319,0.303,0.372,0.285,0.409,0.23,0.394,0.251,0.385,0.328,0.388,1.0,0.914,0.884,0.77,0.767,0.703,0.664,0.662,0.591,0.589,0.588,0.579,0.561,0.553,0.553,0.538,0.534,0.516,0.513,0.505]
|
COD
|
4519429
|
C32H63NO7
|
data_[H126C64N2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.6675]
_cell_length_b [7.5914]
_cell_length_c [16.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H63C32NO7]
_chemical_formula_sum '[H126 C64 N2 O14]'
_cell_volume [1657.0755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0010 0.5157 0.2345 1.0
H H1 2 0.0045 0.8940 0.2992 0.457
H H2 2 0.0071 0.9862 0.9419 1.0
H H3 2 0.0078 0.1719 0.0604 1.0
H H4 2 0.0160 0.2021 0.4124 1.0
H H5 2 0.0200 0.1664 0.2383 1.0
H H6 2 0.0203 0.8610 0.3909 0.457
H H7 2 0.0228 0.3317 0.6975 0.543
H H8 2 0.0239 0.4382 0.6203 0.543
H H9 2 0.0244 0.7624 0.3844 0.543
H H10 2 0.0265 0.5278 0.6422 0.457
H H11 2 0.0351 0.7612 0.1167 1.0
H H12 2 0.0571 0.5557 0.8247 1.0
H H13 2 0.0731 0.7590 0.5725 1.0
H H14 2 0.0842 0.0929 0.8337 1.0
H H15 2 0.0933 0.0781 0.1220 1.0
H H16 2 0.1136 0.6801 0.0625 1.0
H H17 2 0.1144 0.1979 0.6678 0.457
H H18 2 0.1149 0.3473 0.9889 1.0
H H19 2 0.1176 0.4925 0.4099 1.0
H H20 2 0.1218 0.7876 0.7079 1.0
H H21 2 0.1224 0.1213 0.6495 0.543
H H22 2 0.1236 0.2356 0.5666 0.543
H H23 2 0.1330 0.8110 0.8784 1.0
H H24 2 0.1450 0.3799 0.2467 1.0
H H25 2 0.1479 0.3426 0.6045 0.457
H H26 2 0.1520 0.4043 0.7795 0.457
H H27 2 0.1693 0.7728 0.3041 1.0
H H28 2 0.1900 0.3620 0.7870 0.543
H H29 2 0.1931 0.5367 0.7152 0.457
H H30 2 0.1933 0.3792 0.4265 1.0
H H31 2 0.2036 0.4562 0.0397 1.0
H H32 2 0.2063 0.2455 0.0398 1.0
H H33 2 0.2077 0.4605 0.6541 0.543
H H34 2 0.2089 0.8125 0.1775 1.0
H H35 2 0.2094 0.1139 0.2272 1.0
H H36 2 0.2319 0.9063 0.5909 1.0
H H37 2 0.2463 0.1844 0.7711 0.543
H H38 2 0.2688 0.1400 0.3786 1.0
H H39 2 0.2698 0.2890 0.6379 0.543
H H40 2 0.2728 0.7191 0.5660 1.0
H H41 2 0.2764 0.9801 0.9508 0.543
H H42 2 0.2779 0.5525 0.1500 1.0
H H43 2 0.2786 0.2110 0.7722 0.457
H H44 2 0.2826 0.1910 0.1667 1.0
H H45 2 0.2842 0.5593 0.3268 1.0
H H46 2 0.3123 0.4962 0.8262 0.543
H H47 2 0.3128 0.3115 0.6938 0.457
H H48 2 0.3193 0.8906 0.0234 0.457
H H49 2 0.3238 0.1177 0.0199 0.543
H H50 2 0.3297 0.5535 0.8113 0.457
H H51 2 0.3332 0.8951 0.9263 0.457
H H52 2 0.3444 0.2459 0.8936 0.457
H H53 2 0.3488 0.7148 0.9778 0.457
H H54 2 0.3536 0.8217 0.3094 1.0
H H55 2 0.3590 0.8278 0.0643 0.543
H H56 2 0.3630 0.4384 0.9326 0.457
H H57 2 0.3655 0.4367 0.7510 0.543
H H58 2 0.3665 0.0555 0.5515 1.0
H H59 2 0.3757 0.0826 0.9381 0.543
H H60 2 0.3760 0.1343 0.2927 1.0
H H61 2 0.3873 0.5976 0.6070 1.0
H H62 2 0.3967 0.8931 0.4962 1.0
H H63 2 0.4014 0.3747 0.1563 1.0
H H64 2 0.4023 0.8711 0.6742 1.0
H H65 2 0.4072 0.7547 0.2319 1.0
H H66 2 0.4107 0.7927 0.9826 0.543
H H67 2 0.4191 0.4486 0.7795 0.457
H H68 2 0.4217 0.2499 0.8816 0.543
H H69 2 0.4311 0.4409 0.4124 1.0
H H70 2 0.4603 0.1842 0.6749 1.0
H H71 2 0.4628 0.4577 0.9745 0.543
H H72 2 0.4719 0.0160 0.0053 0.457
H H73 2 0.4727 0.8598 0.1310 0.457
H H74 2 0.4791 0.3461 0.8173 0.543
H H75 2 0.4797 0.7232 0.4025 1.0
H H76 2 0.4818 0.0603 0.0900 0.543
H H77 2 0.4819 0.6372 0.5612 1.0
H H78 2 0.4868 0.4975 0.2029 1.0
H H79 2 0.4927 0.2883 0.2146 1.0
H H80 2 0.4945 0.6103 0.6606 1.0
H H81 2 0.4986 0.3404 0.0402 0.457
H H82 2 0.4987 0.1835 0.9144 0.457
C C83 2 0.0198 0.6677 0.8177 1.0
C C84 2 0.0341 0.4954 0.1140 1.0
C C85 2 0.0361 0.9957 0.8217 1.0
C C86 2 0.0480 0.1804 0.1161 1.0
C C87 2 0.0854 0.6676 0.1158 1.0
C C88 2 0.0914 0.8196 0.8227 1.0
C C89 2 0.1087 0.3465 0.1187 1.0
C C90 2 0.1198 0.3260 0.6575 0.457
C C91 2 0.1219 0.2433 0.6277 0.543
C C92 2 0.1635 0.3491 0.0394 1.0
C C93 2 0.1720 0.7048 0.1911 1.0
C C94 2 0.1850 0.3731 0.1991 1.0
C C95 2 0.1852 0.4106 0.7285 0.457
C C96 2 0.2022 0.8519 0.4684 1.0
C C97 2 0.2147 0.3330 0.6664 0.543
C C98 2 0.2422 0.5519 0.2003 1.0
C C99 2 0.2440 0.3120 0.7590 0.543
C C100 2 0.2507 0.2168 0.2170 1.0
C C101 2 0.2653 0.8439 0.5486 1.0
C C102 2 0.2856 0.3287 0.7471 0.457
C C103 2 0.3199 0.5627 0.2765 1.0
C C104 2 0.3307 0.2379 0.2914 1.0
C C105 2 0.3384 0.0290 0.9793 0.543
C C106 2 0.3388 0.3910 0.8008 0.543
C C107 2 0.3571 0.8430 0.9809 0.457
C C108 2 0.3577 0.4346 0.8052 0.457
C C109 2 0.3701 0.9255 0.5484 1.0
C C110 2 0.3831 0.3550 0.8906 0.457
C C111 2 0.3869 0.7203 0.2864 1.0
C C112 2 0.3911 0.4045 0.2836 1.0
C C113 2 0.3983 0.8835 0.0241 0.543
C C114 2 0.4332 0.3680 0.8588 0.543
C C115 2 0.4368 0.8545 0.6238 1.0
C C116 2 0.4482 0.3899 0.2074 1.0
C C117 2 0.4514 0.6573 0.6121 1.0
C C118 2 0.4643 0.8860 0.0040 0.457
C C119 2 0.4652 0.4572 0.3617 1.0
C C120 2 0.4777 0.6599 0.3486 1.0
C C121 2 0.4906 0.3130 0.9133 0.457
C C122 2 0.4956 0.9400 0.0706 0.543
N N123 2 0.0207 0.4104 0.6519 0.457
N N124 2 0.0268 0.3270 0.6416 0.543
O O125 2 0.0415 0.7264 0.6119 1.0
O O126 2 0.1256 0.7614 0.4722 1.0
O O127 2 0.1262 0.7391 0.2653 1.0
O O128 2 0.1339 0.3961 0.4348 1.0
O O129 2 0.1569 0.8251 0.7620 1.0
O O130 2 0.2267 0.9102 0.4026 1.0
O O131 2 0.2888 0.2413 0.3683 1.0
]
|
[0.708,0.593,0.552,0.226,0.123,0.302,0.226,0.552,0.321,0.463,0.198,0.454,0.21,0.289,0.454,0.454,0.302,0.294,0.469,0.256,1.0,0.84,0.58,0.58,0.539,0.52,0.489,0.451,0.444,0.436,0.433,0.427,0.424,0.421,0.386,0.383,0.368,0.365,0.35,0.34]
|
COD
|
2212789
|
C27H23N3O2
|
data_[H92C108N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6001]
_cell_length_b [17.1608]
_cell_length_c [10.8703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C27N3O2]
_chemical_formula_sum '[H92 C108 N12 O8]'
_cell_volume [2362.8832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0197 0.1454 0.3549 1.0
H H1 4 0.0316 0.1752 0.6284 1.0
H H2 4 0.0514 0.0687 0.9023 1.0
H H3 4 0.0805 0.5071 0.3426 1.0
H H4 4 0.0956 0.5041 0.4925 1.0
H H5 4 0.1281 0.6474 0.7703 1.0
H H6 4 0.1601 0.6607 0.9226 1.0
H H7 4 0.2051 0.1411 0.4344 1.0
H H8 4 0.2108 0.1310 0.0938 1.0
H H9 4 0.2117 0.1861 0.7006 1.0
H H10 4 0.2359 0.6876 0.8513 1.0
H H11 4 0.2474 0.5108 0.3229 1.0
H H12 4 0.2552 0.5262 0.0413 1.0
H H13 4 0.2903 0.6686 0.5692 1.0
H H14 4 0.2966 0.2242 0.3524 1.0
H H15 4 0.3013 0.0210 0.3205 1.0
H H16 4 0.3401 0.0400 0.5714 1.0
H H17 4 0.3612 0.5368 0.6705 1.0
H H18 4 0.3653 0.5368 0.1552 1.0
H H19 4 0.3791 0.1772 0.1444 1.0
H H20 4 0.4148 0.0374 0.8690 1.0
H H21 4 0.4595 0.6348 0.0937 1.0
H H22 4 0.4757 0.1906 0.5528 1.0
C C23 4 0.0057 0.2360 0.2343 1.0
C C24 4 0.0573 0.1807 0.3242 1.0
C C25 4 0.0654 0.2137 0.6894 1.0
C C26 4 0.0994 0.0255 0.9195 1.0
C C27 4 0.1111 0.7410 0.3166 1.0
C C28 4 0.1634 0.6819 0.8425 1.0
C C29 4 0.1690 0.1775 0.3707 1.0
C C30 4 0.1734 0.2196 0.7335 1.0
C C31 4 0.2104 0.0555 0.9526 1.0
C C32 4 0.2233 0.2273 0.3226 1.0
C C33 4 0.2519 0.1118 0.0485 1.0
C C34 4 0.2733 0.0278 0.8868 1.0
C C35 4 0.3199 0.6806 0.2882 1.0
C C36 4 0.3252 0.6670 0.5098 1.0
C C37 4 0.3294 0.5153 0.0689 1.0
C C38 4 0.3450 0.5224 0.8455 1.0
C C39 4 0.3526 0.1401 0.0783 1.0
C C40 4 0.3724 0.5514 0.9727 1.0
C C41 4 0.3739 0.0565 0.9148 1.0
C C42 4 0.3814 0.5566 0.7558 1.0
C C43 4 0.4149 0.1134 0.0104 1.0
C C44 4 0.4310 0.6534 0.5555 1.0
C C45 4 0.4398 0.6148 0.0086 1.0
C C46 4 0.4480 0.6205 0.7920 1.0
C C47 4 0.4766 0.6435 0.4568 1.0
C C48 4 0.4781 0.6486 0.9207 1.0
C C49 4 0.4925 0.6574 0.7001 1.0
N N50 4 0.1578 0.6756 0.3350 1.0
N N51 4 0.2704 0.6783 0.3810 1.0
N N52 4 0.4228 0.6570 0.3310 1.0
O O53 4 0.2686 0.7004 0.1746 1.0
O O54 4 0.4237 0.1918 0.7589 1.0
]
|
[0.193,0.476,0.361,0.225,0.279,0.297,0.155,0.297,0.441,0.366,0.64,0.308,0.25,0.219,0.318,0.247,0.348,0.334,0.226,0.381,1.0,0.822,0.793,0.674,0.637,0.591,0.551,0.505,0.49,0.476,0.445,0.396,0.379,0.358,0.355,0.354,0.336,0.318,0.301,0.289]
|
COD
|
2023309
|
C17H14F6S2
|
data_[H112C136S16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0470]
_cell_length_b [17.4000]
_cell_length_c [16.2810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17(SF3)2]
_chemical_formula_sum '[H112 C136 S16 F48]'
_cell_volume [3410.0237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0158 0.1217 0.5642 1.0
H H1 4 0.0188 0.1213 0.9356 1.0
H H2 4 0.1061 0.5824 0.7769 1.0
H H3 4 0.1355 0.0676 0.7789 1.0
H H4 4 0.1612 0.6487 0.4865 1.0
H H5 4 0.1613 0.5040 0.8100 1.0
H H6 4 0.1638 0.5789 0.8671 1.0
H H7 4 0.1673 0.5169 0.3108 1.0
H H8 4 0.1841 0.1201 0.4689 1.0
H H9 4 0.1887 0.0558 0.8696 1.0
H H10 4 0.2028 0.5682 0.4517 1.0
H H11 4 0.2348 0.0363 0.4549 1.0
H H12 4 0.2658 0.1699 0.6928 1.0
H H13 4 0.2688 0.6080 0.5276 1.0
H H14 4 0.2723 0.6853 0.7016 1.0
H H15 4 0.2873 0.0908 0.5255 1.0
H H16 4 0.2895 0.1802 0.0410 1.0
H H17 4 0.2932 0.2366 0.8371 1.0
H H18 4 0.2979 0.2395 0.4938 1.0
H H19 4 0.3039 0.6927 0.0449 1.0
H H20 4 0.3160 0.7457 0.8475 1.0
H H21 4 0.3349 0.6077 0.6780 1.0
H H22 4 0.3378 0.0950 0.6742 1.0
H H23 4 0.3513 0.7307 0.5047 1.0
H H24 4 0.3948 0.1781 0.6744 1.0
H H25 4 0.4014 0.6873 0.6821 1.0
H H26 4 0.4063 0.2238 0.0382 1.0
H H27 4 0.4345 0.7098 0.0500 1.0
C C28 4 0.0003 0.2344 0.2412 1.0
C C29 4 0.0117 0.5267 0.8599 1.0
C C30 4 0.0158 0.6032 0.2116 1.0
C C31 4 0.0198 0.5768 0.5839 1.0
C C32 4 0.0255 0.0245 0.8591 1.0
C C33 4 0.0257 0.6854 0.1835 1.0
C C34 4 0.0299 0.1002 0.2134 1.0
C C35 4 0.0436 0.0733 0.5825 1.0
C C36 4 0.0455 0.5408 0.1572 1.0
C C37 4 0.0463 0.0348 0.1595 1.0
C C38 4 0.0638 0.1794 0.1865 1.0
C C39 4 0.1201 0.5500 0.8255 1.0
C C40 4 0.1234 0.5578 0.5597 1.0
C C41 4 0.1390 0.0335 0.8268 1.0
C C42 4 0.1400 0.0424 0.5558 1.0
C C43 4 0.1952 0.5992 0.5013 1.0
C C44 4 0.2183 0.0752 0.4961 1.0
C C45 4 0.3331 0.1909 0.8506 1.0
C C46 4 0.3367 0.2124 0.0074 1.0
C C47 4 0.3392 0.1459 0.7001 1.0
C C48 4 0.3427 0.6571 0.7066 1.0
C C49 4 0.3492 0.6971 0.8586 1.0
C C50 4 0.3617 0.1705 0.9295 1.0
C C51 4 0.3660 0.7148 0.0159 1.0
C C52 4 0.3683 0.1378 0.7900 1.0
C C53 4 0.3724 0.6431 0.7956 1.0
C C54 4 0.3789 0.6729 0.9362 1.0
C C55 4 0.4211 0.5773 0.8279 1.0
C C56 4 0.4256 0.0771 0.8256 1.0
C C57 4 0.4361 0.0697 0.3080 1.0
C C58 4 0.4631 0.5115 0.7833 1.0
C C59 4 0.4675 0.5681 0.3191 1.0
C C60 4 0.4762 0.0120 0.7850 1.0
C C61 4 0.4972 0.6212 0.2485 1.0
S S62 4 0.1656 0.5457 0.1010 1.0
S S63 4 0.1683 0.0263 0.1063 1.0
S S64 4 0.4341 0.0849 0.9320 1.0
S S65 4 0.4356 0.5822 0.9343 1.0
F F66 4 0.0415 0.1939 0.1059 1.0
F F67 4 0.0476 0.2022 0.3794 1.0
F F68 4 0.0571 0.2010 0.7603 1.0
F F69 4 0.0955 0.7445 0.7990 1.0
F F70 4 0.1278 0.7033 0.1564 1.0
F F71 4 0.1757 0.1907 0.1991 1.0
F F72 4 0.3256 0.0856 0.2965 1.0
F F73 4 0.3677 0.5852 0.3487 1.0
F F74 4 0.4012 0.6429 0.2080 1.0
F F75 4 0.4496 0.1850 0.2273 1.0
F F76 4 0.4566 0.0792 0.1169 1.0
F F77 4 0.4607 0.0847 0.3882 1.0
]
|
[0.421,0.779,0.434,0.717,0.712,0.576,0.544,0.481,0.661,0.415,0.531,0.61,0.477,0.469,0.489,0.425,0.986,0.431,0.683,0.557,1.0,0.961,0.836,0.819,0.816,0.803,0.793,0.79,0.751,0.723,0.721,0.721,0.707,0.685,0.671,0.663,0.66,0.628,0.62,0.619]
|
COD
|
2021944
|
C49H61N5O9
|
data_[H122C98N10O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.6450]
_cell_length_b [19.1610]
_cell_length_c [11.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H61C49N5O9]
_chemical_formula_sum '[H122 C98 N10 O18]'
_cell_volume [2341.2301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0061 0.7512 0.0745 0.59
H H1 2 0.0107 0.9544 0.4526 1.0
H H2 2 0.0133 0.3443 0.0420 0.59
H H3 2 0.0150 0.7370 0.0830 0.41
H H4 2 0.0167 0.2567 0.2490 0.59
H H5 2 0.0187 0.7545 0.7453 0.41
H H6 2 0.0289 0.2092 0.4705 1.0
H H7 2 0.0319 0.0658 0.8470 1.0
H H8 2 0.0584 0.1493 0.2175 1.0
H H9 2 0.0681 0.4549 0.3450 1.0
H H10 2 0.0705 0.1789 0.9480 0.59
H H11 2 0.0775 0.8548 0.1524 1.0
H H12 2 0.0863 0.4995 0.7272 1.0
H H13 2 0.0865 0.1796 0.9626 0.41
H H14 2 0.0867 0.3582 0.1413 0.41
H H15 2 0.0879 0.4531 0.8431 1.0
H H16 2 0.0968 0.8019 0.8401 0.41
H H17 2 0.1061 0.7924 0.8160 0.59
H H18 2 0.1104 0.3507 0.1555 0.59
H H19 2 0.1118 0.2808 0.6258 1.0
H H20 2 0.1135 0.8649 0.5580 1.0
H H21 2 0.1195 0.9931 0.1216 1.0
H H22 2 0.1281 0.3193 0.9644 0.41
H H23 2 0.1296 0.6385 0.1983 1.0
H H24 2 0.1354 0.6344 0.7474 0.12
H H25 2 0.1487 0.7176 0.7493 0.12
H H26 2 0.1520 0.6694 0.7231 0.88
H H27 2 0.1620 0.4676 0.1691 1.0
H H28 2 0.1675 0.2960 0.2027 0.41
H H29 2 0.1808 0.4960 0.4161 1.0
H H30 2 0.1816 0.7665 0.2601 1.0
H H31 2 0.1860 0.2937 0.5110 1.0
H H32 2 0.1949 0.2339 0.1115 0.59
H H33 2 0.2014 0.7725 0.4613 1.0
H H34 2 0.2053 0.6404 0.3241 1.0
H H35 2 0.2083 0.2832 0.9982 0.59
H H36 2 0.2151 0.9210 0.8911 1.0
H H37 2 0.2172 0.2051 0.7857 1.0
H H38 2 0.2216 0.2626 0.0263 0.41
H H39 2 0.2298 0.5987 0.7454 0.88
H H40 2 0.2409 0.0829 0.5344 1.0
H H41 2 0.2567 0.6706 0.6985 0.12
H H42 2 0.2753 0.5658 0.1355 1.0
H H43 2 0.2768 0.0592 0.9940 1.0
H H44 2 0.2812 0.4510 0.2585 1.0
H H45 2 0.2997 0.6676 0.7050 0.88
H H46 2 0.3000 0.9709 0.4748 0.597
H H47 2 0.3086 0.8709 0.0619 1.0
H H48 2 0.3107 0.4791 0.9822 1.0
H H49 2 0.3128 0.9243 0.7915 1.0
H H50 2 0.3227 0.9813 0.5036 0.403
H H51 2 0.3276 0.7625 0.9356 0.12
H H52 2 0.3324 0.0464 0.8169 1.0
H H53 2 0.3333 0.4109 0.8201 1.0
H H54 2 0.3464 0.5642 0.2632 1.0
H H55 2 0.3503 0.3320 0.2507 1.0
H H56 2 0.3522 0.9554 0.3752 0.403
H H57 2 0.3707 0.5509 0.5705 0.597
H H58 2 0.3808 0.2540 0.2116 1.0
H H59 2 0.3816 0.5884 0.4993 0.403
H H60 2 0.3937 0.9602 0.3718 0.597
H H61 2 0.3942 0.6378 0.9966 0.88
H H62 2 0.4041 0.6943 0.1987 1.0
H H63 2 0.4041 0.2782 0.5178 1.0
H H64 2 0.4047 0.7495 0.3847 1.0
H H65 2 0.4090 0.1745 0.8842 1.0
H H66 2 0.4096 0.6972 0.9832 0.12
H H67 2 0.4157 0.6011 0.4693 0.597
H H68 2 0.4201 0.7238 0.8523 0.12
H H69 2 0.4230 0.3187 0.1353 1.0
H H70 2 0.4325 0.6258 0.8658 0.88
H H71 2 0.4357 0.4793 0.5949 0.403
H H72 2 0.4372 0.7026 0.9209 0.88
H H73 2 0.4495 0.1549 0.3837 0.403
H H74 2 0.4501 0.1534 0.4007 0.597
H H75 2 0.4569 0.0180 0.5999 0.597
H H76 2 0.4600 0.4641 0.4703 0.597
H H77 2 0.4640 0.4668 0.4600 0.403
H H78 2 0.4769 0.5002 0.1158 1.0
H H79 2 0.4769 0.8534 0.2000 1.0
H H80 2 0.4869 0.0889 0.5636 0.403
H H81 2 0.4907 0.1010 0.3008 0.597
H H82 2 0.4956 0.5912 0.6901 0.403
C C83 2 0.0022 0.0811 0.1036 1.0
C C84 2 0.0192 0.6003 0.4211 1.0
C C85 2 0.0241 0.7699 0.8276 1.0
C C86 2 0.0298 0.9133 0.2906 1.0
C C87 2 0.0330 0.4724 0.7782 1.0
C C88 2 0.0395 0.7056 0.9112 1.0
C C89 2 0.0402 0.2219 0.9849 1.0
C C90 2 0.0441 0.9160 0.4125 1.0
C C91 2 0.0620 0.3178 0.1035 0.59
C C92 2 0.0631 0.5627 0.3139 1.0
C C93 2 0.0656 0.0204 0.1732 1.0
C C94 2 0.0837 0.8572 0.2350 1.0
C C95 2 0.0992 0.3070 0.1430 0.41
C C96 2 0.1064 0.8632 0.4753 1.0
C C97 2 0.1075 0.1941 0.5159 1.0
C C98 2 0.1294 0.4935 0.3414 1.0
C C99 2 0.1340 0.2807 0.0218 0.41
C C100 2 0.1465 0.8048 0.2991 1.0
C C101 2 0.1487 0.2625 0.0511 0.59
C C102 2 0.1516 0.0284 0.7475 1.0
C C103 2 0.1578 0.8083 0.4180 1.0
C C104 2 0.1662 0.6094 0.2632 1.0
C C105 2 0.1699 0.2593 0.5724 1.0
C C106 2 0.1778 0.6977 0.9482 1.0
C C107 2 0.1927 0.1595 0.4319 1.0
C C108 2 0.2121 0.4844 0.2391 1.0
C C109 2 0.2331 0.6496 0.7517 0.88
C C110 2 0.2563 0.0220 0.8432 1.0
C C111 2 0.2641 0.5580 0.2192 1.0
C C112 2 0.2644 0.0559 0.2655 1.0
C C113 2 0.2902 0.9457 0.8656 1.0
C C114 2 0.2920 0.2414 0.6391 1.0
C C115 2 0.2939 0.2128 0.7499 1.0
C C116 2 0.3333 0.0644 0.3854 1.0
C C117 2 0.3704 0.9919 0.4348 1.0
C C118 2 0.3866 0.8935 0.0518 1.0
C C119 2 0.3895 0.4575 0.9718 1.0
C C120 2 0.3921 0.6580 0.9182 0.88
C C121 2 0.3974 0.9351 0.9558 1.0
C C122 2 0.4015 0.4164 0.8769 1.0
C C123 2 0.4048 0.2561 0.5918 1.0
C C124 2 0.4087 0.1952 0.8091 1.0
C C125 2 0.4116 0.3022 0.2145 1.0
C C126 2 0.4448 0.5678 0.5311 0.597
C C127 2 0.4604 0.1037 0.3802 1.0
C C128 2 0.4663 0.8050 0.7159 1.0
C C129 2 0.4712 0.5743 0.5069 0.403
C C130 2 0.4813 0.7072 0.2389 1.0
C C131 2 0.4816 0.7395 0.3506 1.0
C C132 2 0.4850 0.0057 0.5221 0.597
C C133 2 0.4864 0.4949 0.5310 0.403
C C134 2 0.4868 0.8833 0.1353 1.0
C C135 2 0.4875 0.4690 0.0530 1.0
C C136 2 0.1950 0.6730 0.7580 0.12
C C137 2 0.3630 0.7170 0.9150 0.12
N N138 2 0.0159 0.1441 0.1499 1.0
N N139 2 0.0423 0.0538 0.7744 1.0
N N140 2 0.2512 0.1005 0.4650 1.0
N N141 2 0.2599 0.6696 0.8749 1.0
N N142 2 0.3687 0.8031 0.6648 1.0
O O143 2 0.0616 0.5672 0.9855 1.0
O O144 2 0.0631 0.5925 0.5188 1.0
O O145 2 0.0720 0.1485 0.6074 1.0
O O146 2 0.1409 0.0444 0.2745 1.0
O O147 2 0.1732 0.0100 0.6471 1.0
O O148 2 0.2089 0.1893 0.3389 1.0
O O149 2 0.2167 0.0572 0.9430 1.0
O O150 2 0.2172 0.7160 0.0466 1.0
O O151 2 0.3169 0.0534 0.1754 1.0
]
|
[0.216,0.357,0.274,0.385,0.333,0.443,0.225,0.452,0.266,0.346,0.369,0.207,0.166,0.647,0.134,0.745,0.159,0.439,0.284,0.288,1.0,0.958,0.948,0.601,0.497,0.427,0.371,0.316,0.294,0.286,0.281,0.277,0.274,0.265,0.262,0.253,0.238,0.231,0.218,0.207]
|
COD
|
2217375
|
C18H24N2O25Y2
|
data_[Y2H24C18N2O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4270]
_cell_length_b [9.2070]
_cell_length_c [11.5220]
_cell_angle_alpha [74.1600]
_cell_angle_beta [71.7600]
_cell_angle_gamma [80.0100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y2H24C18N2O25]
_chemical_formula_sum '[Y2 H24 C18 N2 O25]'
_cell_volume [716.5267]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.3940 0.9459 0.2792 1.0
H H1 2 0.0037 0.2670 0.5003 0.5
H H2 2 0.0191 0.0193 0.3884 1.0
H H3 2 0.0252 0.9964 0.2728 1.0
H H4 2 0.1035 0.6067 0.4608 0.5
H H5 2 0.1321 0.7878 0.9096 1.0
H H6 2 0.2358 0.0428 0.8614 1.0
H H7 2 0.2853 0.3461 0.9091 1.0
H H8 2 0.2862 0.4994 0.2030 1.0
H H9 2 0.3359 0.0316 0.9466 1.0
H H10 2 0.3942 0.4764 0.3793 1.0
H H11 2 0.3968 0.6991 0.4765 1.0
H H12 2 0.4299 0.3285 0.3639 1.0
H H13 2 0.4474 0.3322 0.6193 1.0
C C14 2 0.1769 0.6925 0.9491 1.0
C C15 2 0.1873 0.7916 0.1298 1.0
C C16 2 0.2095 0.5698 0.8933 1.0
C C17 2 0.2101 0.6653 0.0648 1.0
C C18 2 0.2644 0.4243 0.9494 1.0
C C19 2 0.2687 0.5187 0.1238 1.0
C C20 2 0.2913 0.3978 0.0685 1.0
C C21 2 0.3395 0.2400 0.1373 1.0
C C22 2 0.3949 0.0058 0.5368 1.0
N N23 2 0.1769 0.5962 0.7681 1.0
O O24 2 0.0067 0.3583 0.5020 0.5
O O25 2 0.0460 0.8849 0.1325 1.0
O O26 2 0.0652 0.9617 0.3376 1.0
O O27 2 0.1269 0.7245 0.7181 1.0
O O28 2 0.1979 0.4894 0.7222 1.0
O O29 2 0.2779 0.9864 0.4850 1.0
O O30 2 0.3182 0.7902 0.1793 1.0
O O31 2 0.3226 0.0796 0.8750 1.0
O O32 2 0.3332 0.1288 0.0962 1.0
O O33 2 0.3556 0.0325 0.6429 1.0
O O34 2 0.3768 0.3842 0.4156 1.0
O O35 2 0.3821 0.2183 0.2395 1.0
O O36 2 0.4350 0.6994 0.3988 1.0
]
|
[0.321,0.372,0.262,0.46,0.478,0.487,0.293,0.459,0.504,0.581,0.346,0.584,0.274,0.579,0.408,0.431,0.445,0.472,0.443,0.265,1.0,0.659,0.627,0.571,0.477,0.465,0.438,0.428,0.42,0.4,0.398,0.397,0.388,0.38,0.379,0.366,0.364,0.343,0.339,0.333]
|
COD
|
2212742
|
C27H30S
|
data_[H120C108S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8440]
_cell_length_b [11.8690]
_cell_length_c [15.1564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H30C27S]
_chemical_formula_sum '[H120 C108 S4]'
_cell_volume [2318.9439]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0043 0.2331 0.8756 1.0
H H1 4 0.0083 0.0650 0.3911 1.0
H H2 4 0.0386 0.1010 0.0775 1.0
H H3 4 0.0903 0.0613 0.3546 1.0
H H4 4 0.0949 0.2249 0.8508 1.0
H H5 4 0.1023 0.1594 0.9440 1.0
H H6 4 0.1082 0.6553 0.3515 1.0
H H7 4 0.1136 0.0013 0.4559 1.0
H H8 4 0.1152 0.5522 0.6818 1.0
H H9 4 0.1322 0.0016 0.7752 1.0
H H10 4 0.1390 0.5535 0.4265 1.0
H H11 4 0.1537 0.7186 0.9952 1.0
H H12 4 0.1784 0.6406 0.8426 1.0
H H13 4 0.1861 0.6775 0.5681 1.0
H H14 4 0.2192 0.5858 0.2942 1.0
H H15 4 0.2449 0.0182 0.8666 1.0
H H16 4 0.2578 0.1734 0.4562 1.0
H H17 4 0.2583 0.6617 0.1621 1.0
H H18 4 0.2735 0.1055 0.5515 1.0
H H19 4 0.2742 0.2375 0.5535 1.0
H H20 4 0.2975 0.2210 0.7397 1.0
H H21 4 0.2991 0.0164 0.1042 1.0
H H22 4 0.3136 0.6349 0.0993 1.0
H H23 4 0.3479 0.7397 0.1717 1.0
H H24 4 0.3759 0.1261 0.3421 1.0
H H25 4 0.3984 0.5353 0.3068 1.0
H H26 4 0.4120 0.1178 0.9069 1.0
H H27 4 0.4472 0.5567 0.8558 1.0
H H28 4 0.4601 0.1010 0.1999 1.0
H H29 4 0.4709 0.2047 0.5354 1.0
C C30 4 0.0782 0.2272 0.9044 1.0
C C31 4 0.0810 0.0652 0.4129 1.0
C C32 4 0.1065 0.1066 0.1309 1.0
C C33 4 0.1299 0.1726 0.4714 1.0
C C34 4 0.1530 0.0140 0.1935 1.0
C C35 4 0.1605 0.2076 0.1474 1.0
C C36 4 0.1646 0.6048 0.3941 1.0
C C37 4 0.1928 0.5364 0.3262 1.0
C C38 4 0.2120 0.7342 0.5402 1.0
C C39 4 0.2439 0.1722 0.5117 1.0
C C40 4 0.2489 0.6525 0.8678 1.0
C C41 4 0.2530 0.6747 0.4769 1.0
C C42 4 0.2545 0.0181 0.2730 1.0
C C43 4 0.2604 0.2121 0.2270 1.0
C C44 4 0.2900 0.6940 0.1261 1.0
C C45 4 0.2977 0.7406 0.9332 1.0
C C46 4 0.3047 0.5806 0.8391 1.0
C C47 4 0.3079 0.1201 0.2892 1.0
C C48 4 0.3478 0.6034 0.5427 1.0
C C49 4 0.3567 0.5112 0.6022 1.0
C C50 4 0.4031 0.7384 0.4697 1.0
C C51 4 0.4097 0.6028 0.8756 1.0
C C52 4 0.4345 0.6426 0.5392 1.0
C C53 4 0.4530 0.0395 0.1589 1.0
C C54 4 0.4590 0.6916 0.9405 1.0
C C55 4 0.4621 0.0001 0.8450 1.0
C C56 4 0.4698 0.0913 0.9046 1.0
S S57 4 0.0993 0.1712 0.5744 1.0
]
|
[0.259,0.261,0.274,0.261,0.215,0.182,0.149,0.282,0.224,0.173,0.334,0.54,0.34,0.282,0.37,0.329,0.341,0.37,0.224,0.211,1.0,0.87,0.856,0.655,0.63,0.517,0.483,0.474,0.426,0.328,0.308,0.301,0.288,0.286,0.281,0.259,0.251,0.246,0.239,0.239]
|
COD
|
2223489
|
C11H16AgClN6O4
|
data_[Ag4H64C44N24Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3952]
_cell_length_b [7.8324]
_cell_length_c [19.4807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH16C11N6ClO4]
_chemical_formula_sum '[Ag4 H64 C44 N24 Cl4 O16]'
_cell_volume [1548.4686]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.4703 0.0452 0.7795 1.0
H H1 4 0.0600 0.0021 0.3563 1.0
H H2 4 0.0790 0.6513 0.3051 1.0
H H3 4 0.0878 0.5953 0.9803 1.0
H H4 4 0.1113 0.1903 0.3693 1.0
H H5 4 0.1166 0.7000 0.1017 1.0
H H6 4 0.1221 0.0097 0.9294 1.0
H H7 4 0.1763 0.5337 0.2998 1.0
H H8 4 0.1885 0.0418 0.3616 1.0
H H9 4 0.1922 0.5717 0.1769 1.0
H H10 4 0.1979 0.7318 0.3087 1.0
H H11 4 0.2614 0.0345 0.0720 1.0
H H12 4 0.2631 0.7365 0.1760 1.0
H H13 4 0.3784 0.2292 0.8640 1.0
H H14 4 0.4069 0.2113 0.4455 1.0
H H15 4 0.4200 0.6570 0.7985 1.0
H H16 4 0.4408 0.7202 0.8774 1.0
C C17 4 0.1371 0.0727 0.3823 1.0
C C18 4 0.1691 0.6352 0.3245 1.0
C C19 4 0.1700 0.5429 0.0123 1.0
C C20 4 0.2006 0.6489 0.1419 1.0
C C21 4 0.2069 0.5352 0.4585 1.0
C C22 4 0.2171 0.0479 0.4747 1.0
C C23 4 0.2461 0.5552 0.0980 1.0
C C24 4 0.2525 0.6182 0.4169 1.0
C C25 4 0.2903 0.5218 0.5433 1.0
C C26 4 0.4083 0.0965 0.6027 1.0
C C27 4 0.4494 0.6670 0.5423 1.0
N N28 4 0.3373 0.1159 0.5197 1.0
N N29 4 0.3659 0.0176 0.6447 1.0
N N30 4 0.3723 0.6839 0.4580 1.0
N N31 4 0.4132 0.5867 0.5875 1.0
N N32 4 0.4312 0.2365 0.9176 1.0
N N33 4 0.4691 0.6664 0.8522 1.0
Cl Cl34 4 0.1830 0.1428 0.1879 1.0
O O35 4 0.1084 0.1816 0.1012 1.0
O O36 4 0.1334 0.5039 0.7031 1.0
O O37 4 0.1804 0.2178 0.7327 1.0
O O38 4 0.3186 0.1130 0.2187 1.0
]
|
[0.426,0.299,0.308,0.453,0.39,0.203,0.412,0.216,0.838,0.327,0.224,0.359,0.41,0.675,0.535,0.913,0.378,0.526,0.495,0.273,1.0,0.988,0.863,0.842,0.691,0.584,0.481,0.448,0.409,0.389,0.377,0.337,0.332,0.292,0.286,0.278,0.277,0.277,0.249,0.248]
|
COD
|
2242893
|
C28H30N8O3
|
data_[H120C112N32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7007]
_cell_length_b [7.0419]
_cell_length_c [31.2567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H30C28N8O3]
_chemical_formula_sum '[H120 C112 N32 O12]'
_cell_volume [2547.9105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0034 0.1862 0.8432 1.0
H H1 4 0.0393 0.2062 0.0894 1.0
H H2 4 0.0545 0.6682 0.5119 1.0
H H3 4 0.0551 0.6305 0.8069 1.0
H H4 4 0.0703 0.0764 0.6006 1.0
H H5 4 0.1012 0.2368 0.6367 1.0
H H6 4 0.1120 0.0950 0.2557 1.0
H H7 4 0.1149 0.6162 0.7370 1.0
H H8 4 0.1276 0.0037 0.7620 1.0
H H9 4 0.1317 0.1598 0.9699 1.0
H H10 4 0.1572 0.5576 0.1910 1.0
H H11 4 0.1623 0.1738 0.8978 1.0
H H12 4 0.1669 0.0559 0.2125 1.0
H H13 4 0.1762 0.6880 0.9305 1.0
H H14 4 0.1842 0.6917 0.6397 1.0
H H15 4 0.2104 0.1021 0.5360 1.0
H H16 4 0.2364 0.2110 0.0649 1.0
H H17 4 0.2825 0.0869 0.5834 1.0
H H18 4 0.2844 0.0774 0.8144 1.0
H H19 4 0.3379 0.2392 0.4721 1.0
H H20 4 0.3441 0.5571 0.1724 1.0
H H21 4 0.3463 0.0120 0.1448 1.0
H H22 4 0.3637 0.7220 0.9494 1.0
H H23 4 0.3708 0.0250 0.2208 1.0
H H24 4 0.3888 0.1860 0.1592 1.0
H H25 4 0.3995 0.0744 0.9058 1.0
H H26 4 0.4036 0.2025 0.3964 1.0
H H27 4 0.4524 0.1498 0.8645 1.0
H H28 4 0.4704 0.0985 0.7956 1.0
H H29 4 0.4983 0.1660 0.5926 1.0
C C30 4 0.0084 0.6828 0.6273 1.0
C C31 4 0.0434 0.6717 0.5414 1.0
C C32 4 0.0450 0.1965 0.6120 1.0
C C33 4 0.0673 0.1676 0.9476 1.0
C C34 4 0.0703 0.6697 0.8738 1.0
C C35 4 0.0860 0.1746 0.9049 1.0
C C36 4 0.1036 0.6367 0.8340 1.0
C C37 4 0.1202 0.6861 0.6172 1.0
C C38 4 0.1384 0.6810 0.5740 1.0
C C39 4 0.1565 0.0047 0.2409 1.0
C C40 4 0.2034 0.0087 0.7545 1.0
C C41 4 0.2213 0.5291 0.2123 1.0
C C42 4 0.2250 0.6141 0.8418 1.0
C C43 4 0.2670 0.1657 0.5574 1.0
C C44 4 0.2717 0.5263 0.7673 1.0
C C45 4 0.2898 0.7163 0.5243 1.0
C C46 4 0.2963 0.0537 0.7855 1.0
C C47 4 0.3033 0.5740 0.8106 1.0
C C48 4 0.3318 0.5258 0.2010 1.0
C C49 4 0.3762 0.1949 0.5391 1.0
C C50 4 0.3951 0.2301 0.4970 1.0
C C51 4 0.4070 0.0643 0.7745 1.0
C C52 4 0.4118 0.7180 0.5340 1.0
C C53 4 0.4244 0.0244 0.7323 1.0
C C54 4 0.4266 0.5824 0.8180 1.0
C C55 4 0.4393 0.6877 0.5788 1.0
C C56 4 0.4440 0.1764 0.8947 1.0
C C57 4 0.4851 0.7495 0.0020 1.0
N N58 4 0.1671 0.6666 0.9024 1.0
N N59 4 0.2522 0.6826 0.5640 1.0
N N60 4 0.2644 0.6334 0.8842 1.0
N N61 4 0.3452 0.6670 0.5975 1.0
N N62 4 0.3664 0.5066 0.7483 1.0
N N63 4 0.4385 0.7282 0.9602 1.0
N N64 4 0.4622 0.5341 0.7789 1.0
N N65 4 0.4785 0.1938 0.5645 1.0
O O66 4 0.2248 0.7411 0.4888 1.0
O O67 4 0.3466 0.0938 0.1651 1.0
O O68 4 0.4984 0.6279 0.8507 1.0
]
|
[0.19,0.177,0.189,0.207,0.25,0.37,0.751,0.385,0.236,0.756,0.163,0.309,0.288,0.778,0.227,0.191,0.711,0.403,0.378,0.636,1.0,0.364,0.348,0.279,0.211,0.201,0.175,0.163,0.149,0.139,0.12,0.117,0.104,0.099,0.092,0.08,0.079,0.078,0.078,0.074]
|
COD
|
2207211
|
C21H16ClNO
|
data_[H32C42N2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7720]
_cell_length_b [9.7380]
_cell_length_c [11.3060]
_cell_angle_alpha [86.0200]
_cell_angle_beta [74.0800]
_cell_angle_gamma [69.2600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C21NClO]
_chemical_formula_sum '[H32 C42 N2 Cl2 O2]'
_cell_volume [868.1386]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0072 0.0461 0.3265 1.0
H H1 2 0.0221 0.8259 0.0356 1.0
H H2 2 0.0941 0.5184 0.1676 1.0
H H3 2 0.1095 0.3321 0.3067 1.0
H H4 2 0.1348 0.9580 0.1271 1.0
H H5 2 0.2200 0.2174 0.8550 1.0
H H6 2 0.2373 0.4200 0.5922 1.0
H H7 2 0.2394 0.1892 0.4473 1.0
H H8 2 0.3050 0.4864 0.9885 1.0
H H9 2 0.3130 0.8279 0.4013 1.0
H H10 2 0.3411 0.1404 0.6516 1.0
H H11 2 0.3605 0.3997 0.7512 1.0
H H12 2 0.4273 0.7833 0.6655 1.0
H H13 2 0.4581 0.5808 0.7864 1.0
H H14 2 0.4636 0.9244 0.9240 1.0
H H15 2 0.4739 0.7317 0.0573 1.0
C C16 2 0.0293 0.1394 0.8833 1.0
C C17 2 0.0372 0.0088 0.7092 1.0
C C18 2 0.0380 0.9397 0.1714 1.0
C C19 2 0.1729 0.1667 0.8175 1.0
C C20 2 0.1802 0.0386 0.6410 1.0
C C21 2 0.1845 0.4299 0.1502 1.0
C C22 2 0.1929 0.3176 0.2325 1.0
C C23 2 0.2466 0.1189 0.6964 1.0
C C24 2 0.2539 0.6160 0.5354 1.0
C C25 2 0.2546 0.9904 0.5093 1.0
C C26 2 0.2702 0.0923 0.4213 1.0
C C27 2 0.2742 0.4938 0.6075 1.0
C C28 2 0.3095 0.4102 0.0432 1.0
C C29 2 0.3095 0.7274 0.5564 1.0
C C30 2 0.3236 0.1838 0.2061 1.0
C C31 2 0.3308 0.0591 0.2918 1.0
C C32 2 0.3487 0.4812 0.7018 1.0
C C33 2 0.3875 0.7111 0.6509 1.0
C C34 2 0.4065 0.5898 0.7232 1.0
C C35 2 0.4410 0.2801 0.0156 1.0
C C36 2 0.4481 0.1652 0.0960 1.0
N N37 2 0.2946 0.8475 0.4781 1.0
Cl Cl38 2 0.1584 0.6305 0.4174 1.0
O O39 2 0.3876 0.9311 0.2475 1.0
]
|
[0.228,0.227,0.288,0.288,0.298,0.242,0.25,0.318,0.177,0.217,0.396,0.232,0.279,0.444,0.337,0.286,0.34,0.289,0.362,0.512,1.0,0.781,0.557,0.484,0.458,0.454,0.443,0.3,0.293,0.251,0.235,0.231,0.23,0.222,0.219,0.215,0.215,0.207,0.203,0.187]
|
COD
|
2227918
|
C18H20Cu2N12O2
|
data_[Cu2H20C18N12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5890]
_cell_length_b [8.9550]
_cell_length_c [9.6930]
_cell_angle_alpha [66.5340]
_cell_angle_beta [69.4610]
_cell_angle_gamma [81.4680]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH10C9N6O]
_chemical_formula_sum '[Cu2 H20 C18 N12 O2]'
_cell_volume [565.8132]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.3427 0.9366 0.9588 1.0
H H1 2 0.0411 0.4901 0.8406 1.0
H H2 2 0.0556 0.5038 0.6672 1.0
H H3 2 0.0761 0.8003 0.6535 1.0
H H4 2 0.1758 0.1935 0.1254 1.0
H H5 2 0.2073 0.3978 0.7484 1.0
H H6 2 0.2404 0.2381 0.5964 1.0
H H7 2 0.2888 0.0175 0.5109 1.0
H H8 2 0.3373 0.3981 0.2798 1.0
H H9 2 0.4881 0.4806 0.8067 1.0
H H10 2 0.4938 0.6357 0.6483 1.0
C C11 2 0.0012 0.1496 0.7813 1.0
C C12 2 0.0467 0.7153 0.1593 1.0
C C13 2 0.0596 0.8905 0.6852 1.0
C C14 2 0.0748 0.4319 0.7679 1.0
C C15 2 0.0911 0.1048 0.1831 1.0
C C16 2 0.1553 0.1496 0.6512 1.0
C C17 2 0.1850 0.0185 0.6008 1.0
C C18 2 0.4270 0.6937 0.8443 1.0
C C19 2 0.4736 0.4056 0.2535 1.0
N N20 2 0.1206 0.9791 0.1350 1.0
N N21 2 0.2011 0.7390 0.0402 1.0
N N22 2 0.2719 0.6294 0.9663 1.0
N N23 2 0.3480 0.7317 0.4041 1.0
N N24 2 0.4395 0.7927 0.2750 1.0
N N25 2 0.4648 0.1498 0.8642 1.0
O O26 2 0.4938 0.8357 0.8052 1.0
]
|
[0.301,0.375,0.412,0.299,0.587,0.46,0.218,0.599,0.358,0.401,0.514,0.503,0.511,0.753,0.289,0.368,0.508,0.302,0.348,0.466,1.0,0.359,0.324,0.32,0.261,0.251,0.225,0.196,0.181,0.143,0.141,0.14,0.125,0.122,0.112,0.111,0.103,0.103,0.101,0.101]
|
COD
|
2219860
|
C18H17NO2
|
data_[H68C72N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9740]
_cell_length_b [9.4195]
_cell_length_c [12.8444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C18NO2]
_chemical_formula_sum '[H68 C72 N4 O8]'
_cell_volume [1425.7037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0054 0.0190 0.6773 1.0
H H1 4 0.0085 0.1424 0.0671 1.0
H H2 4 0.0338 0.1428 0.3507 1.0
H H3 4 0.0681 0.0183 0.1575 1.0
H H4 4 0.0902 0.1808 0.1971 1.0
H H5 4 0.1255 0.0922 0.8811 1.0
H H6 4 0.1798 0.5275 0.4771 1.0
H H7 4 0.2137 0.5162 0.9791 1.0
H H8 4 0.2199 0.2193 0.5680 1.0
H H9 4 0.2229 0.5095 0.3778 1.0
H H10 4 0.2932 0.7246 0.1169 1.0
H H11 4 0.3168 0.1751 0.1493 1.0
H H12 4 0.3274 0.1580 0.6749 1.0
H H13 4 0.4078 0.5816 0.7029 1.0
H H14 4 0.4364 0.6516 0.5243 1.0
H H15 4 0.4698 0.1194 0.0939 1.0
H H16 4 0.4858 0.6624 0.1563 1.0
C C17 4 0.0312 0.5806 0.1943 1.0
C C18 4 0.0339 0.1130 0.1472 1.0
C C19 4 0.0671 0.6090 0.3218 1.0
C C20 4 0.1256 0.6062 0.1572 1.0
C C21 4 0.1568 0.5041 0.3961 1.0
C C22 4 0.1900 0.7093 0.8062 1.0
C C23 4 0.2024 0.7234 0.2154 1.0
C C24 4 0.2580 0.5912 0.8560 1.0
C C25 4 0.2848 0.7276 0.6780 1.0
C C26 4 0.3016 0.2303 0.6145 1.0
C C27 4 0.3373 0.1000 0.4618 1.0
C C28 4 0.3388 0.5423 0.8182 1.0
C C29 4 0.3526 0.6128 0.7283 1.0
C C30 4 0.3638 0.2126 0.5400 1.0
C C31 4 0.3907 0.0806 0.3872 1.0
C C32 4 0.4487 0.1971 0.0420 1.0
C C33 4 0.4765 0.1743 0.3926 1.0
C C34 4 0.4950 0.7157 0.5296 1.0
N N35 4 0.2573 0.5056 0.9425 1.0
O O36 4 0.1142 0.7474 0.8489 1.0
O O37 4 0.1333 0.5356 0.0806 1.0
]
|
[0.355,0.253,0.241,0.303,0.197,0.226,0.303,0.566,0.429,0.623,0.542,0.141,0.337,0.612,0.467,0.199,0.402,0.375,0.134,0.353,1.0,0.99,0.863,0.83,0.661,0.629,0.614,0.504,0.347,0.334,0.303,0.298,0.29,0.283,0.203,0.202,0.199,0.199,0.199,0.198]
|
COD
|
1543729
|
C22H32N2O2
|
data_[H64C44N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4132]
_cell_length_b [8.4870]
_cell_length_c [16.6700]
_cell_angle_alpha [83.5600]
_cell_angle_beta [85.9190]
_cell_angle_gamma [62.5990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C11NO]
_chemical_formula_sum '[H64 C44 N4 O4]'
_cell_volume [1049.8179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0219 0.8540 0.2015 1.0
H H1 2 0.0756 0.0304 0.5949 1.0
H H2 2 0.0859 0.3585 0.1957 1.0
H H3 2 0.0899 0.2389 0.9732 1.0
H H4 2 0.0943 0.5064 0.6047 1.0
H H5 2 0.0970 0.3432 0.7877 1.0
H H6 2 0.1145 0.0497 0.0079 1.0
H H7 2 0.1159 0.1797 0.6208 1.0
H H8 2 0.1258 0.1074 0.4586 1.0
H H9 2 0.1287 0.6593 0.6313 1.0
H H10 2 0.1316 0.5925 0.4687 1.0
H H11 2 0.1610 0.5038 0.9931 1.0
H H12 2 0.1639 0.2582 0.4849 1.0
H H13 2 0.1697 0.7432 0.4946 1.0
H H14 2 0.1779 0.9714 0.2540 1.0
H H15 2 0.1898 0.1508 0.0545 1.0
H H16 2 0.3152 0.7042 0.3347 1.0
H H17 2 0.3194 0.7997 0.6861 1.0
H H18 2 0.3431 0.8514 0.3713 1.0
H H19 2 0.3595 0.9820 0.2423 1.0
H H20 2 0.3600 0.6780 0.8561 1.0
H H21 2 0.3615 0.9481 0.7124 1.0
H H22 2 0.3635 0.2667 0.6860 1.0
H H23 2 0.3708 0.8763 0.5508 1.0
H H24 2 0.3819 0.2640 0.1580 1.0
H H25 2 0.3887 0.3703 0.5518 1.0
H H26 2 0.3926 0.4197 0.7162 1.0
H H27 2 0.3965 0.7163 0.0301 1.0
H H28 2 0.4110 0.0254 0.5773 1.0
H H29 2 0.4224 0.5209 0.5812 1.0
H H30 2 0.4383 0.2477 0.9942 1.0
H H31 2 0.4868 0.2178 0.3262 1.0
C C32 2 0.0242 0.6170 0.2001 1.0
C C33 2 0.0800 0.7510 0.9325 1.0
C C34 2 0.0942 0.1645 0.0217 1.0
C C35 2 0.0946 0.1933 0.4981 1.0
C C36 2 0.0957 0.7350 0.1935 1.0
C C37 2 0.1012 0.6778 0.5085 1.0
C C38 2 0.1328 0.4394 0.1887 1.0
C C39 2 0.1467 0.0932 0.5816 1.0
C C40 2 0.1596 0.5751 0.5910 1.0
C C41 2 0.2004 0.5674 0.9549 1.0
C C42 2 0.2767 0.6792 0.1749 1.0
C C43 2 0.3068 0.9008 0.2491 1.0
C C44 2 0.3101 0.3827 0.1671 1.0
C C45 2 0.3395 0.9627 0.5900 1.0
C C46 2 0.3583 0.4507 0.5938 1.0
C C47 2 0.3692 0.4817 0.9231 1.0
C C48 2 0.3754 0.7787 0.3262 1.0
C C49 2 0.3836 0.5016 0.1588 1.0
C C50 2 0.3878 0.8642 0.6732 1.0
C C51 2 0.4242 0.3402 0.6738 1.0
C C52 2 0.4622 0.8228 0.1194 1.0
C C53 2 0.4941 0.2911 0.9503 1.0
N N54 2 0.3498 0.8008 0.1776 1.0
N N55 2 0.4353 0.5627 0.8651 1.0
O O56 2 0.1167 0.8407 0.8772 1.0
O O57 2 0.4736 0.0756 0.8769 1.0
]
|
[0.251,0.27,0.224,0.262,0.275,0.179,0.288,0.441,0.259,0.149,0.374,0.279,0.178,0.325,0.5,0.313,0.22,0.213,0.238,0.43,1.0,0.545,0.538,0.482,0.445,0.444,0.268,0.251,0.25,0.245,0.239,0.225,0.214,0.201,0.194,0.191,0.182,0.181,0.163,0.156]
|
COD
|
2104300
|
C44H30N2O8
|
data_[H180C264N12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [11.8730]
_cell_length_b [11.8730]
_cell_length_c [43.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [H15C22NO4]
_chemical_formula_sum '[H180 C264 N12 O48]'
_cell_volume [5255.1409]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 6 0.0065 0.1906 0.4785 1.0
H H1 6 0.0072 0.8919 0.6149 1.0
H H2 6 0.0161 0.3570 0.7830 1.0
H H3 6 0.0166 0.7811 0.6746 1.0
H H4 6 0.0300 0.4824 0.6700 1.0
H H5 6 0.0431 0.3953 0.4962 1.0
H H6 6 0.0450 0.8602 0.1864 1.0
H H7 6 0.0545 0.6078 0.9584 1.0
H H8 6 0.0550 0.7303 0.1469 1.0
H H9 6 0.0659 0.5661 0.5695 1.0
H H10 6 0.0705 0.6061 0.6502 1.0
H H11 6 0.0711 0.1539 0.9091 1.0
H H12 6 0.0824 0.3190 0.1363 1.0
H H13 6 0.0981 0.2380 0.9595 1.0
H H14 6 0.1131 0.5732 0.1576 1.0
H H15 6 0.1154 0.6758 0.9898 1.0
H H16 6 0.1334 0.7687 0.7300 1.0
H H17 6 0.1438 0.6642 0.0812 1.0
H H18 6 0.1486 0.5468 0.9001 1.0
H H19 6 0.1490 0.3166 0.7237 1.0
H H20 6 0.1638 0.3764 0.0299 1.0
H H21 6 0.1667 0.4900 0.3680 1.0
H H22 6 0.1752 0.4231 0.3377 1.0
H H23 6 0.1905 0.6068 0.7077 1.0
H H24 6 0.1978 0.6807 0.3980 1.0
H H25 6 0.2003 0.7457 0.3028 1.0
H H26 6 0.2035 0.5233 0.8062 1.0
H H27 6 0.2049 0.7193 0.4515 1.0
H H28 6 0.2487 0.5782 0.4921 1.0
H H29 6 0.2583 0.6359 0.6754 1.0
C C30 6 0.0051 0.2496 0.0940 1.0
C C31 6 0.0112 0.7381 0.6939 1.0
C C32 6 0.0122 0.2699 0.2660 1.0
C C33 6 0.0191 0.8252 0.6055 1.0
C C34 6 0.0263 0.4418 0.7859 1.0
C C35 6 0.0274 0.2639 0.0619 1.0
C C36 6 0.0358 0.6326 0.9781 1.0
C C37 6 0.0379 0.8739 0.8810 1.0
C C38 6 0.0493 0.6865 0.7940 1.0
C C39 6 0.0529 0.6323 0.5788 1.0
C C40 6 0.0611 0.6469 0.8862 1.0
C C41 6 0.0617 0.5742 0.6710 1.0
C C42 6 0.0655 0.8105 0.7971 1.0
C C43 6 0.0663 0.2447 0.6294 1.0
C C44 6 0.0698 0.6753 0.0782 1.0
C C45 6 0.0720 0.7980 0.1909 1.0
C C46 6 0.0726 0.5381 0.8900 1.0
C C47 6 0.0761 0.7205 0.1679 1.0
C C48 6 0.0837 0.7867 0.0646 1.0
C C49 6 0.0912 0.2665 0.4768 1.0
C C50 6 0.0988 0.3305 0.1144 1.0
C C51 6 0.1060 0.8637 0.2466 1.0
C C52 6 0.1076 0.7845 0.2218 1.0
C C53 6 0.1130 0.3882 0.4871 1.0
C C54 6 0.1138 0.6283 0.1740 1.0
C C55 6 0.1365 0.5405 0.7995 1.0
C C56 6 0.1404 0.8483 0.2762 1.0
C C57 6 0.1414 0.8055 0.7097 1.0
C C58 6 0.1422 0.6898 0.2281 1.0
C C59 6 0.1431 0.8546 0.5956 1.0
C C60 6 0.1466 0.3658 0.0518 1.0
C C61 6 0.1482 0.6120 0.2036 1.0
C C62 6 0.1525 0.6642 0.8039 1.0
C C63 6 0.1578 0.7563 0.5823 1.0
C C64 6 0.1682 0.7732 0.8963 1.0
C C65 6 0.1755 0.7552 0.2822 1.0
C C66 6 0.1760 0.6759 0.2587 1.0
C C67 6 0.1901 0.5174 0.2097 1.0
C C68 6 0.1958 0.6447 0.6877 1.0
C C69 6 0.2077 0.7611 0.4056 1.0
C C70 6 0.2128 0.4530 0.3579 1.0
C C71 6 0.2144 0.5798 0.2656 1.0
C C72 6 0.2147 0.4303 0.1037 1.0
C C73 6 0.2344 0.4961 0.4844 1.0
N N74 6 0.1191 0.2680 0.5599 1.0
N N75 6 0.2214 0.5057 0.2407 1.0
O O76 6 0.0277 0.0557 0.5465 1.0
O O77 6 0.0323 0.3578 0.4153 1.0
O O78 6 0.0454 0.2479 0.6569 1.0
O O79 6 0.0581 0.2352 0.3792 1.0
O O80 6 0.0757 0.8294 0.9514 1.0
O O81 6 0.1995 0.4505 0.1896 1.0
O O82 6 0.2119 0.4806 0.5741 1.0
O O83 6 0.2400 0.5581 0.2918 1.0
]
|
[0.249,0.27,0.282,0.249,0.314,0.255,0.258,0.27,0.248,0.318,0.29,0.197,0.491,0.263,0.577,0.517,0.227,0.193,0.494,0.236,1.0,0.601,0.359,0.302,0.282,0.245,0.242,0.226,0.223,0.214,0.198,0.189,0.173,0.171,0.152,0.144,0.144,0.144,0.136,0.136]
|
COD
|
2015271
|
C12H18O14Sr
|
data_[Sr2H36C24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4358]
_cell_length_b [16.1040]
_cell_length_c [8.3646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SrH18(C6O7)2]
_chemical_formula_sum '[Sr2 H36 C24 O28]'
_cell_volume [825.9044]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0229 0.8898 0.7774 1.0
H H1 2 0.0316 0.3098 0.6445 1.0
H H2 2 0.0401 0.0406 0.2095 1.0
H H3 2 0.0912 0.6822 0.4570 1.0
H H4 2 0.0930 0.7074 0.7230 1.0
H H5 2 0.1045 0.4606 0.8054 1.0
H H6 2 0.2067 0.8052 0.3432 1.0
H H7 2 0.2420 0.9591 0.1290 1.0
H H8 2 0.2499 0.6238 0.1995 1.0
H H9 2 0.2960 0.0523 0.6230 1.0
H H10 2 0.2960 0.8910 0.5210 1.0
H H11 2 0.3302 0.5542 0.9773 1.0
H H12 2 0.3530 0.4149 0.5360 1.0
H H13 2 0.3670 0.3328 0.5190 1.0
H H14 2 0.3810 0.4895 0.2120 1.0
H H15 2 0.4110 0.1975 0.8140 1.0
H H16 2 0.4560 0.8027 0.9830 1.0
H H17 2 0.4700 0.3693 0.0540 1.0
H H18 2 0.4840 0.7535 0.6794 1.0
C C19 2 0.0354 0.4971 0.8664 1.0
C C20 2 0.0767 0.1010 0.8487 1.0
C C21 2 0.1049 0.2152 0.0155 1.0
C C22 2 0.1212 0.8071 0.4207 1.0
C C23 2 0.1305 0.6087 0.0993 1.0
C C24 2 0.1622 0.7291 0.5272 1.0
C C25 2 0.2082 0.5354 0.0153 1.0
C C26 2 0.2095 0.1667 0.9193 1.0
C C27 2 0.4051 0.7072 0.6114 1.0
C C28 2 0.4580 0.0936 0.4968 1.0
C C29 2 0.4774 0.5682 0.6452 1.0
C C30 2 0.4831 0.1782 0.5154 1.0
O O31 2 0.0576 0.7424 0.6550 1.0
O O32 2 0.0906 0.6792 0.9856 1.0
O O33 2 0.0986 0.0444 0.7437 1.0
O O34 2 0.1178 0.9509 0.0747 1.0
O O35 2 0.1618 0.2808 0.0921 1.0
O O36 2 0.1785 0.8796 0.5236 1.0
O O37 2 0.2856 0.4703 0.1378 1.0
O O38 2 0.3373 0.3779 0.4697 1.0
O O39 2 0.3925 0.0361 0.5924 1.0
O O40 2 0.4032 0.6344 0.7140 1.0
O O41 2 0.4119 0.1887 0.9106 1.0
O O42 2 0.4158 0.8492 0.9468 1.0
O O43 2 0.4376 0.2278 0.6191 1.0
O O44 2 0.4790 0.4985 0.7085 1.0
]
|
[0.172,0.597,0.323,0.788,0.239,0.497,0.181,0.788,0.421,0.251,0.915,0.58,0.614,0.202,0.799,0.426,0.296,0.879,0.361,0.722,1.0,0.965,0.952,0.876,0.854,0.85,0.838,0.774,0.754,0.7,0.65,0.644,0.637,0.633,0.621,0.61,0.596,0.594,0.583,0.569]
|
COD
|
2202696
|
C30H20F2O4
|
data_[H80C120O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [8.3030]
_cell_length_b [12.0110]
_cell_length_c [22.8680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H10C15O2F]
_chemical_formula_sum '[H80 C120 O16 F8]'
_cell_volume [2280.5647]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0326 0.7298 0.3935 1.0
H H1 8 0.0551 0.7435 0.2628 1.0
H H2 8 0.0627 0.7116 0.1617 1.0
H H3 8 0.0749 0.1985 0.9386 1.0
H H4 8 0.1007 0.0676 0.8631 1.0
H H5 8 0.1324 0.6848 0.4934 1.0
H H6 8 0.1748 0.1712 0.6684 1.0
H H7 8 0.1786 0.5753 0.8167 1.0
H H8 8 0.1850 0.5375 0.9974 1.0
H H9 8 0.1880 0.5445 0.7155 1.0
C C10 8 0.0006 0.1384 0.9360 1.0
C C11 8 0.0067 0.6783 0.2468 1.0
C C12 8 0.0116 0.6600 0.1871 1.0
C C13 8 0.0177 0.0607 0.8915 1.0
C C14 8 0.0589 0.0666 0.3346 1.0
C C15 8 0.0688 0.1027 0.2161 1.0
C C16 8 0.0854 0.1284 0.1514 1.0
C C17 8 0.0899 0.0277 0.1105 1.0
C C18 8 0.1222 0.6298 0.5231 1.0
C C19 8 0.1318 0.5102 0.8003 1.0
C C20 8 0.1369 0.0083 0.2402 1.0
C C21 8 0.1918 0.1352 0.5803 1.0
C C22 8 0.2119 0.0355 0.0696 1.0
C C23 8 0.2305 0.5434 0.5252 1.0
C C24 8 0.2498 0.1860 0.6380 1.0
O O25 8 0.0500 0.6968 0.3627 1.0
O O26 8 0.0841 0.1728 0.5503 1.0
F F27 8 0.0585 0.0510 0.3934 1.0
]
|
[0.238,0.934,0.988,0.97,0.973,0.931,0.875,0.946,0.989,0.991,0.938,0.962,0.983,0.902,0.947,0.959,0.897,0.908,0.987,0.918,1.0,0.94,0.94,0.93,0.921,0.916,0.912,0.912,0.912,0.912,0.907,0.907,0.907,0.902,0.902,0.902,0.898,0.898,0.898,0.893]
|
COD
|
2002933
|
C6H2Cl2N2O2
|
data_[H8C24N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5540]
_cell_length_b [8.9260]
_cell_length_c [7.3100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HC3NClO]
_chemical_formula_sum '[H8 C24 N8 Cl8 O8]'
_cell_volume [749.6191]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1849 0.1427 0.9023 0.5
H H1 8 0.1952 0.0960 0.9047 0.5
C C2 8 0.0406 0.2555 0.7823 0.5
C C3 8 0.0552 0.0200 0.2915 0.5
C C4 8 0.0629 0.0011 0.3005 0.5
C C5 8 0.0714 0.2488 0.8100 0.5
C C6 8 0.1111 0.1328 0.8405 0.5
C C7 8 0.1198 0.1051 0.8456 0.5
N N8 8 0.0697 0.3987 0.8083 0.5
N N9 8 0.1133 0.3852 0.8455 0.5
Cl Cl10 8 0.1182 0.1920 0.3391 0.5
Cl Cl11 8 0.1336 0.1686 0.3534 0.5
O O12 8 0.0283 0.4831 0.7746 0.5
O O13 8 0.1548 0.4681 0.8815 0.5
]
|
[0.307,0.171,0.557,0.338,0.42,0.633,0.237,0.272,0.877,0.395,0.538,0.356,0.368,0.361,0.422,0.553,0.807,0.468,0.845,0.446,1.0,0.293,0.183,0.142,0.128,0.127,0.096,0.094,0.072,0.062,0.06,0.05,0.045,0.045,0.043,0.037,0.037,0.036,0.034,0.033]
|
COD
|
2235740
|
C15H17N3O4
|
data_[H34C30N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.7376]
_cell_length_b [13.2700]
_cell_length_c [11.7265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H17C15N3O4]
_chemical_formula_sum '[H34 C30 N6 O8]'
_cell_volume [729.2011]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0085 0.5262 0.5814 1.0
H H1 2 0.0325 0.4284 0.6771 1.0
H H2 2 0.0724 0.3628 0.0602 1.0
H H3 2 0.0947 0.0309 0.8630 1.0
H H4 2 0.1070 0.2823 0.8430 1.0
H H5 2 0.1333 0.3713 0.4372 1.0
H H6 2 0.1776 0.5530 0.0164 1.0
H H7 2 0.2014 0.4047 0.3159 1.0
H H8 2 0.2282 0.9209 0.1778 1.0
H H9 2 0.2511 0.6981 0.4562 1.0
H H10 2 0.2593 0.1732 0.3664 1.0
H H11 2 0.3915 0.3618 0.0655 1.0
H H12 2 0.4058 0.9877 0.7257 1.0
H H13 2 0.4509 0.3848 0.4169 1.0
H H14 2 0.4685 0.8219 0.3651 1.0
H H15 2 0.4714 0.7487 0.7568 1.0
H H16 2 0.4945 0.4956 0.9418 1.0
C C17 2 0.1204 0.0993 0.8503 1.0
C C18 2 0.2124 0.0391 0.2859 1.0
C C19 2 0.2600 0.4101 0.3976 1.0
C C20 2 0.2861 0.6841 0.9425 1.0
C C21 2 0.2893 0.9870 0.1917 1.0
C C22 2 0.2965 0.1304 0.7644 1.0
C C23 2 0.3063 0.1372 0.3037 1.0
C C24 2 0.3358 0.2308 0.7377 1.0
C C25 2 0.3634 0.6808 0.4005 1.0
C C26 2 0.3972 0.5804 0.3732 1.0
C C27 2 0.4317 0.0551 0.7081 1.0
C C28 2 0.4540 0.0322 0.1196 1.0
C C29 2 0.4541 0.6311 0.8643 1.0
C C30 2 0.4691 0.1824 0.2298 1.0
C C31 2 0.4936 0.7548 0.3461 1.0
N N32 2 0.0003 0.1640 0.9087 1.0
N N33 2 0.0540 0.9903 0.3593 1.0
N N34 2 0.1583 0.6240 0.0129 1.0
O O35 2 0.2127 0.3074 0.7889 1.0
O O36 2 0.2220 0.3966 0.0644 1.0
O O37 2 0.2517 0.5122 0.4312 1.0
O O38 2 0.2636 0.7766 0.9446 1.0
]
|
[0.282,0.258,0.17,0.3,0.546,0.486,0.327,0.239,0.482,0.364,0.438,0.527,0.505,0.356,0.308,0.308,0.455,0.21,0.491,0.185,1.0,0.351,0.286,0.23,0.132,0.128,0.115,0.112,0.103,0.098,0.096,0.094,0.083,0.081,0.081,0.071,0.071,0.07,0.069,0.063]
|
COD
|
2236057
|
C34H28CuN4O9
|
data_[Cu4H112C136N16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [29.6255]
_cell_length_b [6.8582]
_cell_length_c [14.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH28C34N4O9]
_chemical_formula_sum '[Cu4 H112 C136 N16 O36]'
_cell_volume [3002.1419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.3404 0.2500 1.0
H H1 8 0.0123 0.2295 0.5853 1.0
H H2 8 0.0243 0.0990 0.7460 1.0
H H3 8 0.0362 0.3207 0.4482 1.0
H H4 8 0.0624 0.1341 0.9053 1.0
H H5 8 0.0852 0.2471 0.1692 1.0
H H6 8 0.1036 0.3380 0.6230 1.0
H H7 8 0.1223 0.2730 0.5610 1.0
H H8 8 0.1348 0.2852 0.3766 1.0
H H9 8 0.1403 0.1712 0.7793 1.0
H H10 8 0.1478 0.3680 0.0880 1.0
H H11 8 0.2094 0.2999 0.4284 1.0
H H12 8 0.2111 0.4799 0.6555 1.0
H H13 8 0.2143 0.0120 0.2963 1.0
H H14 8 0.2174 0.0225 0.5550 1.0
C C15 8 0.0060 0.2859 0.4514 1.0
C C16 8 0.0081 0.2305 0.9660 1.0
C C17 8 0.0525 0.1765 0.9599 1.0
C C18 8 0.0654 0.2429 0.1173 1.0
C C19 8 0.0813 0.4567 0.7846 1.0
C C20 8 0.0822 0.1870 0.0374 1.0
C C21 8 0.1300 0.4435 0.8216 1.0
C C22 8 0.1311 0.1337 0.0363 1.0
C C23 8 0.1513 0.3977 0.3673 1.0
C C24 8 0.1545 0.2770 0.8089 1.0
C C25 8 0.1960 0.4067 0.3982 1.0
C C26 8 0.2010 0.2628 0.8398 1.0
C C27 8 0.2067 0.2475 0.1006 1.0
C C28 8 0.2223 0.4254 0.8854 1.0
C C29 8 0.2276 0.0958 0.8257 1.0
C C30 8 0.2280 0.4089 0.1456 1.0
C C31 8 0.2313 0.0832 0.0850 1.0
N N32 8 0.0219 0.2919 0.1245 1.0
N N33 8 0.1598 0.2657 0.0765 1.0
O O34 8 0.0606 0.3877 0.3043 1.0
O O35 8 0.0640 0.3234 0.7363 1.0
O O36 8 0.1136 0.3690 0.5801 1.0
O O37 8 0.1426 0.0207 0.5032 1.0
O O38 4 0.0000 0.0226 0.7500 1.0
]
|
[0.353,0.478,0.19,0.456,0.19,0.839,0.66,0.613,0.66,0.972,0.81,0.788,0.319,0.133,0.328,0.973,0.328,0.652,0.551,0.76,1.0,0.292,0.203,0.195,0.185,0.181,0.16,0.152,0.144,0.133,0.133,0.125,0.119,0.104,0.096,0.087,0.081,0.08,0.079,0.072]
|
COD
|
2203106
|
C20H16
|
data_[H32C40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.8828]
_cell_length_b [5.8836]
_cell_length_c [12.5231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H4C5]
_chemical_formula_sum '[H32 C40]'
_cell_volume [724.5935]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0029 0.8895 0.0941 1.0
H H1 2 0.0493 0.5757 0.2689 1.0
H H2 2 0.1068 0.5504 0.6433 1.0
H H3 2 0.1095 0.2940 0.5027 1.0
H H4 2 0.1395 0.0053 0.8503 1.0
H H5 2 0.1923 0.9608 0.2115 1.0
H H6 2 0.1935 0.5189 0.0155 1.0
H H7 2 0.2334 0.7764 0.0124 1.0
H H8 2 0.2458 0.8636 0.6530 1.0
H H9 2 0.2875 0.6058 0.9303 1.0
H H10 2 0.3105 0.1780 0.3511 1.0
H H11 2 0.3707 0.3662 0.8062 1.0
H H12 2 0.3854 0.9380 0.5198 1.0
H H13 2 0.4093 0.2969 0.1403 1.0
H H14 2 0.4306 0.0550 0.9104 1.0
H H15 2 0.4663 0.4312 0.6483 1.0
C C16 2 0.0116 0.0296 0.1286 1.0
C C17 2 0.0412 0.4366 0.2337 1.0
C C18 2 0.0728 0.8942 0.8383 1.0
C C19 2 0.0881 0.6898 0.8919 1.0
C C20 2 0.1257 0.0722 0.1998 1.0
C C21 2 0.1420 0.2760 0.2535 1.0
C C22 2 0.1640 0.5755 0.5899 1.0
C C23 2 0.1649 0.4220 0.5056 1.0
C C24 2 0.2119 0.6435 0.9696 1.0
C C25 2 0.2468 0.7645 0.5952 1.0
C C26 2 0.2491 0.4623 0.4268 1.0
C C27 2 0.2690 0.3235 0.3282 1.0
C C28 2 0.3309 0.8089 0.5167 1.0
C C29 2 0.3321 0.6553 0.4321 1.0
C C30 2 0.3741 0.4643 0.2766 1.0
C C31 2 0.4104 0.6559 0.3387 1.0
C C32 2 0.4332 0.4238 0.1824 1.0
C C33 2 0.4351 0.2653 0.7846 1.0
C C34 2 0.4711 0.0781 0.8473 1.0
C C35 2 0.4923 0.3060 0.6908 1.0
]
|
[0.374,0.214,0.416,0.392,0.347,0.364,0.292,0.258,0.185,0.195,0.214,0.133,0.554,0.374,0.347,0.762,0.682,0.258,0.317,0.237,1.0,0.951,0.825,0.712,0.671,0.616,0.582,0.52,0.508,0.425,0.323,0.309,0.304,0.286,0.278,0.259,0.258,0.24,0.234,0.232]
|
COD
|
2016497
|
C20H16N4O6
|
data_[H64C80N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.9500]
_cell_length_b [7.5571]
_cell_length_c [19.3640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H8C10N2O3]
_chemical_formula_sum '[H64 C80 N16 O24]'
_cell_volume [1864.0872]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0188 0.1833 0.6794 1.0
H H1 4 0.0358 0.7637 0.8094 1.0
H H2 4 0.0410 0.6030 0.0728 1.0
H H3 4 0.0830 0.3622 0.7745 1.0
H H4 4 0.0916 0.4931 0.4251 1.0
H H5 4 0.1025 0.1926 0.4450 1.0
H H6 4 0.1030 0.4900 0.0322 1.0
H H7 4 0.1360 0.6892 0.5171 1.0
H H8 4 0.1414 0.2116 0.0766 1.0
H H9 4 0.1600 0.6400 0.0730 1.0
H H10 4 0.1606 0.0850 0.5578 1.0
H H11 4 0.1625 0.6267 0.2077 1.0
H H12 4 0.1963 0.0248 0.1706 1.0
H H13 4 0.2120 0.9340 0.0140 1.0
H H14 4 0.2128 0.2822 0.6494 1.0
H H15 4 0.2197 0.4393 0.3026 1.0
C C16 4 0.0218 0.9568 0.7367 1.0
C C17 4 0.0354 0.1362 0.7244 1.0
C C18 4 0.0459 0.8839 0.8029 1.0
C C19 4 0.0743 0.2418 0.7815 1.0
C C20 4 0.0854 0.9903 0.8598 1.0
C C21 4 0.1011 0.1736 0.8493 1.0
C C22 4 0.1150 0.4506 0.4703 1.0
C C23 4 0.1154 0.9033 0.9305 1.0
C C24 4 0.1217 0.2709 0.4822 1.0
C C25 4 0.1426 0.5680 0.5251 1.0
C C26 4 0.1449 0.2957 0.9095 1.0
C C27 4 0.1459 0.4358 0.1336 1.0
C C28 4 0.1566 0.2568 0.1220 1.0
C C29 4 0.1572 0.2063 0.5496 1.0
C C30 4 0.1695 0.5059 0.2006 1.0
C C31 4 0.1798 0.5058 0.5915 1.0
C C32 4 0.1875 0.3240 0.6044 1.0
C C33 4 0.1901 0.1456 0.1781 1.0
C C34 4 0.2039 0.3941 0.2573 1.0
C C35 4 0.2144 0.2131 0.2452 1.0
N N36 4 0.0181 0.8399 0.3229 1.0
N N37 4 0.1113 0.5521 0.0735 1.0
N N38 4 0.2108 0.6422 0.6446 1.0
N N39 4 0.2479 0.0790 0.2990 1.0
O O40 4 0.0313 0.6819 0.3106 1.0
O O41 4 0.0347 0.9019 0.3821 1.0
O O42 4 0.0783 0.7602 0.9434 1.0
O O43 4 0.0847 0.3566 0.9466 1.0
O O44 4 0.1852 0.9916 0.9744 1.0
O O45 4 0.2432 0.3309 0.9158 1.0
]
|
[0.649,0.667,0.41,0.559,0.421,0.565,0.238,0.201,0.282,0.305,0.637,0.402,0.629,0.461,0.592,0.33,0.576,0.438,0.346,0.965,1.0,0.591,0.286,0.285,0.221,0.219,0.207,0.206,0.206,0.201,0.161,0.143,0.139,0.103,0.101,0.083,0.082,0.081,0.063,0.063]
|
COD
|
2018695
|
Cl8Nb2O2Te8
|
data_[Nb4Te16Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8670]
_cell_length_b [12.0490]
_cell_length_c [12.4810]
_cell_angle_alpha [80.8500]
_cell_angle_beta [82.1700]
_cell_angle_gamma [78.8400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbTe4Cl4O]
_chemical_formula_sum '[Nb4 Te16 Cl16 O4]'
_cell_volume [1139.1151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0557 0.7583 0.2737 1.0
Nb Nb1 2 0.4428 0.2410 0.7316 1.0
Te Te2 2 0.0716 0.2487 0.0809 1.0
Te Te3 2 0.2177 0.2686 0.3875 1.0
Te Te4 2 0.2350 0.8462 0.8777 1.0
Te Te5 2 0.2429 0.6582 0.6412 1.0
Te Te6 2 0.2477 0.1225 0.2410 1.0
Te Te7 2 0.2757 0.8700 0.6539 1.0
Te Te8 2 0.4317 0.4234 0.2811 1.0
Te Te9 2 0.4838 0.6484 0.9176 1.0
Cl Cl10 2 0.0394 0.8730 0.4129 1.0
Cl Cl11 2 0.0824 0.9186 0.1385 1.0
Cl Cl12 2 0.0908 0.5927 0.4022 1.0
Cl Cl13 2 0.1504 0.6386 0.1314 1.0
Cl Cl14 2 0.3216 0.3822 0.8482 1.0
Cl Cl15 2 0.3830 0.3893 0.5838 1.0
Cl Cl16 2 0.4310 0.0993 0.8827 1.0
Cl Cl17 2 0.4908 0.1030 0.6088 1.0
O O18 2 0.1645 0.2310 0.7293 1.0
O O19 2 0.3437 0.7492 0.2700 1.0
]
|
[0.327,0.32,0.513,0.308,0.376,0.571,0.292,0.279,0.168,0.245,0.433,0.489,0.281,0.664,0.342,0.278,0.393,0.743,0.891,0.587,1.0,0.848,0.745,0.656,0.595,0.592,0.47,0.461,0.452,0.452,0.442,0.375,0.373,0.351,0.347,0.341,0.334,0.333,0.328,0.322]
|
COD
|
2225648
|
C10H5Br2F2N3O
|
data_[H20C40Br8N12O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2730]
_cell_length_b [9.3750]
_cell_length_c [14.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C10Br2N3OF2]
_chemical_formula_sum '[H20 C40 Br8 N12 O4 F8]'
_cell_volume [1258.5637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0044 0.1873 0.9848 1.0
H H1 4 0.1525 0.6421 0.6591 1.0
H H2 4 0.2657 0.5949 0.3613 1.0
H H3 4 0.3205 0.5910 0.9479 1.0
H H4 4 0.4073 0.1355 0.2504 1.0
C C5 4 0.0924 0.7231 0.5313 1.0
C C6 4 0.1455 0.6970 0.9709 1.0
C C7 4 0.1867 0.6970 0.6170 1.0
C C8 4 0.2079 0.2049 0.8055 1.0
C C9 4 0.2676 0.5030 0.3383 1.0
C C10 4 0.2865 0.6440 0.9908 1.0
C C11 4 0.3310 0.7498 0.1425 1.0
C C12 4 0.3760 0.6720 0.0765 1.0
C C13 4 0.4159 0.2348 0.2321 1.0
C C14 4 0.4187 0.7204 0.7384 1.0
Br Br15 4 0.1157 0.1197 0.2892 1.0
Br Br16 4 0.3403 0.2498 0.5985 1.0
N N17 4 0.1632 0.0948 0.8436 1.0
N N18 4 0.3310 0.1762 0.7777 1.0
N N19 4 0.3721 0.0380 0.7989 1.0
O O20 4 0.3620 0.6643 0.7925 1.0
F F21 4 0.0553 0.6703 0.8870 1.0
F F22 4 0.4846 0.1180 0.4046 1.0
]
|
[0.21,0.267,0.457,0.342,0.447,0.227,0.295,0.454,0.26,0.389,0.288,0.322,0.432,0.307,0.346,0.311,0.293,0.222,0.136,0.456,1.0,0.977,0.811,0.725,0.723,0.615,0.582,0.578,0.562,0.555,0.501,0.473,0.397,0.383,0.341,0.335,0.334,0.331,0.329,0.312]
|
COD
|
2240023
|
C28H36I2S3
|
data_[H144.0C112S12I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [13.4491]
_cell_length_b [14.9488]
_cell_length_c [16.1260]
_cell_angle_alpha [73.3870]
_cell_angle_beta [71.2080]
_cell_angle_gamma [77.7940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H36C28S3I2]
_chemical_formula_sum '[H144.0 C112 S12 I8]'
_cell_volume [2915.6026]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0052 0.2783 0.8825 0.35
H H1 2 0.0073 0.9652 0.3027 0.35
H H2 2 0.0102 0.9153 0.0584 0.65
H H3 2 0.0191 0.7444 0.0985 0.65
H H4 2 0.0220 0.0271 0.6891 0.65
H H5 2 0.0222 0.8324 0.2389 0.65
H H6 2 0.0228 0.0692 0.2514 0.65
H H7 2 0.0285 0.0689 0.2438 0.35
H H8 2 0.0307 0.5883 0.4856 1.0
H H9 2 0.0310 0.0341 0.1278 0.35
H H10 2 0.0331 0.1391 0.7545 0.35
H H11 2 0.0366 0.7071 0.5532 1.0
H H12 2 0.0375 0.2209 0.5032 1.0
H H13 2 0.0417 0.3384 0.5718 1.0
H H14 2 0.0524 0.8871 0.0545 0.35
H H15 2 0.0686 0.9655 0.7705 0.65
H H16 2 0.0757 0.8840 0.5631 1.0
H H17 2 0.0798 0.2494 0.8139 0.65
H H18 2 0.0809 0.9675 0.7416 0.35
H H19 2 0.0815 0.1823 0.9971 1.0
H H20 2 0.0849 0.6301 0.2905 1.0
H H21 2 0.0888 0.0783 0.8545 0.65
H H22 2 0.0902 0.2756 0.2986 1.0
H H23 2 0.0920 0.2255 0.8134 0.35
H H24 2 0.0930 0.0684 0.8234 0.35
H H25 2 0.0944 0.0035 0.1259 0.65
H H26 2 0.0978 0.8072 0.1291 0.35
H H27 2 0.1012 0.7524 0.3522 1.0
H H28 2 0.1048 0.3856 0.3721 1.0
H H29 2 0.1107 0.9587 0.1766 0.35
H H30 2 0.1178 0.0106 0.4358 1.0
H H31 2 0.1205 0.8333 0.1509 0.65
H H32 2 0.1229 0.7223 0.6579 1.0
H H33 2 0.1440 0.9454 0.2061 0.65
H H34 2 0.1469 0.9132 0.4060 1.0
H H35 2 0.1619 0.9373 0.5716 1.0
H H36 2 0.1646 0.1974 0.3508 1.0
H H37 2 0.1654 0.5605 0.3417 1.0
H H38 2 0.1736 0.6771 0.4087 1.0
H H39 2 0.1750 0.1441 0.9197 1.0
H H40 2 0.1785 0.3071 0.4246 1.0
H H41 2 0.1877 0.7781 0.6895 1.0
H H42 2 0.2099 0.2409 0.5974 1.0
H H43 2 0.2117 0.2876 0.2787 1.0
H H44 2 0.2218 0.7693 0.5072 1.0
H H45 2 0.2306 0.1121 0.1840 0.7
H H46 2 0.2392 0.2019 0.1001 0.7
H H47 2 0.2393 0.1425 0.6625 1.0
H H48 2 0.2429 0.1011 0.0508 0.3
H H49 2 0.2462 0.6137 0.7219 1.0
H H50 2 0.2513 0.0718 0.0435 0.7
H H51 2 0.2514 0.2390 0.6805 1.0
H H52 2 0.2585 0.1042 0.1926 0.3
H H53 2 0.2725 0.0028 0.3271 1.0
H H54 2 0.2835 0.2523 0.0758 0.3
H H55 2 0.2882 0.0162 0.4169 1.0
H H56 2 0.2962 0.8181 0.5362 1.0
H H57 2 0.3052 0.2604 0.8048 1.0
H H58 2 0.3055 0.7465 0.2678 1.0
H H59 2 0.3201 0.9150 0.3935 1.0
H H60 2 0.3212 0.0074 0.0774 0.3
H H61 2 0.3213 0.9507 0.6631 1.0
H H62 2 0.3228 0.2445 0.1622 0.3
H H63 2 0.3239 0.4432 0.3191 1.0
H H64 2 0.3388 0.0134 0.0932 0.7
H H65 2 0.3410 0.6714 0.6566 1.0
H H66 2 0.3429 0.1860 0.4605 1.0
H H67 2 0.3436 0.8421 0.7117 1.0
H H68 2 0.3510 0.1978 0.1907 0.7
H H69 2 0.3624 0.5836 0.8447 1.0
H H70 2 0.3666 0.0872 0.5274 1.0
H H71 2 0.3847 0.0780 0.1613 0.3
H H72 2 0.3858 0.3747 0.3881 1.0
H H73 2 0.3896 0.2656 0.5464 1.0
H H74 2 0.3912 0.3116 0.2632 1.0
H H75 2 0.4067 0.2881 0.0398 0.7
H H76 2 0.4165 0.1026 0.1635 0.7
H H77 2 0.4175 0.4937 0.9038 1.0
H H78 2 0.4191 0.1674 0.6117 1.0
H H79 2 0.4242 0.4479 0.1468 1.0
H H80 2 0.4260 0.6458 0.4952 1.0
H H81 2 0.4477 0.0398 0.7378 1.0
H H82 2 0.4527 0.8995 0.5192 1.0
H H83 2 0.4560 0.2895 0.0298 0.3
H H84 2 0.4711 0.1379 0.3259 1.0
H H85 2 0.4731 0.7960 0.5801 1.0
H H86 2 0.4875 0.7744 0.9398 0.7
H H87 2 0.4889 0.6400 0.8748 1.0
H H88 2 0.4936 0.1889 0.0877 0.3
H H89 2 0.4957 0.6934 0.7215 1.0
H H90 2 0.4985 0.0349 0.3850 1.0
C C91 2 0.0046 0.9860 0.7498 1.0
C C92 2 0.0160 0.6556 0.4559 1.0
C C93 2 0.0217 0.2879 0.4735 1.0
C C94 2 0.0222 0.0962 0.8153 0.35
C C95 2 0.0222 0.1174 0.8787 0.65
C C96 2 0.0328 0.8459 0.1158 0.35
C C97 2 0.0350 0.9827 0.1817 0.35
C C98 2 0.0469 0.2163 0.8766 1.0
C C99 2 0.0533 0.8700 0.1778 0.65
C C100 2 0.0785 0.9606 0.1866 0.65
C C101 2 0.1148 0.6850 0.3818 1.0
C C102 2 0.1183 0.3174 0.3988 1.0
C C103 2 0.1216 0.1987 0.9326 1.0
C C104 2 0.1470 0.6270 0.3120 1.0
C C105 2 0.1472 0.3502 0.9634 1.0
C C106 2 0.1489 0.2649 0.3253 1.0
C C107 2 0.1502 0.8969 0.5375 1.0
C C108 2 0.1670 0.9511 0.4379 1.0
C C109 2 0.1778 0.2817 0.9163 1.0
C C110 2 0.1934 0.7413 0.6456 1.0
C C111 2 0.2229 0.8043 0.5506 1.0
C C112 2 0.2318 0.5296 0.5992 1.0
C C113 2 0.2389 0.6558 0.2308 1.0
C C114 2 0.2579 0.2063 0.6339 1.0
C C115 2 0.2639 0.6232 0.1546 1.0
C C116 2 0.2697 0.9729 0.3902 1.0
C C117 2 0.2721 0.3003 0.8453 1.0
C C118 2 0.2729 0.6527 0.6605 1.0
C C119 2 0.2784 0.1423 0.1263 0.7
C C120 2 0.2922 0.5946 0.5929 1.0
C C121 2 0.2938 0.8909 0.8670 1.0
C C122 2 0.3098 0.7179 0.2210 1.0
C C123 2 0.3116 0.3797 0.8395 1.0
C C124 2 0.3132 0.0771 0.0616 1.0
C C125 2 0.3227 0.1140 0.1410 0.3
C C126 2 0.3349 0.2174 0.1100 0.3
C C127 2 0.3534 0.9316 0.7835 1.0
C C128 2 0.3672 0.9045 0.6971 1.0
C C129 2 0.3710 0.2009 0.5741 1.0
C C130 2 0.3736 0.1625 0.1429 0.7
C C131 2 0.3753 0.6037 0.5111 1.0
C C132 2 0.3772 0.5473 0.4567 1.0
C C133 2 0.3824 0.0174 0.8740 1.0
C C134 2 0.3850 0.7341 0.1398 1.0
C C135 2 0.3886 0.1508 0.4999 1.0
C C136 2 0.3950 0.4134 0.3257 1.0
C C137 2 0.3992 0.1116 0.9787 1.0
C C138 2 0.4026 0.4189 0.7729 1.0
C C139 2 0.4031 0.0036 0.7892 1.0
C C140 2 0.4256 0.0829 0.8994 1.0
C C141 2 0.4291 0.5402 0.8449 1.0
C C142 2 0.4431 0.2229 0.0525 1.0
C C143 2 0.4445 0.3501 0.2601 1.0
C C144 2 0.4503 0.5439 0.3687 1.0
C C145 2 0.4555 0.4893 0.7707 1.0
C C146 2 0.4604 0.1799 0.9742 1.0
C C147 2 0.4615 0.4890 0.3101 1.0
C C148 2 0.4655 0.7968 0.1083 1.0
C C149 2 0.4814 0.9006 0.6375 1.0
C C150 2 0.4838 0.4042 0.1654 1.0
C C151 2 0.4974 0.8589 0.5574 1.0
S S152 2 0.2306 0.4347 0.9236 1.0
S S153 2 0.2736 0.4794 0.5080 1.0
S S154 2 0.2978 0.9391 0.9508 1.0
S S155 2 0.3704 0.6687 0.0725 1.0
S S156 2 0.4557 0.3786 0.6750 1.0
S S157 2 0.4721 0.8600 0.1810 1.0
I I158 2 0.0217 0.3589 0.0779 1.0
I I159 2 0.1010 0.4864 0.7045 1.0
I I160 2 0.1864 0.5325 0.1288 1.0
I I161 2 0.2004 0.7853 0.8991 1.0
]
|
[0.307,0.334,0.31,0.322,0.265,0.069,0.269,0.253,0.458,0.301,0.358,0.427,0.293,0.262,0.177,0.229,0.289,0.221,0.27,0.455,1.0,0.881,0.815,0.763,0.712,0.668,0.571,0.551,0.55,0.545,0.531,0.53,0.52,0.505,0.503,0.496,0.492,0.487,0.475,0.463]
|
COD
|
2226091
|
C16H17Cl3N3O2P
|
data_[P2H34C32N6Cl6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1160]
_cell_length_b [10.3586]
_cell_length_c [11.7713]
_cell_angle_alpha [68.3200]
_cell_angle_beta [67.7620]
_cell_angle_gamma [86.4690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH17C16N3Cl3O2]
_chemical_formula_sum '[P2 H34 C32 N6 Cl6 O4]'
_cell_volume [952.1320]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.4735 0.6640 0.5937 1.0
H H1 2 0.0178 0.6069 0.5614 1.0
H H2 2 0.0264 0.9224 0.2334 1.0
H H3 2 0.0472 0.3079 0.6233 1.0
H H4 2 0.0955 0.7694 0.7185 1.0
H H5 2 0.1082 0.6591 0.9805 1.0
H H6 2 0.1396 0.6294 0.6971 1.0
H H7 2 0.1596 0.6942 0.1458 1.0
H H8 2 0.1690 0.0661 0.2742 1.0
H H9 2 0.1925 0.4645 0.9296 1.0
H H10 2 0.2350 0.9813 0.4585 1.0
H H11 2 0.2924 0.5358 0.2605 1.0
H H12 2 0.2941 0.2651 0.4286 1.0
H H13 2 0.3220 0.3041 0.0456 1.0
H H14 2 0.3531 0.8309 0.6511 1.0
H H15 2 0.3870 0.2068 0.2413 1.0
H H16 2 0.4172 0.3477 0.6079 1.0
H H17 2 0.4726 0.6775 0.8196 1.0
C C18 2 0.0088 0.7505 0.3932 1.0
C C19 2 0.0480 0.6995 0.5043 1.0
C C20 2 0.0533 0.8878 0.3073 1.0
C C21 2 0.1320 0.7852 0.5313 1.0
C C22 2 0.1382 0.9738 0.3321 1.0
C C23 2 0.1618 0.5952 0.0264 1.0
C C24 2 0.1656 0.7297 0.6568 1.0
C C25 2 0.1776 0.9228 0.4432 1.0
C C26 2 0.1925 0.6159 0.1255 1.0
C C27 2 0.2117 0.4785 0.9965 1.0
C C28 2 0.2722 0.5205 0.1945 1.0
C C29 2 0.2900 0.3826 0.0658 1.0
C C30 2 0.3219 0.4025 0.1662 1.0
C C31 2 0.3445 0.1224 0.8076 1.0
C C32 2 0.3952 0.1494 0.6570 1.0
C C33 2 0.4149 0.2988 0.2348 1.0
N N34 2 0.3308 0.7594 0.6380 1.0
N N35 2 0.3878 0.2928 0.3679 1.0
N N36 2 0.4369 0.2846 0.5742 1.0
Cl Cl37 2 0.1778 0.2152 0.8585 1.0
Cl Cl38 2 0.2936 0.9426 0.9024 1.0
Cl Cl39 2 0.4949 0.8197 0.1675 1.0
O O40 2 0.3971 0.0522 0.6224 1.0
O O41 2 0.4132 0.5158 0.6458 1.0
]
|
[0.319,0.229,0.285,0.217,0.379,0.395,0.252,0.428,0.464,0.411,0.508,0.253,0.408,0.559,0.467,0.117,0.39,0.345,0.328,0.215,1.0,0.901,0.755,0.711,0.61,0.584,0.572,0.542,0.489,0.449,0.441,0.419,0.367,0.336,0.319,0.313,0.311,0.307,0.301,0.28]
|
COD
|
3500028
|
C11H8O
|
data_[H32C44O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3287]
_cell_length_b [7.4523]
_cell_length_c [16.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C11O]
_chemical_formula_sum '[H32 C44 O4]'
_cell_volume [793.8516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0100 0.5146 0.6672 1.0
H H1 4 0.1460 0.7200 0.0163 1.0
H H2 4 0.1630 0.0830 0.4368 1.0
H H3 4 0.1800 0.5029 0.8011 1.0
H H4 4 0.2430 0.2110 0.6297 1.0
H H5 4 0.2820 0.5550 0.4255 1.0
H H6 4 0.4060 0.2180 0.7586 1.0
H H7 4 0.4340 0.7198 0.6024 1.0
C C8 4 0.0439 0.1036 0.3996 1.0
C C9 4 0.0526 0.0569 0.3214 1.0
C C10 4 0.1146 0.5482 0.3151 1.0
C C11 4 0.1198 0.5945 0.2332 1.0
C C12 4 0.1377 0.6869 0.0722 1.0
C C13 4 0.2803 0.5874 0.3669 1.0
C C14 4 0.3023 0.6805 0.2048 1.0
C C15 4 0.3088 0.7235 0.1228 1.0
C C16 4 0.3616 0.2265 0.1047 1.0
C C17 4 0.4601 0.6782 0.3393 1.0
C C18 4 0.4713 0.7220 0.2602 1.0
O O19 4 0.3557 0.1943 0.0343 1.0
]
|
[0.272,0.328,0.232,0.309,0.57,0.211,0.837,0.265,0.33,0.527,0.852,0.547,0.796,0.436,0.117,0.544,0.688,0.728,0.497,0.915,1.0,0.795,0.677,0.639,0.535,0.456,0.322,0.321,0.313,0.313,0.26,0.26,0.203,0.198,0.182,0.175,0.166,0.164,0.159,0.144]
|
COD
|
2208151
|
C8H7NO2S
|
data_[H112C128S16N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [17.8560]
_cell_length_b [17.8560]
_cell_length_c [9.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H7C8SNO2]
_chemical_formula_sum '[H112 C128 S16 N16 O32]'
_cell_volume [3174.0197]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0107 0.0715 0.7790 1.0
H H1 16 0.0174 0.2220 0.2637 1.0
H H2 16 0.0589 0.7344 0.2635 1.0
H H3 16 0.0692 0.4047 0.2938 1.0
H H4 16 0.1128 0.8374 0.2148 1.0
H H5 16 0.1671 0.8209 0.9367 1.0
H H6 16 0.1864 0.2564 0.5123 1.0
C C7 16 0.0282 0.3942 0.4798 1.0
C C8 16 0.0355 0.7820 0.2847 1.0
C C9 16 0.0399 0.3553 0.6001 1.0
C C10 16 0.0763 0.3797 0.3749 1.0
C C11 16 0.0983 0.3034 0.6121 1.0
C C12 16 0.1012 0.2686 0.7453 1.0
C C13 16 0.1354 0.8288 0.8639 1.0
C C14 16 0.1471 0.7903 0.7457 1.0
S S15 16 0.0103 0.1358 0.5017 1.0
N N16 16 0.0440 0.2967 0.8222 1.0
O O17 16 0.0672 0.3376 0.0450 1.0
O O18 16 0.1464 0.7217 0.4631 1.0
]
|
[0.318,0.574,0.461,0.452,0.314,0.373,0.802,0.361,0.461,0.724,0.324,0.247,0.615,0.11,0.253,0.227,0.544,0.568,0.47,0.771,1.0,0.875,0.565,0.442,0.432,0.404,0.389,0.343,0.305,0.267,0.262,0.237,0.216,0.216,0.205,0.19,0.151,0.146,0.124,0.123]
|
COD
|
2218988
|
C16H17NO
|
data_[H136C128N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.0187]
_cell_length_b [22.1080]
_cell_length_c [11.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H17C16NO]
_chemical_formula_sum '[H136 C128 N8 O8]'
_cell_volume [2588.5936]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0079 0.5864 0.2630 1.0
H H1 8 0.0100 0.1134 0.4342 1.0
H H2 8 0.0188 0.2111 0.0285 1.0
H H3 8 0.0298 0.0715 0.6442 1.0
H H4 8 0.0482 0.5109 0.8893 1.0
H H5 8 0.0549 0.6901 0.9404 1.0
H H6 8 0.0707 0.6240 0.7031 1.0
H H7 8 0.0904 0.0070 0.6783 1.0
H H8 8 0.1273 0.1062 0.0019 1.0
H H9 8 0.1338 0.7304 0.2479 1.0
H H10 8 0.1622 0.1905 0.8775 1.0
H H11 8 0.1753 0.6269 0.5253 1.0
H H12 8 0.2154 0.0682 0.9131 1.0
H H13 8 0.2180 0.5943 0.0274 1.0
H H14 8 0.2291 0.5380 0.4319 1.0
H H15 8 0.2318 0.7174 0.7040 1.0
H H16 8 0.2455 0.7155 0.1542 1.0
C C17 8 0.0027 0.1989 0.4972 1.0
C C18 8 0.0080 0.0303 0.6687 1.0
C C19 8 0.0427 0.1533 0.4233 1.0
C C20 8 0.0471 0.2428 0.9794 1.0
C C21 8 0.0660 0.5325 0.7193 1.0
C C22 8 0.0942 0.5873 0.6662 1.0
C C23 8 0.1052 0.0207 0.1641 1.0
C C24 8 0.1304 0.1651 0.3333 1.0
C C25 8 0.1332 0.2309 0.8894 1.0
C C26 8 0.1559 0.5891 0.5602 1.0
C C27 8 0.1653 0.0201 0.0559 1.0
C C28 8 0.1770 0.1133 0.2605 1.0
C C29 8 0.1787 0.2242 0.3157 1.0
C C30 8 0.1891 0.5363 0.5055 1.0
C C31 8 0.2005 0.0771 0.9943 1.0
C C32 8 0.2248 0.7395 0.2224 1.0
N N33 8 0.0791 0.0773 0.2198 1.0
O O34 8 0.2036 0.6038 0.2429 1.0
]
|
[0.275,0.471,0.398,0.268,0.276,0.2,0.595,0.232,0.485,0.335,0.174,0.31,0.529,0.318,0.753,0.354,0.497,0.178,0.477,0.357,1.0,0.707,0.619,0.518,0.512,0.5,0.311,0.289,0.269,0.256,0.255,0.249,0.211,0.204,0.167,0.16,0.155,0.145,0.137,0.129]
|
COD
|
2212478
|
C21H14Cl2O
|
data_[H112C168Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6022]
_cell_length_b [11.9149]
_cell_length_c [37.8770]
_cell_angle_alpha [85.4130]
_cell_angle_beta [85.3750]
_cell_angle_gamma [86.5470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C21Cl2O]
_chemical_formula_sum '[H112 C168 Cl16 O8]'
_cell_volume [3403.7555]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0013 0.1032 0.2431 1.0
H H1 2 0.0046 0.3641 0.4755 1.0
H H2 2 0.0083 0.2452 0.6251 1.0
H H3 2 0.0322 0.3957 0.7693 1.0
H H4 2 0.0377 0.1721 0.9645 1.0
H H5 2 0.0400 0.4404 0.5280 1.0
H H6 2 0.0403 0.8360 0.3194 1.0
H H7 2 0.0423 0.3062 0.8216 1.0
H H8 2 0.0474 0.3544 0.3673 1.0
H H9 2 0.0598 0.7400 0.1209 1.0
H H10 2 0.0681 0.5848 0.8602 1.0
H H11 2 0.1124 0.1090 0.1854 1.0
H H12 2 0.1173 0.5389 0.9820 1.0
H H13 2 0.1186 0.4505 0.7120 1.0
H H14 2 0.1231 0.8927 0.2619 1.0
H H15 2 0.1398 0.0100 0.3724 1.0
H H16 2 0.1480 0.0616 0.5193 1.0
H H17 2 0.1519 0.3678 0.3085 1.0
H H18 2 0.1582 0.1482 0.0755 1.0
H H19 2 0.1586 0.7739 0.6125 1.0
H H20 2 0.1596 0.8752 0.7101 1.0
H H21 2 0.1622 0.4208 0.6505 1.0
H H22 2 0.1668 0.6003 0.8013 1.0
H H23 2 0.1767 0.4082 0.2518 1.0
H H24 2 0.1831 0.0311 0.8519 1.0
H H25 2 0.1928 0.4494 0.8986 1.0
H H26 2 0.2485 0.6796 0.9460 1.0
H H27 2 0.2554 0.0708 0.3172 1.0
H H28 2 0.2579 0.8511 0.4016 1.0
H H29 2 0.2598 0.8890 0.6513 1.0
H H30 2 0.2626 0.1042 0.7946 1.0
H H31 2 0.2791 0.1893 0.1365 1.0
H H32 2 0.2818 0.8638 0.1084 1.0
H H33 2 0.2858 0.4145 0.1938 1.0
H H34 2 0.2977 0.8968 0.2122 1.0
H H35 2 0.3021 0.8207 0.8339 1.0
H H36 2 0.3140 0.6380 0.7510 1.0
H H37 2 0.3266 0.5631 0.3521 1.0
H H38 2 0.3283 0.0564 0.0331 1.0
H H39 2 0.3547 0.6603 0.2937 1.0
H H40 2 0.3682 0.1625 0.7386 1.0
H H41 2 0.3856 0.1875 0.6802 1.0
H H42 2 0.3898 0.4032 0.1351 1.0
H H43 2 0.3910 0.6518 0.4843 1.0
H H44 2 0.3996 0.6433 0.6919 1.0
H H45 2 0.3998 0.9415 0.1543 1.0
H H46 2 0.4279 0.3360 0.8782 1.0
H H47 2 0.4343 0.6122 0.6339 1.0
H H48 2 0.4409 0.1504 0.2769 1.0
H H49 2 0.4476 0.6678 0.2350 1.0
H H50 2 0.4525 0.6649 0.0337 1.0
H H51 2 0.4554 0.7915 0.7790 1.0
H H52 2 0.4620 0.9061 0.5432 1.0
H H53 2 0.4682 0.6472 0.1802 1.0
H H54 2 0.4786 0.5266 0.5295 1.0
H H55 2 0.4937 0.7503 0.3749 1.0
C C56 2 0.0028 0.8921 0.0439 1.0
C C57 2 0.0059 0.3077 0.3516 1.0
C C58 2 0.0088 0.2477 0.2924 1.0
C C59 2 0.0166 0.3483 0.7516 1.0
C C60 2 0.0256 0.7887 0.3016 1.0
C C61 2 0.0389 0.9573 0.9169 1.0
C C62 2 0.0396 0.3182 0.4950 1.0
C C63 2 0.0473 0.3151 0.6894 1.0
C C64 2 0.0477 0.7436 0.1738 1.0
C C65 2 0.0584 0.7544 0.2392 1.0
C C66 2 0.0596 0.1662 0.2334 1.0
C C67 2 0.0608 0.3631 0.5266 1.0
C C68 2 0.0680 0.3813 0.7171 1.0
C C69 2 0.0683 0.3157 0.3163 1.0
C C70 2 0.0702 0.3106 0.6236 1.0
C C71 2 0.0706 0.2058 0.4929 1.0
C C72 2 0.0760 0.8225 0.2670 1.0
C C73 2 0.0762 0.2543 0.2545 1.0
C C74 2 0.0949 0.0529 0.9300 1.0
C C75 2 0.1000 0.3554 0.6532 1.0
C C76 2 0.1085 0.7714 0.1394 1.0
C C77 2 0.1114 0.2989 0.5562 1.0
C C78 2 0.1162 0.8286 0.6946 1.0
C C79 2 0.1166 0.7685 0.6363 1.0
C C80 2 0.1182 0.7886 0.2020 1.0
C C81 2 0.1193 0.0823 0.0679 1.0
C C82 2 0.1244 0.1384 0.5212 1.0
C C83 2 0.1268 0.1696 0.1987 1.0
C C84 2 0.1308 0.3600 0.5886 1.0
C C85 2 0.1314 0.8929 0.8880 1.0
C C86 2 0.1436 0.1851 0.5526 1.0
C C87 2 0.1605 0.5368 0.8519 1.0
C C88 2 0.1609 0.9332 0.0304 1.0
C C89 2 0.1634 0.3472 0.2385 1.0
C C90 2 0.1769 0.8367 0.6594 1.0
C C91 2 0.1991 0.9530 0.8548 1.0
C C92 2 0.2152 0.2607 0.1830 1.0
C C93 2 0.2206 0.5463 0.8166 1.0
C C94 2 0.2208 0.0287 0.0423 1.0
C C95 2 0.2299 0.3508 0.2037 1.0
C C96 2 0.2305 0.5264 0.9713 1.0
C C97 2 0.2356 0.9698 0.3617 1.0
C C98 2 0.2357 0.4573 0.8749 1.0
C C99 2 0.2405 0.8453 0.1318 1.0
C C100 2 0.2497 0.8641 0.1939 1.0
C C101 2 0.2825 0.8978 0.8288 1.0
C C102 2 0.2918 0.2563 0.1468 1.0
C C103 2 0.3051 0.0061 0.3287 1.0
C C104 2 0.3054 0.8752 0.3791 1.0
C C105 2 0.3089 0.6099 0.9497 1.0
C C106 2 0.3104 0.8913 0.1592 1.0
C C107 2 0.3203 0.4242 0.9771 1.0
C C108 2 0.3233 0.0523 0.7803 1.0
C C109 2 0.3476 0.9409 0.7936 1.0
C C110 2 0.3596 0.4771 0.8033 1.0
C C111 2 0.3746 0.3894 0.8626 1.0
C C112 2 0.3767 0.3333 0.1265 1.0
C C113 2 0.3791 0.5765 0.7420 1.0
C C114 2 0.3869 0.0873 0.7467 1.0
C C115 2 0.4152 0.5097 0.3457 1.0
C C116 2 0.4153 0.4511 0.4089 1.0
C C117 2 0.4206 0.7906 0.5097 1.0
C C118 2 0.4207 0.4837 0.7651 1.0
C C119 2 0.4236 0.6776 0.5052 1.0
C C120 2 0.4241 0.6002 0.2850 1.0
C C121 2 0.4312 0.5800 0.7065 1.0
C C122 2 0.4362 0.3994 0.8276 1.0
C C123 2 0.4367 0.5108 0.0600 1.0
C C124 2 0.4375 0.8669 0.7710 1.0
C C125 2 0.4465 0.8156 0.3633 1.0
C C126 2 0.4488 0.9482 0.3118 1.0
C C127 2 0.4512 0.3118 0.0905 1.0
C C128 2 0.4660 0.8291 0.5405 1.0
C C129 2 0.4697 0.5089 0.3080 1.0
C C130 2 0.4751 0.3615 0.4361 1.0
C C131 2 0.4760 0.6035 0.5324 1.0
C C132 2 0.4761 0.5925 0.9333 1.0
C C133 2 0.4779 0.4427 0.3717 1.0
C C134 2 0.4787 0.6043 0.2495 1.0
C C135 2 0.4790 0.0133 0.7241 1.0
C C136 2 0.4823 0.2471 0.4326 1.0
C C137 2 0.4824 0.1473 0.6698 1.0
C C138 2 0.4867 0.4043 0.9619 1.0
C C139 2 0.4997 0.0981 0.2626 1.0
Cl Cl140 2 0.0408 0.1466 0.4538 1.0
Cl Cl141 2 0.2183 0.0942 0.5870 1.0
Cl Cl142 2 0.2209 0.5365 0.0771 1.0
Cl Cl143 2 0.2228 0.3185 0.0046 1.0
Cl Cl144 2 0.2853 0.8642 0.9974 1.0
Cl Cl145 2 0.2988 0.1038 0.9152 1.0
Cl Cl146 2 0.3568 0.8855 0.4756 1.0
Cl Cl147 2 0.4165 0.1912 0.3952 1.0
O O148 2 0.1358 0.7905 0.8915 1.0
O O149 2 0.1903 0.4530 0.5847 1.0
O O150 2 0.3218 0.5308 0.4188 1.0
O O151 2 0.4629 0.2181 0.0798 1.0
]
|
[0.262,0.267,0.242,0.26,0.264,0.303,0.279,0.274,0.488,0.299,0.321,0.318,0.256,0.25,0.295,0.354,0.293,0.498,0.293,0.305,1.0,0.894,0.702,0.66,0.65,0.637,0.495,0.491,0.476,0.474,0.472,0.448,0.445,0.426,0.424,0.424,0.413,0.391,0.379,0.376]
|
COD
|
2230700
|
C19H13N3O5Zn
|
data_[Zn8H104C152N24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.6922]
_cell_length_b [23.2513]
_cell_length_c [12.2099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH13C19N3O5]
_chemical_formula_sum '[Zn8 H104 C152 N24 O40]'
_cell_volume [3319.3694]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0584 0.6212 0.2117 1.0
H H1 8 0.0009 0.6147 0.6427 1.0
H H2 8 0.0353 0.5614 0.4467 1.0
H H3 8 0.0853 0.1089 0.5132 1.0
H H4 8 0.0988 0.1483 0.0009 1.0
H H5 8 0.1208 0.6352 0.8138 1.0
H H6 8 0.1382 0.0532 0.7253 1.0
H H7 8 0.1428 0.0008 0.0515 1.0
H H8 8 0.1726 0.7011 0.3973 1.0
H H9 8 0.1727 0.2332 0.1124 1.0
H H10 8 0.1734 0.5247 0.9938 1.0
H H11 8 0.1809 0.1683 0.6351 1.0
H H12 8 0.1958 0.7015 0.9322 1.0
H H13 8 0.2438 0.5531 0.7263 1.0
C C14 8 0.0049 0.1542 0.8679 1.0
C C15 8 0.0230 0.2262 0.4006 1.0
C C16 8 0.0382 0.7476 0.1920 1.0
C C17 8 0.0498 0.6925 0.7082 1.0
C C18 8 0.0518 0.0118 0.3260 1.0
C C19 8 0.0641 0.1742 0.9535 1.0
C C20 8 0.0752 0.2344 0.9737 1.0
C C21 8 0.0834 0.1484 0.5016 1.0
C C22 8 0.1104 0.5537 0.4264 1.0
C C23 8 0.1110 0.6742 0.8005 1.0
C C24 8 0.1360 0.2426 0.5631 1.0
C C25 8 0.1405 0.1842 0.5768 1.0
C C26 8 0.1410 0.7276 0.3491 1.0
C C27 8 0.1557 0.7135 0.8705 1.0
C C28 8 0.1701 0.0294 0.3641 1.0
C C29 8 0.1736 0.5156 0.4885 1.0
C C30 8 0.1975 0.1038 0.2113 1.0
C C31 8 0.2162 0.0023 0.4553 1.0
C C32 8 0.2376 0.0690 0.3092 1.0
N N33 8 0.0270 0.1680 0.4153 1.0
N N34 8 0.0835 0.7083 0.2625 1.0
N N35 8 0.1532 0.5798 0.3382 1.0
O O36 8 0.0325 0.5414 0.1420 1.0
O O37 8 0.0469 0.5319 0.7708 1.0
O O38 8 0.0925 0.1105 0.1958 1.0
O O39 8 0.1974 0.0738 0.7159 1.0
O O40 8 0.2262 0.6253 0.1506 1.0
]
|
[0.119,0.168,0.161,0.299,0.237,0.439,0.37,0.239,0.539,0.362,0.269,0.55,0.189,0.182,0.504,0.307,0.253,0.35,0.61,0.398,1.0,0.989,0.921,0.854,0.772,0.686,0.654,0.62,0.598,0.476,0.442,0.338,0.334,0.306,0.299,0.291,0.286,0.284,0.271,0.261]
|
COD
|
2230738
|
C26H32N4O4
|
data_[H256C208N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3595]
_cell_length_b [20.6870]
_cell_length_c [23.7904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C13(NO)2]
_chemical_formula_sum '[H256 C208 N32 O32]'
_cell_volume [4698.7261]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0009 0.1451 0.2123 1.0
H H1 4 0.0428 0.0676 0.8475 1.0
H H2 4 0.0572 0.1654 0.3458 1.0
H H3 4 0.0583 0.6109 0.4824 0.305
H H4 4 0.0618 0.7415 0.2298 1.0
H H5 4 0.0644 0.6305 0.4891 0.695
H H6 4 0.0777 0.2177 0.3982 1.0
H H7 4 0.0785 0.5600 0.1158 1.0
H H8 4 0.0826 0.5346 0.4918 0.305
H H9 4 0.0835 0.2038 0.1505 1.0
H H10 4 0.0884 0.2300 0.8127 1.0
H H11 4 0.0932 0.5795 0.5482 0.305
H H12 4 0.0942 0.6507 0.7553 1.0
H H13 4 0.0974 0.6385 0.9924 1.0
H H14 4 0.1103 0.6122 0.8995 1.0
H H15 4 0.1115 0.6073 0.5583 0.695
H H16 4 0.1224 0.7449 0.5851 1.0
H H17 4 0.1275 0.1138 0.8198 1.0
H H18 4 0.1307 0.5201 0.5002 0.695
H H19 4 0.1505 0.2486 0.5954 1.0
H H20 4 0.1563 0.1399 0.7226 1.0
H H21 4 0.1584 0.0347 0.4494 0.123
H H22 4 0.1639 0.5187 0.6740 1.0
H H23 4 0.1670 0.7249 0.8569 1.0
H H24 4 0.1715 0.0358 0.4584 0.877
H H25 4 0.1724 0.6090 0.7213 1.0
H H26 4 0.1749 0.1116 0.4502 0.123
H H27 4 0.1858 0.6978 0.4311 1.0
H H28 4 0.1861 0.1128 0.4564 0.877
H H29 4 0.1911 0.2384 0.5063 1.0
H H30 4 0.2100 0.1276 0.6359 1.0
H H31 4 0.2164 0.6490 0.5382 0.695
H H32 4 0.2424 0.5805 0.9528 1.0
H H33 4 0.2523 0.0397 0.1139 1.0
H H34 4 0.2534 0.6200 0.3672 1.0
H H35 4 0.2538 0.6708 0.6624 1.0
H H36 4 0.2542 0.6659 0.0184 1.0
H H37 4 0.2549 0.5341 0.8764 1.0
H H38 4 0.2642 0.0672 0.4235 0.123
H H39 4 0.2686 0.7238 0.7137 1.0
H H40 4 0.2731 0.7253 0.1249 1.0
H H41 4 0.2798 0.1690 0.9832 1.0
H H42 4 0.2847 0.5408 0.5464 0.695
H H43 4 0.2898 0.1880 0.5551 1.0
H H44 4 0.2931 0.1569 0.3350 1.0
H H45 4 0.2934 0.6280 0.5470 0.305
H H46 4 0.2985 0.6319 0.2783 1.0
H H47 4 0.3059 0.7389 0.4820 1.0
H H48 4 0.3079 0.0892 0.0562 1.0
H H49 4 0.3102 0.2425 0.2674 1.0
H H50 4 0.3143 0.2418 0.1352 1.0
H H51 4 0.3165 0.5512 0.5530 0.305
H H52 4 0.3273 0.7471 0.8887 1.0
H H53 4 0.3321 0.6053 0.1807 1.0
H H54 4 0.3438 0.0214 0.3144 1.0
H H55 4 0.3474 0.2023 0.4321 1.0
H H56 4 0.3681 0.1172 0.2624 1.0
H H57 4 0.3814 0.1606 0.8237 1.0
H H58 4 0.3843 0.0243 0.5201 0.123
H H59 4 0.3915 0.0614 0.4591 0.877
H H60 4 0.4064 0.1009 0.5194 0.123
H H61 4 0.4117 0.0289 0.5230 0.877
H H62 4 0.4211 0.1322 0.1081 1.0
H H63 4 0.4251 0.1056 0.5183 0.877
H H64 4 0.4318 0.0591 0.8981 1.0
H H65 4 0.4340 0.1245 0.3824 1.0
H H66 4 0.4371 0.5656 0.1588 1.0
H H67 4 0.4433 0.1525 0.0159 1.0
H H68 4 0.4437 0.6984 0.8534 1.0
H H69 4 0.4616 0.2363 0.7703 1.0
H H70 4 0.4735 0.1433 0.7102 1.0
H H71 4 0.4758 0.1587 0.2438 1.0
H H72 4 0.4797 0.6954 0.6301 1.0
H H73 4 0.4999 0.2223 0.4359 1.0
C C74 4 0.0044 0.7430 0.6882 1.0
C C75 4 0.0137 0.2032 0.3572 1.0
C C76 4 0.0175 0.0241 0.2409 1.0
C C77 4 0.0404 0.0884 0.8096 1.0
C C78 4 0.0504 0.1234 0.1916 1.0
C C79 4 0.0534 0.5117 0.1861 1.0
C C80 4 0.0710 0.0563 0.1993 1.0
C C81 4 0.0789 0.0475 0.7179 1.0
C C82 4 0.0861 0.6336 0.7152 1.0
C C83 4 0.0912 0.5197 0.1365 1.0
C C84 4 0.1002 0.1586 0.1549 1.0
C C85 4 0.1115 0.5770 0.5108 0.305
C C86 4 0.1387 0.1003 0.7006 1.0
C C87 4 0.1435 0.6156 0.5253 0.695
C C88 4 0.1473 0.0265 0.1694 1.0
C C89 4 0.1482 0.0331 0.6180 1.0
C C90 4 0.1676 0.6615 0.9812 1.0
C C91 4 0.1713 0.0924 0.6497 1.0
C C92 4 0.1752 0.1284 0.1238 1.0
C C93 4 0.1823 0.0235 0.5635 1.0
C C94 4 0.1825 0.7387 0.1260 1.0
C C95 4 0.1990 0.6220 0.9343 1.0
C C96 4 0.1993 0.0614 0.1330 1.0
C C97 4 0.2018 0.5548 0.5105 0.695
C C98 4 0.2070 0.7078 0.6728 1.0
C C99 4 0.2190 0.7422 0.4447 1.0
C C100 4 0.2217 0.0739 0.4820 0.877
C C101 4 0.2242 0.0704 0.4546 0.123
C C102 4 0.2384 0.2331 0.0950 1.0
C C103 4 0.2510 0.7239 0.8955 1.0
C C104 4 0.2621 0.5863 0.5258 0.305
C C105 4 0.2727 0.2346 0.5455 1.0
C C106 4 0.2995 0.5865 0.3550 1.0
C C107 4 0.3070 0.5196 0.4456 1.0
C C108 4 0.3112 0.5565 0.8594 1.0
C C109 4 0.3267 0.5942 0.3028 1.0
C C110 4 0.3343 0.1341 0.0707 1.0
C C111 4 0.3365 0.0667 0.5152 0.123
C C112 4 0.3390 0.5297 0.3905 1.0
C C113 4 0.3403 0.6226 0.8727 1.0
C C114 4 0.3625 0.1718 0.0222 1.0
C C115 4 0.3637 0.5234 0.8219 1.0
C C116 4 0.3759 0.0669 0.4969 0.877
C C117 4 0.3924 0.1653 0.3612 1.0
C C118 4 0.3975 0.5440 0.2879 1.0
C C119 4 0.4010 0.2167 0.4078 1.0
C C120 4 0.4067 0.0207 0.8744 1.0
C C121 4 0.4096 0.2483 0.2950 1.0
C C122 4 0.4205 0.2023 0.8434 1.0
C C123 4 0.4223 0.6538 0.8455 1.0
C C124 4 0.4264 0.5855 0.1945 1.0
C C125 4 0.4367 0.0132 0.8225 1.0
C C126 4 0.4449 0.5547 0.7951 1.0
C C127 4 0.4619 0.1376 0.2783 1.0
C C128 4 0.4722 0.6208 0.8077 1.0
C C129 4 0.4979 0.5245 0.7524 1.0
N N130 4 0.0076 0.0553 0.2876 1.0
N N131 4 0.0338 0.0385 0.7650 1.0
N N132 4 0.0726 0.6872 0.6736 1.0
N N133 4 0.2223 0.1632 0.0853 1.0
N N134 4 0.2932 0.6564 0.9121 1.0
N N135 4 0.4402 0.5360 0.2402 1.0
N N136 4 0.4675 0.1864 0.3235 1.0
N N137 4 0.4985 0.5554 0.7037 1.0
O O138 4 0.2415 0.5667 0.4593 0.695
O O139 4 0.1157 0.7244 0.9587 1.0
O O140 4 0.1166 0.6843 0.1407 1.0
O O141 4 0.1922 0.5288 0.0429 1.0
O O142 4 0.1936 0.0797 0.5370 0.877
O O143 4 0.2819 0.0744 0.5629 0.123
O O144 4 0.2849 0.5856 0.4683 0.305
O O145 4 0.3266 0.0305 0.9734 1.0
O O146 4 0.3468 0.2230 0.8796 1.0
O O147 4 0.3916 0.2381 0.0392 1.0
]
|
[0.215,0.269,0.238,0.22,0.221,0.186,0.169,0.267,0.176,0.235,0.544,0.354,0.203,0.472,0.259,0.217,0.323,0.23,0.27,0.575,1.0,0.183,0.16,0.154,0.148,0.118,0.092,0.088,0.082,0.08,0.077,0.071,0.069,0.064,0.06,0.056,0.055,0.052,0.051,0.049]
|
COD
|
2211630
|
C20H24
|
data_[H192C160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [16.1042]
_cell_length_b [23.8908]
_cell_length_c [8.4622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H6C5]
_chemical_formula_sum '[H192 C160]'
_cell_volume [3255.7656]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0273 0.0729 0.0028 1.0
H H1 8 0.0360 0.6664 0.7316 1.0
H H2 8 0.0425 0.1359 0.9623 1.0
H H3 8 0.0441 0.5651 0.7291 1.0
H H4 8 0.0476 0.7033 0.1366 1.0
H H5 8 0.0656 0.0411 0.4354 1.0
H H6 8 0.0662 0.7044 0.3952 1.0
H H7 8 0.0794 0.2358 0.4570 1.0
H H8 8 0.0844 0.6430 0.1187 1.0
H H9 8 0.0934 0.5898 0.3882 1.0
H H10 8 0.1082 0.5340 0.6209 1.0
H H11 8 0.1082 0.7032 0.6635 1.0
H H12 8 0.1191 0.5287 0.0873 1.0
H H13 8 0.1202 0.1037 0.1956 1.0
H H14 8 0.1239 0.6651 0.8114 1.0
H H15 8 0.1373 0.5604 0.7811 1.0
H H16 8 0.1470 0.6757 0.3315 1.0
H H17 8 0.1591 0.2456 0.1773 1.0
H H18 8 0.2016 0.5077 0.3046 1.0
H H19 8 0.2147 0.1836 0.8221 1.0
H H20 8 0.2257 0.5930 0.4981 1.0
H H21 8 0.2289 0.6571 0.5371 1.0
H H22 8 0.2311 0.0816 0.8694 1.0
H H23 8 0.2414 0.6129 0.6721 1.0
C C24 8 0.0192 0.1108 0.0406 1.0
C C25 8 0.0344 0.1433 0.3193 1.0
C C26 8 0.0490 0.6663 0.1840 1.0
C C27 8 0.0663 0.1177 0.1903 1.0
C C28 8 0.0715 0.6217 0.4477 1.0
C C29 8 0.0849 0.1529 0.4652 1.0
C C30 8 0.0875 0.6711 0.3437 1.0
C C31 8 0.0948 0.6681 0.7128 1.0
C C32 8 0.0990 0.0498 0.5215 1.0
C C33 8 0.1005 0.5647 0.6926 1.0
C C34 8 0.1011 0.2061 0.5144 1.0
C C35 8 0.1170 0.1076 0.5574 1.0
C C36 8 0.1201 0.6208 0.6060 1.0
C C37 8 0.1305 0.0085 0.6119 1.0
C C38 8 0.1494 0.2175 0.6479 1.0
C C39 8 0.1663 0.1184 0.6925 1.0
C C40 8 0.1803 0.0213 0.7433 1.0
C C41 8 0.1819 0.1754 0.7346 1.0
C C42 8 0.1978 0.0742 0.7821 1.0
C C43 8 0.2124 0.6210 0.5756 1.0
]
|
[0.475,0.245,0.267,0.301,0.102,0.275,0.233,0.491,0.607,0.122,0.618,0.299,0.736,0.319,0.605,0.38,0.147,0.353,0.906,0.74,1.0,0.572,0.527,0.507,0.245,0.19,0.179,0.134,0.133,0.13,0.099,0.093,0.093,0.087,0.085,0.085,0.071,0.071,0.069,0.067]
|
COD
|
2236534
|
C20H36Cl2CuN24
|
data_[Cu4H144C80N96Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.6130]
_cell_length_b [10.5671]
_cell_length_c [15.0687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CuH36C20(N12Cl)2]
_chemical_formula_sum '[Cu4 H144 C80 N96 Cl8]'
_cell_volume [3282.2587]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
H H1 16 0.0553 0.1387 0.4134 1.0
H H2 16 0.1113 0.2447 0.1166 1.0
H H3 16 0.1405 0.1994 0.6901 1.0
H H4 16 0.1455 0.0634 0.5727 1.0
H H5 16 0.1790 0.1070 0.1924 1.0
H H6 16 0.1830 0.1659 0.5176 1.0
H H7 16 0.1948 0.1116 0.0907 1.0
H H8 16 0.2164 0.1015 0.5994 1.0
H H9 16 0.2370 0.1894 0.1579 1.0
C C10 16 0.0334 0.0993 0.3670 1.0
C C11 16 0.0340 0.0099 0.7633 1.0
C C12 16 0.0745 0.0728 0.8301 1.0
C C13 16 0.1760 0.1320 0.5759 1.0
C C14 16 0.1940 0.1597 0.1447 1.0
N N15 16 0.0676 0.0704 0.9183 1.0
N N16 16 0.0677 0.0446 0.3026 1.0
N N17 16 0.1185 0.1351 0.9510 1.0
N N18 16 0.1277 0.1367 0.8078 1.0
N N19 16 0.1502 0.2317 0.6343 1.0
N N20 16 0.1541 0.1751 0.8849 1.0
Cl Cl21 8 0.0000 0.2365 0.0939 1.0
]
|
[0.21,0.375,0.326,0.345,0.654,0.262,0.609,0.719,0.836,0.526,0.553,0.78,0.423,0.883,0.183,0.788,0.53,0.67,0.922,0.702,1.0,0.991,0.84,0.657,0.646,0.604,0.564,0.536,0.518,0.465,0.417,0.38,0.368,0.364,0.356,0.243,0.231,0.226,0.216,0.213]
|
COD
|
2236260
|
C18H14BrNO
|
data_[H56C72Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.7603]
_cell_length_b [11.4614]
_cell_length_c [26.6255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C18BrNO]
_chemical_formula_sum '[H56 C72 Br4 N4 O4]'
_cell_volume [1452.6794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0430 0.2390 0.3388 1.0
H H1 4 0.0604 0.8635 0.7394 1.0
H H2 4 0.0630 0.3019 0.0151 1.0
H H3 4 0.0688 0.6408 0.6500 1.0
H H4 4 0.0702 0.4133 0.4114 1.0
H H5 4 0.0815 0.1018 0.6273 1.0
H H6 4 0.0846 0.0626 0.3844 1.0
H H7 4 0.1212 0.2512 0.0989 1.0
H H8 4 0.1901 0.4309 0.9431 1.0
H H9 4 0.2122 0.1488 0.4542 1.0
H H10 4 0.2212 0.5260 0.2188 1.0
H H11 4 0.2254 0.0016 0.3365 1.0
H H12 4 0.2384 0.8060 0.0382 1.0
H H13 4 0.2386 0.9271 0.6623 1.0
C C14 4 0.0037 0.4348 0.7747 1.0
C C15 4 0.0100 0.0769 0.6589 1.0
C C16 4 0.0202 0.9924 0.9529 1.0
C C17 4 0.0465 0.4340 0.4457 1.0
C C18 4 0.0492 0.0249 0.9017 1.0
C C19 4 0.0935 0.6184 0.6159 1.0
C C20 4 0.0994 0.8379 0.8529 1.0
C C21 4 0.1024 0.9727 0.6795 1.0
C C22 4 0.1357 0.8692 0.0242 1.0
C C23 4 0.1646 0.5586 0.5156 1.0
C C24 4 0.1664 0.8968 0.9746 1.0
C C25 4 0.1868 0.3456 0.0358 1.0
C C26 4 0.1871 0.6455 0.8160 1.0
C C27 4 0.1896 0.5257 0.4646 1.0
C C28 4 0.2026 0.5007 0.7497 1.0
C C29 4 0.2098 0.3941 0.2699 1.0
C C30 4 0.2209 0.3156 0.0852 1.0
C C31 4 0.2344 0.9530 0.8673 1.0
Br Br32 4 0.0532 0.8021 0.2660 1.0
N N33 4 0.2212 0.2471 0.3365 1.0
O O34 4 0.1551 0.3240 0.6458 1.0
]
|
[0.279,0.272,0.272,0.374,0.274,0.347,0.395,0.309,0.309,0.148,0.642,0.235,0.292,0.187,0.253,0.406,0.365,0.27,0.297,0.292,1.0,0.968,0.867,0.822,0.769,0.754,0.696,0.691,0.637,0.573,0.553,0.551,0.54,0.528,0.526,0.504,0.496,0.495,0.481,0.475]
|
COD
|
2228749
|
C36H54N4O21
|
data_[H216C144N16O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0927]
_cell_length_b [23.3998]
_cell_length_c [24.9335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H54C36N4O21]
_chemical_formula_sum '[H216 C144 N16 O84]'
_cell_volume [4138.1572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0020 0.2329 0.7977 1.0
H H1 4 0.0042 0.4259 0.7194 1.0
H H2 4 0.0058 0.2126 0.2976 1.0
H H3 4 0.0132 0.6741 0.8404 1.0
H H4 4 0.0154 0.5648 0.3518 1.0
H H5 4 0.0210 0.2643 0.4874 1.0
H H6 4 0.0285 0.8367 0.6065 1.0
H H7 4 0.0290 0.0784 0.6524 1.0
H H8 4 0.0311 0.7099 0.8949 1.0
H H9 4 0.0340 0.5360 0.6530 1.0
H H10 4 0.0350 0.2697 0.9882 1.0
H H11 4 0.0373 0.3279 0.3156 1.0
H H12 4 0.0464 0.9542 0.2624 1.0
H H13 4 0.0470 0.0775 0.7527 1.0
H H14 4 0.0500 0.7850 0.9667 1.0
H H15 4 0.0570 0.8680 0.8770 1.0
H H16 4 0.0576 0.6627 0.3363 1.0
H H17 4 0.0585 0.3447 0.8038 1.0
H H18 4 0.0640 0.7930 0.4699 1.0
H H19 4 0.0664 0.8861 0.2643 1.0
H H20 4 0.0760 0.0612 0.2489 1.0
H H21 4 0.0835 0.3262 0.4080 1.0
H H22 4 0.0880 0.8530 0.3710 1.0
H H23 4 0.0930 0.1320 0.7400 1.0
H H24 4 0.0937 0.6389 0.1695 1.0
H H25 4 0.0953 0.7034 0.3867 1.0
H H26 4 0.0990 0.0776 0.8490 1.0
H H27 4 0.1080 0.4871 0.1350 1.0
H H28 4 0.1082 0.6564 0.6766 1.0
H H29 4 0.1089 0.0003 0.3521 1.0
H H30 4 0.1132 0.1807 0.1254 1.0
H H31 4 0.1173 0.6608 0.4781 1.0
H H32 4 0.1184 0.8883 0.5193 1.0
H H33 4 0.1189 0.6444 0.0741 1.0
H H34 4 0.1305 0.3834 0.4946 1.0
H H35 4 0.1320 0.1140 0.2320 1.0
H H36 4 0.1325 0.4796 0.7348 1.0
H H37 4 0.1376 0.4150 0.2320 1.0
H H38 4 0.1379 0.1658 0.5207 1.0
H H39 4 0.1403 0.6546 0.5822 1.0
H H40 4 0.1460 0.4338 0.1220 1.0
H H41 4 0.1530 0.0565 0.3558 1.0
H H42 4 0.1694 0.9714 0.4740 1.0
H H43 4 0.1709 0.4705 0.5356 1.0
H H44 4 0.1710 0.2009 0.6324 1.0
H H45 4 0.1722 0.5795 0.5287 1.0
H H46 4 0.1785 0.0817 0.4746 1.0
H H47 4 0.1930 0.8050 0.7797 1.0
H H48 4 0.2000 0.7860 0.2749 1.0
H H49 4 0.2170 0.2344 0.7306 1.0
H H50 4 0.2201 0.4166 0.7359 1.0
H H51 4 0.2290 0.2143 0.2344 1.0
H H52 4 0.2398 0.7219 0.0540 1.0
H H53 4 0.2495 0.7281 0.5513 1.0
C C54 4 0.0119 0.4179 0.2481 1.0
C C55 4 0.0183 0.8731 0.6230 1.0
C C56 4 0.0211 0.6711 0.3733 1.0
C C57 4 0.0288 0.4156 0.3078 1.0
C C58 4 0.0333 0.3781 0.8242 1.0
C C59 4 0.0397 0.9757 0.6214 1.0
C C60 4 0.0453 0.3626 0.3351 1.0
C C61 4 0.0482 0.1833 0.6254 1.0
C C62 4 0.0497 0.4332 0.7997 1.0
C C63 4 0.0558 0.9236 0.5937 1.0
C C64 4 0.0575 0.6196 0.4078 1.0
C C65 4 0.0611 0.4640 0.3870 1.0
C C66 4 0.0721 0.6783 0.0947 1.0
C C67 4 0.0728 0.3614 0.3895 1.0
C C68 4 0.0728 0.5185 0.4140 1.0
C C69 4 0.0744 0.0280 0.5920 1.0
C C70 4 0.0754 0.1295 0.5934 1.0
C C71 4 0.0850 0.4144 0.4176 1.0
C C72 4 0.0918 0.6901 0.5999 1.0
C C73 4 0.1059 0.6242 0.4620 1.0
C C74 4 0.1064 0.4394 0.7426 1.0
C C75 4 0.1065 0.9237 0.5377 1.0
C C76 4 0.1163 0.5212 0.4689 1.0
C C77 4 0.1207 0.4176 0.4741 1.0
C C78 4 0.1224 0.0270 0.5375 1.0
C C79 4 0.1224 0.1303 0.5387 1.0
C C80 4 0.1237 0.1893 0.9026 1.0
C C81 4 0.1247 0.3116 0.1605 1.0
C C82 4 0.1368 0.5760 0.4921 1.0
C C83 4 0.1373 0.9727 0.5110 1.0
C C84 4 0.1397 0.3290 0.6541 1.0
C C85 4 0.1406 0.4690 0.4985 1.0
C C86 4 0.1436 0.1774 0.4053 1.0
C C87 4 0.1458 0.6743 0.1527 1.0
C C88 4 0.1459 0.0806 0.5115 1.0
C C89 4 0.1601 0.6907 0.6579 1.0
N N90 4 0.0130 0.4812 0.8266 1.0
N N91 4 0.0327 0.4653 0.3333 1.0
N N92 4 0.0442 0.5674 0.3861 1.0
N N93 4 0.0555 0.0788 0.6179 1.0
O O94 4 0.0287 0.1032 0.7281 1.0
O O95 4 0.0346 0.2802 0.1898 1.0
O O96 4 0.0447 0.2937 0.0147 1.0
O O97 4 0.0475 0.3013 0.6862 1.0
O O98 4 0.0522 0.3507 0.1292 1.0
O O99 4 0.0522 0.2863 0.5139 1.0
O O100 4 0.0702 0.3649 0.6190 1.0
O O101 4 0.0728 0.0837 0.2210 1.0
O O102 4 0.0757 0.0449 0.8340 1.0
O O103 4 0.0879 0.7218 0.1836 1.0
O O104 4 0.0967 0.7405 0.6851 1.0
O O105 4 0.1114 0.0318 0.3332 1.0
O O106 4 0.1366 0.7285 0.0693 1.0
O O107 4 0.1595 0.7381 0.5711 1.0
O O108 4 0.1985 0.2103 0.7564 1.0
O O109 4 0.2016 0.4670 0.1229 1.0
O O110 4 0.2038 0.1492 0.8750 1.0
O O111 4 0.2107 0.2247 0.9299 1.0
O O112 4 0.2110 0.1887 0.2590 1.0
O O113 4 0.2185 0.1330 0.3833 1.0
O O114 4 0.2307 0.2167 0.4267 1.0
]
|
[0.279,0.282,0.225,0.299,0.149,0.293,0.442,0.158,0.307,0.361,0.307,0.382,0.427,0.331,0.319,0.371,0.439,0.504,0.44,0.304,1.0,0.714,0.656,0.492,0.482,0.425,0.373,0.368,0.325,0.287,0.25,0.244,0.235,0.214,0.211,0.207,0.206,0.198,0.195,0.192]
|
COD
|
2202666
|
C18H14CuO8
|
data_[Cu4H56C72O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2118]
_cell_length_b [10.4158]
_cell_length_c [21.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH14(C9O4)2]
_chemical_formula_sum '[Cu4 H56 C72 O32]'
_cell_volume [1780.3182]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.3838 0.0352 0.0284 1.0
H H1 4 0.0264 0.5500 0.1899 1.0
H H2 4 0.0377 0.1657 0.4906 1.0
H H3 4 0.0849 0.2056 0.9615 1.0
H H4 4 0.0968 0.7253 0.5291 1.0
H H5 4 0.1566 0.6652 0.7107 1.0
H H6 4 0.1820 0.5819 0.6531 1.0
H H7 4 0.1956 0.1793 0.3015 1.0
H H8 4 0.2048 0.2363 0.7026 1.0
H H9 4 0.2402 0.5050 0.2791 1.0
H H10 4 0.2853 0.5512 0.7232 1.0
H H11 4 0.2960 0.6226 0.9201 1.0
H H12 4 0.3172 0.0810 0.4625 1.0
H H13 4 0.3710 0.0317 0.6799 1.0
H H14 4 0.4550 0.6810 0.8499 1.0
C C15 4 0.0098 0.6809 0.3471 1.0
C C16 4 0.0203 0.2432 0.9885 1.0
C C17 4 0.0228 0.5835 0.2297 1.0
C C18 4 0.0749 0.1874 0.0544 1.0
C C19 4 0.1103 0.1609 0.2652 1.0
C C20 4 0.1165 0.2107 0.2062 1.0
C C21 4 0.1445 0.6038 0.3433 1.0
C C22 4 0.1502 0.5558 0.2832 1.0
C C23 4 0.2370 0.6185 0.6938 1.0
C C24 4 0.2780 0.5682 0.4018 1.0
C C25 4 0.3685 0.5635 0.9086 1.0
C C26 4 0.3718 0.7071 0.6855 1.0
C C27 4 0.3815 0.0589 0.4341 1.0
C C28 4 0.4206 0.6131 0.1257 1.0
C C29 4 0.4334 0.0091 0.6509 1.0
C C30 4 0.4621 0.5982 0.8666 1.0
C C31 4 0.4887 0.1501 0.4182 1.0
C C32 4 0.4997 0.7192 0.5511 1.0
O O33 4 0.0157 0.7396 0.4069 1.0
O O34 4 0.1806 0.1073 0.0728 1.0
O O35 4 0.2285 0.5254 0.4490 1.0
O O36 4 0.3061 0.6955 0.1440 1.0
O O37 4 0.3962 0.6396 0.5629 1.0
O O38 4 0.4046 0.1989 0.9857 1.0
O O39 4 0.4280 0.5816 0.3992 1.0
O O40 4 0.4818 0.1983 0.7898 1.0
]
|
[0.105,0.163,0.297,0.189,0.121,0.486,0.238,0.094,0.22,0.436,0.498,0.475,0.422,0.388,0.243,0.448,0.32,0.454,0.651,0.17,1.0,0.995,0.878,0.837,0.834,0.805,0.79,0.729,0.722,0.69,0.656,0.654,0.596,0.563,0.558,0.54,0.53,0.525,0.516,0.483]
|
COD
|
2227285
|
C10H40N4O24P4Te2
|
data_[Te8P16H160C40N16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.8260]
_cell_length_b [8.3600]
_cell_length_c [17.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeP2H20C5(NO6)2]
_chemical_formula_sum '[Te8 P16 H160 C40 N16 O96]'
_cell_volume [2903.9332]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.0540 0.2573 0.1282 1.0
P P1 8 0.1451 0.2185 0.5048 1.0
P P2 8 0.2316 0.1927 0.3888 1.0
H H3 8 0.0171 0.3330 0.4913 1.0
H H4 8 0.0199 0.2775 0.8344 1.0
H H5 8 0.0202 0.0580 0.4200 1.0
H H6 8 0.0415 0.2980 0.3149 1.0
H H7 8 0.0595 0.0911 0.7665 1.0
H H8 8 0.0619 0.3812 0.7871 1.0
H H9 8 0.0817 0.3340 0.9451 1.0
H H10 8 0.0955 0.4765 0.9031 1.0
H H11 8 0.0994 0.4950 0.6086 1.0
H H12 8 0.1099 0.0841 0.8481 1.0
H H13 8 0.1230 0.0940 0.0680 1.0
H H14 8 0.1244 0.2170 0.2504 1.0
H H15 8 0.1368 0.2621 0.7183 1.0
H H16 8 0.1564 0.0813 0.7292 1.0
H H17 8 0.1782 0.2247 0.9450 1.0
H H18 8 0.1880 0.4538 0.8291 1.0
H H19 8 0.1909 0.4014 0.9747 1.0
H H20 8 0.2264 0.1404 0.8438 1.0
H H21 8 0.2422 0.2419 0.7812 1.0
H H22 8 0.2465 0.0990 0.1140 1.0
C C23 8 0.0644 0.3009 0.8288 1.0
C C24 8 0.0938 0.1504 0.8015 1.0
C C25 8 0.1495 0.1782 0.7578 1.0
C C26 8 0.1722 0.3358 0.9287 1.0
C C27 8 0.2092 0.3672 0.8625 1.0
N N28 8 0.1008 0.3697 0.9055 1.0
N N29 8 0.2122 0.2239 0.8115 1.0
O O30 8 0.0148 0.0496 0.1145 1.0
O O31 8 0.0243 0.3119 0.0175 1.0
O O32 8 0.0250 0.3469 0.3497 1.0
O O33 8 0.0827 0.2069 0.2392 1.0
O O34 8 0.0967 0.4585 0.1509 1.0
O O35 8 0.1060 0.3581 0.5216 1.0
O O36 8 0.1130 0.0608 0.4890 1.0
O O37 8 0.1321 0.1739 0.1018 1.0
O O38 8 0.1772 0.2727 0.4309 1.0
O O39 8 0.2068 0.1944 0.5770 1.0
O O40 8 0.2114 0.2290 0.3021 1.0
O O41 8 0.2447 0.0260 0.4160 1.0
]
|
[0.193,0.546,0.399,0.446,0.226,0.46,0.532,0.482,0.237,0.563,0.691,0.56,0.662,0.761,0.391,0.527,0.144,0.899,0.937,0.838,1.0,0.497,0.478,0.461,0.435,0.383,0.334,0.333,0.311,0.292,0.273,0.266,0.266,0.248,0.244,0.24,0.239,0.224,0.208,0.207]
|
COD
|
2018697
|
C12H12N2O2
|
data_[H48C48N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1813]
_cell_length_b [6.0048]
_cell_length_c [18.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6NO]
_chemical_formula_sum '[H48 C48 N8 O8]'
_cell_volume [1094.2666]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0024 0.0850 0.6537 1.0
H H1 4 0.0419 0.6352 0.5502 1.0
H H2 4 0.0643 0.5964 0.2866 1.0
H H3 4 0.0920 0.6488 0.6379 1.0
H H4 4 0.1462 0.6774 0.0821 1.0
H H5 4 0.1530 0.1600 0.4074 1.0
H H6 4 0.2250 0.5551 0.4679 1.0
H H7 4 0.2914 0.1324 0.7625 1.0
H H8 4 0.3406 0.6923 0.5167 1.0
H H9 4 0.3537 0.0716 0.0077 1.0
H H10 4 0.3802 0.0936 0.4130 1.0
H H11 4 0.4737 0.5996 0.7017 1.0
C C12 4 0.0893 0.6159 0.8472 1.0
C C13 4 0.1178 0.6685 0.5880 1.0
C C14 4 0.1276 0.6955 0.3121 1.0
C C15 4 0.1828 0.0309 0.3842 1.0
C C16 4 0.2630 0.6570 0.3160 1.0
C C17 4 0.2676 0.1301 0.1315 1.0
C C18 4 0.2919 0.5511 0.5123 1.0
C C19 4 0.3175 0.5075 0.8879 1.0
C C20 4 0.3588 0.6986 0.8538 1.0
C C21 4 0.3851 0.2209 0.6200 1.0
C C22 4 0.4607 0.5029 0.3095 1.0
C C23 4 0.4860 0.6990 0.3493 1.0
N N24 4 0.2267 0.5177 0.5787 1.0
N N25 4 0.3293 0.0211 0.7889 1.0
O O26 4 0.2156 0.1559 0.1894 1.0
O O27 4 0.3631 0.0412 0.5887 1.0
]
|
[0.253,0.352,0.348,0.275,0.656,0.698,0.728,0.691,0.554,0.397,0.566,0.518,0.668,0.516,0.164,0.547,0.57,0.411,0.63,0.494,1.0,0.706,0.536,0.509,0.457,0.45,0.431,0.427,0.378,0.377,0.316,0.312,0.293,0.281,0.278,0.272,0.238,0.233,0.233,0.223]
|
COD
|
2215188
|
C11H8N4O8
|
data_[H32C44N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3600]
_cell_length_b [3.7323]
_cell_length_c [27.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C11(NO2)4]
_chemical_formula_sum '[H32 C44 N16 O32]'
_cell_volume [1270.1734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0580 0.6176 0.0599 1.0
H H1 4 0.1230 0.6450 0.4472 1.0
H H2 4 0.1437 0.0874 0.7542 1.0
H H3 4 0.1792 0.6805 0.1251 1.0
H H4 4 0.2710 0.0490 0.9762 1.0
H H5 4 0.3503 0.5773 0.6154 1.0
H H6 4 0.3948 0.1001 0.0398 1.0
H H7 4 0.4308 0.0340 0.3068 1.0
C C8 4 0.1262 0.7146 0.0558 1.0
C C9 4 0.1554 0.6779 0.5102 1.0
C C10 4 0.1595 0.1003 0.8266 1.0
C C11 4 0.1906 0.1440 0.7806 1.0
C C12 4 0.1985 0.7474 0.5945 1.0
C C13 4 0.2276 0.1783 0.8696 1.0
C C14 4 0.2940 0.2251 0.2736 1.0
C C15 4 0.3011 0.6021 0.5889 1.0
C C16 4 0.3270 0.0015 0.0442 1.0
C C17 4 0.3303 0.1730 0.3585 1.0
C C18 4 0.3629 0.1285 0.3121 1.0
N N19 4 0.0490 0.5260 0.3323 1.0
N N20 4 0.2547 0.5368 0.5056 1.0
N N21 4 0.3295 0.1891 0.2243 1.0
N N22 4 0.4074 0.0611 0.3978 1.0
O O23 4 0.0197 0.5576 0.6993 1.0
O O24 4 0.0297 0.7159 0.3672 1.0
O O25 4 0.0885 0.7094 0.4718 1.0
O O26 4 0.1982 0.1369 0.9123 1.0
O O27 4 0.2730 0.1746 0.6915 1.0
O O28 4 0.3973 0.1652 0.4393 1.0
O O29 4 0.4134 0.0296 0.2181 1.0
O O30 4 0.4813 0.6360 0.8877 1.0
]
|
[0.343,0.55,0.854,0.287,0.995,0.548,0.554,0.563,0.287,0.561,0.2,0.915,0.274,0.771,0.361,0.665,0.299,0.542,0.582,0.277,1.0,0.933,0.833,0.523,0.518,0.487,0.461,0.383,0.341,0.261,0.249,0.24,0.225,0.221,0.218,0.208,0.204,0.197,0.188,0.176]
|
COD
|
2210831
|
C16H16Cl2O2Sn
|
data_[Sn4H64C64Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.5470]
_cell_length_b [12.0008]
_cell_length_c [11.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SnH16C16(ClO)2]
_chemical_formula_sum '[Sn4 H64 C64 Cl8 O8]'
_cell_volume [1688.8253]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 -0.0000 0.0491 0.5000 1.0
H H1 4 0.0037 0.4534 0.2064 1.0
H H2 4 0.1059 0.1190 0.1855 1.0
H H3 4 0.1313 0.1899 0.9028 1.0
H H4 4 0.1376 0.2636 0.4747 1.0
H H5 4 0.1393 0.4246 0.3559 1.0
H H6 4 0.2048 0.4904 0.0982 1.0
H H7 4 0.2291 0.0553 0.4171 1.0
H H8 4 0.2578 0.3831 0.0411 1.0
H H9 4 0.2738 0.2001 0.2299 1.0
H H10 4 0.3030 0.4289 0.1681 1.0
H H11 4 0.3157 0.4523 0.4499 1.0
H H12 4 0.3612 0.4071 0.5766 1.0
H H13 4 0.3665 0.1759 0.6777 1.0
H H14 4 0.3688 0.3397 0.7910 1.0
H H15 4 0.3954 0.0270 0.9605 1.0
H H16 4 0.4174 0.1545 0.1172 1.0
C C17 4 0.0031 0.1958 0.3945 1.0
C C18 4 0.0032 0.3884 0.2546 1.0
C C19 4 0.0245 0.1352 0.7665 1.0
C C20 4 0.0757 0.2258 0.8480 1.0
C C21 4 0.0831 0.2749 0.4135 1.0
C C22 4 0.0839 0.3712 0.3432 1.0
C C23 4 0.1505 0.0236 0.0462 1.0
C C24 4 0.1645 0.1000 0.1397 1.0
C C25 4 0.2376 0.0031 0.4805 1.0
C C26 4 0.2644 0.1484 0.1661 1.0
C C27 4 0.2719 0.4502 0.0892 1.0
C C28 4 0.3367 0.0455 0.0063 1.0
C C29 4 0.3492 0.4753 0.5280 1.0
C C30 4 0.3496 0.1212 0.0993 1.0
C C31 4 0.4227 0.1886 0.7367 1.0
C C32 4 0.4234 0.2857 0.8054 1.0
Cl Cl33 4 0.1372 0.3325 0.7680 1.0
Cl Cl34 4 0.4768 0.2172 0.4351 1.0
O O35 4 0.0139 0.1584 0.6575 1.0
O O36 4 0.4973 0.4532 0.3140 1.0
]
|
[0.228,0.283,0.294,0.568,0.604,0.54,0.525,0.381,0.364,0.716,0.243,0.716,0.604,0.491,0.594,0.505,0.463,0.358,0.324,0.368,1.0,0.726,0.684,0.684,0.633,0.583,0.553,0.55,0.528,0.5,0.498,0.488,0.435,0.434,0.433,0.425,0.416,0.409,0.405,0.398]
|
COD
|
2213361
|
C15H27N3O2Si
|
data_[Si8H216C120N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [14.2353]
_cell_length_b [16.1402]
_cell_length_c [17.1387]
_cell_angle_alpha [75.0826]
_cell_angle_beta [73.6940]
_cell_angle_gamma [73.5679]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH27C15N3O2]
_chemical_formula_sum '[Si8 H216 C120 N24 O16]'
_cell_volume [3556.6233]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0564 0.1942 0.2275 1.0
Si Si1 2 0.1979 0.3461 0.5137 1.0
Si Si2 2 0.2905 0.7028 0.9818 1.0
Si Si3 2 0.4497 0.8402 0.2753 1.0
H H4 2 0.0020 0.3889 0.6199 1.0
H H5 2 0.0076 0.0253 0.7041 1.0
H H6 2 0.0102 0.0877 0.7621 1.0
H H7 2 0.0195 0.6553 0.7623 1.0
H H8 2 0.0230 0.8069 0.5997 1.0
H H9 2 0.0240 0.8779 0.8926 1.0
H H10 2 0.0376 0.2615 0.8102 1.0
H H11 2 0.0382 0.9136 0.4752 1.0
H H12 2 0.0399 0.2491 0.0878 1.0
H H13 2 0.0408 0.4284 0.6784 1.0
H H14 2 0.0439 0.3000 0.3075 1.0
H H15 2 0.0443 0.3532 0.4795 1.0
H H16 2 0.0648 0.7683 0.4536 1.0
H H17 2 0.0702 0.9387 0.0937 1.0
H H18 2 0.0799 0.9577 0.8609 1.0
H H19 2 0.0871 0.7418 0.2790 1.0
H H20 2 0.0934 0.9087 0.2596 1.0
H H21 2 0.0953 0.4855 0.5428 1.0
H H22 2 0.0967 0.5218 0.0825 1.0
H H23 2 0.1002 0.3307 0.2138 1.0
H H24 2 0.1032 0.5021 0.2480 1.0
H H25 2 0.1106 0.7198 0.6089 1.0
H H26 2 0.1125 0.7493 0.0054 1.0
H H27 2 0.1180 0.9384 0.5100 1.0
H H28 2 0.1195 0.1564 0.0939 1.0
H H29 2 0.1219 0.6248 0.9557 1.0
H H30 2 0.1232 0.0200 0.0558 1.0
H H31 2 0.1257 0.4416 0.0349 1.0
H H32 2 0.1260 0.3768 0.3965 1.0
H H33 2 0.1304 0.2763 0.4421 1.0
H H34 2 0.1363 0.1056 0.3359 1.0
H H35 2 0.1375 0.1255 0.5766 1.0
H H36 2 0.1430 0.6576 0.0663 1.0
H H37 2 0.1457 0.5461 0.9071 1.0
H H38 2 0.1477 0.9184 0.4183 1.0
H H39 2 0.1481 0.7474 0.0867 1.0
H H40 2 0.1492 0.6577 0.3311 1.0
H H41 2 0.1519 0.2437 0.0935 1.0
H H42 2 0.1582 0.6939 0.4795 1.0
H H43 2 0.1598 0.0939 0.4907 1.0
H H44 2 0.1638 0.5144 0.3085 1.0
H H45 2 0.1676 0.0553 0.2600 1.0
H H46 2 0.1722 0.9364 0.1171 1.0
H H47 2 0.1763 0.7700 0.3998 1.0
H H48 2 0.1844 0.4380 0.1033 1.0
H H49 2 0.1910 0.6862 0.2335 1.0
H H50 2 0.1961 0.5002 0.4758 1.0
H H51 2 0.1982 0.4662 0.5717 1.0
H H52 2 0.1991 0.5447 0.2103 1.0
H H53 2 0.2141 0.0337 0.5627 1.0
H H54 2 0.2153 0.5825 0.7724 1.0
H H55 2 0.2196 0.1328 0.2556 1.0
H H56 2 0.2255 0.2448 0.9191 1.0
H H57 2 0.2293 0.9229 0.7762 1.0
H H58 2 0.2700 0.8201 0.5740 1.0
H H59 2 0.2743 0.4291 0.7110 1.0
H H60 2 0.2744 0.8558 0.9197 1.0
H H61 2 0.2810 0.0791 0.7262 1.0
H H62 2 0.2832 0.4168 0.9356 1.0
H H63 2 0.2843 0.8409 0.0133 1.0
H H64 2 0.2897 0.8849 0.2405 1.0
H H65 2 0.3006 0.2549 0.2797 1.0
H H66 2 0.3052 0.0503 0.0945 1.0
H H67 2 0.3158 0.0951 0.3955 1.0
H H68 2 0.3163 0.0114 0.0145 1.0
H H69 2 0.3188 0.5890 0.3917 1.0
H H70 2 0.3202 0.4043 0.2523 1.0
H H71 2 0.3322 0.7814 0.2433 1.0
H H72 2 0.3392 0.3812 0.4091 1.0
H H73 2 0.3396 0.4120 0.0058 1.0
H H74 2 0.3430 0.2561 0.1826 1.0
H H75 2 0.3499 0.2769 0.4305 1.0
H H76 2 0.3504 0.0804 0.5918 1.0
H H77 2 0.3508 0.8702 0.4062 1.0
H H78 2 0.3568 0.1836 0.0725 1.0
H H79 2 0.3589 0.4793 0.9194 1.0
H H80 2 0.3601 0.5675 0.0630 1.0
H H81 2 0.3660 0.6189 0.4516 1.0
H H82 2 0.3670 0.4006 0.1565 1.0
H H83 2 0.3694 0.6482 0.0963 1.0
H H84 2 0.3727 0.1743 0.5432 1.0
H H85 2 0.3739 0.0340 0.4649 1.0
H H86 2 0.3739 0.8503 0.1646 1.0
H H87 2 0.3755 0.3239 0.4910 1.0
H H88 2 0.3757 0.0789 0.8880 1.0
H H89 2 0.3780 0.7665 0.4086 1.0
H H90 2 0.3821 0.8165 0.9422 1.0
H H91 2 0.3856 0.2393 0.9809 1.0
H H92 2 0.3953 0.1805 0.2483 1.0
H H93 2 0.4018 0.1259 0.4166 1.0
H H94 2 0.4032 0.5870 0.2522 1.0
H H95 2 0.4145 0.0123 0.0421 1.0
H H96 2 0.4152 0.9912 0.2872 1.0
H H97 2 0.4165 0.5268 0.4221 1.0
H H98 2 0.4262 0.4290 0.6266 1.0
H H99 2 0.4285 0.4251 0.2092 1.0
H H100 2 0.4465 0.6196 0.0146 1.0
H H101 2 0.4531 0.7921 0.8133 1.0
H H102 2 0.4593 0.6887 0.6892 1.0
H H103 2 0.4601 0.8126 0.4161 1.0
H H104 2 0.4618 0.1506 0.0119 1.0
H H105 2 0.4659 0.0465 0.7367 1.0
H H106 2 0.4674 0.1129 0.8955 1.0
H H107 2 0.4701 0.9815 0.1937 1.0
H H108 2 0.4789 0.3361 0.5990 1.0
H H109 2 0.4841 0.7064 0.8807 1.0
H H110 2 0.4927 0.3827 0.7847 1.0
H H111 2 0.4965 0.4742 0.7209 1.0
C C112 2 0.0162 0.3780 0.6754 1.0
C C113 2 0.0299 0.9472 0.2482 1.0
C C114 2 0.0417 0.9247 0.8447 1.0
C C115 2 0.0437 0.3057 0.2492 1.0
C C116 2 0.0698 0.8403 0.7287 1.0
C C117 2 0.0906 0.2430 0.7659 1.0
C C118 2 0.0965 0.7848 0.5934 1.0
C C119 2 0.0967 0.2131 0.1119 1.0
C C120 2 0.0981 0.2940 0.6862 1.0
C C121 2 0.1069 0.8832 0.7725 1.0
C C122 2 0.1088 0.9742 0.1047 1.0
C C123 2 0.1096 0.9026 0.4751 1.0
C C124 2 0.1148 0.3370 0.4504 1.0
C C125 2 0.1303 0.6827 0.2777 1.0
C C126 2 0.1312 0.8210 0.6520 1.0
C C127 2 0.1355 0.7562 0.4558 1.0
C C128 2 0.1409 0.5400 0.2568 1.0
C C129 2 0.1520 0.4765 0.0593 1.0
C C130 2 0.1569 0.1122 0.2754 1.0
C C131 2 0.1578 0.7158 0.0422 1.0
C C132 2 0.1611 0.1653 0.7794 1.0
C C133 2 0.1683 0.4636 0.5277 1.0
C C134 2 0.1763 0.5791 0.9307 1.0
C C135 2 0.1779 0.2683 0.6196 1.0
C C136 2 0.1890 0.0944 0.5359 1.0
C C137 2 0.2041 0.8962 0.7455 1.0
C C138 2 0.2287 0.8347 0.6249 1.0
C C139 2 0.2353 0.3419 0.8165 1.0
C C140 2 0.2354 0.1343 0.7157 1.0
C C141 2 0.2434 0.1843 0.6360 1.0
C C142 2 0.2506 0.6227 0.8625 1.0
C C143 2 0.2603 0.6099 0.7830 1.0
C C144 2 0.2638 0.8697 0.6734 1.0
C C145 2 0.2677 0.2635 0.8674 1.0
C C146 2 0.2972 0.3736 0.7437 1.0
C C147 2 0.3087 0.4511 0.9612 1.0
C C148 2 0.3102 0.8178 0.9618 1.0
C C149 2 0.3141 0.6675 0.8781 1.0
C C150 2 0.3190 0.1413 0.5678 1.0
C C151 2 0.3315 0.3301 0.4540 1.0
C C152 2 0.3359 0.6373 0.7199 1.0
C C153 2 0.3456 0.0442 0.0387 1.0
C C154 2 0.3470 0.0949 0.4397 1.0
C C155 2 0.3494 0.8391 0.2250 1.0
C C156 2 0.3614 0.2427 0.2362 1.0
C C157 2 0.3632 0.2121 0.8420 1.0
C C158 2 0.3769 0.6253 0.0466 1.0
C C159 2 0.3814 0.5879 0.4057 1.0
C C160 2 0.3824 0.3892 0.2110 1.0
C C161 2 0.3908 0.1798 0.0148 1.0
C C162 2 0.3932 0.3235 0.7187 1.0
C C163 2 0.3936 0.1273 0.9021 1.0
C C164 2 0.3948 0.6885 0.8122 1.0
C C165 2 0.4043 0.8200 0.3901 1.0
C C166 2 0.4053 0.6738 0.7331 1.0
C C167 2 0.4268 0.2383 0.7647 1.0
C C168 2 0.4617 0.3678 0.6453 1.0
C C169 2 0.4666 0.5867 0.2643 1.0
C C170 2 0.4697 0.9554 0.2521 1.0
C C171 2 0.4755 0.7271 0.8230 1.0
N N172 2 0.0507 0.0153 0.1752 1.0
N N173 2 0.0764 0.6269 0.2619 1.0
N N174 2 0.1334 0.3941 0.8430 1.0
N N175 2 0.1463 0.8103 0.5073 1.0
N N176 2 0.1534 0.1125 0.8638 1.0
N N177 2 0.2255 0.5187 0.9953 1.0
N N178 2 0.2717 0.1391 0.5029 1.0
N N179 2 0.3457 0.6243 0.6359 1.0
N N180 2 0.3467 0.1327 0.9860 1.0
N N181 2 0.3674 0.8829 0.6450 1.0
N N182 2 0.4289 0.2974 0.2333 1.0
N N183 2 0.4456 0.6315 0.3333 1.0
O O184 2 0.0817 0.3678 0.9101 1.0
O O185 2 0.0856 0.1403 0.9193 1.0
O O186 2 0.1043 0.4630 0.7962 1.0
O O187 2 0.2157 0.0422 0.8747 1.0
O O188 2 0.2807 0.5953 0.6239 1.0
O O189 2 0.3978 0.9143 0.6892 1.0
O O190 2 0.4179 0.6420 0.5818 1.0
O O191 2 0.4179 0.8625 0.5798 1.0
]
|
[0.297,0.3,0.279,0.292,0.26,0.243,0.244,0.258,0.175,0.177,0.265,0.31,0.208,0.212,0.21,0.212,0.299,0.298,0.169,0.245,1.0,0.873,0.633,0.603,0.588,0.52,0.507,0.504,0.473,0.472,0.443,0.438,0.432,0.404,0.387,0.379,0.377,0.363,0.328,0.296]
|
COD
|
2016289
|
C16H23FN3O8P
|
data_[P2H46C32N6O16F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1918]
_cell_length_b [8.9400]
_cell_length_c [15.7920]
_cell_angle_alpha [103.8100]
_cell_angle_beta [94.0100]
_cell_angle_gamma [106.5100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH23C16N3O8F]
_chemical_formula_sum '[P2 H46 C32 N6 O16 F2]'
_cell_volume [934.9326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2662 0.1936 0.0362 1.0
H H1 2 0.0146 0.8097 0.9774 1.0
H H2 2 0.0362 0.9539 0.7973 1.0
H H3 2 0.0375 0.7722 0.7568 1.0
H H4 2 0.0891 0.7473 0.1152 1.0
H H5 2 0.1193 0.5302 0.1698 1.0
H H6 2 0.1227 0.9084 0.7074 1.0
H H7 2 0.1436 0.6189 0.0394 1.0
H H8 2 0.1440 0.1322 0.4627 1.0
H H9 2 0.1977 0.0720 0.3207 1.0
H H10 2 0.2225 0.4844 0.6950 1.0
H H11 2 0.2268 0.4373 0.8373 1.0
H H12 2 0.2606 0.4354 0.2667 1.0
H H13 2 0.2809 0.2130 0.2741 1.0
H H14 2 0.2826 0.4314 0.9150 1.0
H H15 2 0.3333 0.8148 0.5401 1.0
H H16 2 0.3377 0.5593 0.1458 1.0
H H17 2 0.3379 0.8807 0.0574 1.0
H H18 2 0.3718 0.0062 0.2004 1.0
H H19 2 0.4008 0.1993 0.7728 1.0
H H20 2 0.4138 0.9781 0.8261 1.0
H H21 2 0.4472 0.0674 0.6959 1.0
H H22 2 0.4620 0.7829 0.0731 1.0
H H23 2 0.4724 0.7387 0.8864 1.0
C C24 2 0.0220 0.8693 0.7426 1.0
C C25 2 0.1619 0.2801 0.6262 1.0
C C26 2 0.1791 0.2451 0.4678 1.0
C C27 2 0.1797 0.1717 0.3095 1.0
C C28 2 0.1929 0.6985 0.0978 1.0
C C29 2 0.1988 0.3492 0.5499 1.0
C C30 2 0.2395 0.6136 0.1649 1.0
C C31 2 0.2520 0.4592 0.3988 1.0
C C32 2 0.2532 0.5196 0.5611 1.0
C C33 2 0.2731 0.5120 0.3217 1.0
C C34 2 0.2754 0.5715 0.4809 1.0
C C35 2 0.3119 0.6753 0.3254 1.0
C C36 2 0.3169 0.7369 0.4851 1.0
C C37 2 0.3333 0.7841 0.4094 1.0
C C38 2 0.4616 0.9442 0.1794 1.0
C C39 2 0.4997 0.1452 0.7547 1.0
N N40 2 0.2068 0.2946 0.3946 1.0
N N41 2 0.3167 0.7330 0.2504 1.0
N N42 2 0.3726 0.8278 0.0918 1.0
O O43 2 0.0736 0.2222 0.0665 1.0
O O44 2 0.1125 0.1364 0.6209 1.0
O O45 2 0.1884 0.3915 0.7031 1.0
O O46 2 0.2384 0.0138 0.0053 1.0
O O47 2 0.2740 0.4995 0.8878 1.0
O O48 2 0.2789 0.6214 0.6357 1.0
O O49 2 0.3374 0.2848 0.9698 1.0
O O50 2 0.4173 0.2690 0.1240 1.0
F F51 2 0.3626 0.9432 0.4139 1.0
]
|
[0.461,0.58,0.235,0.259,0.438,0.336,0.84,0.287,0.503,0.307,0.556,0.934,0.85,0.906,0.361,0.851,0.569,0.167,0.569,0.566,1.0,0.943,0.86,0.858,0.704,0.691,0.59,0.506,0.476,0.457,0.441,0.402,0.398,0.398,0.378,0.353,0.351,0.35,0.35,0.347]
|
COD
|
2216062
|
C8H12AgI2N
|
data_[Ag8H96C64I16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2bc]
_cell_length_a [18.2050]
_cell_length_b [18.2050]
_cell_length_c [7.3710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [106]
_chemical_formula_structural [AgH12C8I2N]
_chemical_formula_sum '[Ag8 H96 C64 I16 N8]'
_cell_volume [2442.9117]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.4839 1.0
Ag Ag1 4 0.0000 0.5000 0.3979 1.0
H H2 8 0.0064 0.1854 0.2517 1.0
H H3 8 0.0065 0.2581 0.3666 1.0
H H4 8 0.0336 0.2521 0.9921 1.0
H H5 8 0.0355 0.3248 0.1060 1.0
H H6 8 0.0388 0.7174 0.0796 1.0
H H7 8 0.1092 0.7627 0.7835 1.0
H H8 8 0.1128 0.1190 0.2510 1.0
H H9 8 0.1265 0.3324 0.3332 1.0
H H10 8 0.1386 0.7547 0.3001 1.0
H H11 8 0.1436 0.6700 0.2632 1.0
H H12 8 0.1471 0.6998 0.4626 1.0
H H13 8 0.1757 0.2499 0.8655 1.0
C C14 8 0.0133 0.2772 0.0952 1.0
C C15 8 0.0282 0.2338 0.2626 1.0
C C16 8 0.1410 0.1605 0.2740 1.0
C C17 8 0.1496 0.2870 0.3227 1.0
C C18 8 0.1552 0.7847 0.7928 1.0
C C19 8 0.1606 0.7094 0.3389 1.0
C C20 8 0.2152 0.7414 0.8250 1.0
C C21 8 0.2178 0.2770 0.8414 1.0
I I22 8 0.0039 0.3809 0.6471 1.0
I I23 8 0.0560 0.1072 0.7336 1.0
N N24 8 0.1094 0.2267 0.2893 1.0
]
|
[0.223,0.223,0.44,0.607,0.607,0.261,0.261,0.108,0.108,0.29,0.364,0.364,0.521,0.723,0.242,0.242,0.351,0.351,0.453,0.453,1.0,0.916,0.8,0.781,0.739,0.731,0.678,0.667,0.645,0.595,0.567,0.55,0.427,0.392,0.38,0.376,0.373,0.362,0.355,0.345]
|
COD
|
2300450
|
OZn
|
data_[Zn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2493]
_cell_length_b [3.2493]
_cell_length_c [5.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn2 O2]'
_cell_volume [47.5984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.5000 1.0
O O1 2 0.3333 0.6667 0.8790 1.0
]
|
[0.755,0.699,0.403,0.629,0.996,0.768,0.353,0.528,0.383,0.855,0.738,0.904,0.806,-100,-100,-100,-100,-100,-100,-100,1.0,0.993,0.904,0.886,0.555,0.528,0.398,0.374,0.328,0.198,0.185,0.109,0.093,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2220358
|
C17H15Cl2N3O
|
data_[H60C68N12Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5630]
_cell_length_b [13.7933]
_cell_length_c [13.8900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17N3Cl2O]
_chemical_formula_sum '[H60 C68 N12 Cl8 O4]'
_cell_volume [1631.8579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0305 0.1037 0.6418 1.0
H H1 4 0.0453 0.5440 0.2237 1.0
H H2 4 0.0851 0.2317 0.5288 1.0
H H3 4 0.1264 0.0052 0.1329 1.0
H H4 4 0.1358 0.7042 0.3799 1.0
H H5 4 0.1602 0.1507 0.3793 1.0
H H6 4 0.1890 0.6438 0.0459 1.0
H H7 4 0.2745 0.6113 0.5512 1.0
H H8 4 0.3365 0.0904 0.7486 1.0
H H9 4 0.3827 0.1096 0.5649 1.0
H H10 4 0.3835 0.5032 0.3275 1.0
H H11 4 0.3897 0.0242 0.3472 1.0
H H12 4 0.4324 0.6069 0.2249 1.0
H H13 4 0.4583 0.1296 0.3820 1.0
H H14 4 0.4786 0.2305 0.1097 1.0
C C15 4 0.0439 0.0275 0.3513 1.0
C C16 4 0.0525 0.5602 0.9002 1.0
C C17 4 0.1264 0.2122 0.0746 1.0
C C18 4 0.1454 0.0704 0.1286 1.0
C C19 4 0.1662 0.0908 0.4125 1.0
C C20 4 0.1847 0.5844 0.0124 1.0
C C21 4 0.2414 0.6906 0.4167 1.0
C C22 4 0.2993 0.0662 0.5239 1.0
C C23 4 0.3094 0.5215 0.0746 1.0
C C24 4 0.3155 0.7255 0.3696 1.0
C C25 4 0.3250 0.6351 0.5195 1.0
C C26 4 0.4170 0.0802 0.3207 1.0
C C27 4 0.4245 0.0534 0.8129 1.0
C C28 4 0.4472 0.1516 0.9742 1.0
C C29 4 0.4563 0.5515 0.1940 1.0
C C30 4 0.4718 0.7068 0.4228 1.0
C C31 4 0.4825 0.6143 0.5762 1.0
N N32 4 0.0461 0.1286 0.0404 1.0
N N33 4 0.2672 0.2100 0.1768 1.0
N N34 4 0.2765 0.1168 0.2110 1.0
Cl Cl35 4 0.2097 0.7072 0.7382 1.0
Cl Cl36 4 0.2510 0.1268 0.9089 1.0
O O37 4 0.4776 0.5240 0.7200 1.0
]
|
[0.274,0.286,0.486,0.237,0.588,0.119,0.318,0.272,0.302,0.308,0.235,0.268,0.333,0.239,0.406,0.273,0.384,0.511,0.513,0.536,1.0,0.89,0.66,0.592,0.566,0.506,0.506,0.488,0.479,0.476,0.454,0.436,0.393,0.381,0.351,0.343,0.336,0.331,0.318,0.312]
|
COD
|
2211264
|
C30H26N4O6Zn
|
data_[Zn4H104C120N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [10.3578]
_cell_length_b [10.3578]
_cell_length_c [25.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [ZnH26C30(N2O3)2]
_chemical_formula_sum '[Zn4 H104 C120 N16 O24]'
_cell_volume [2751.9424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2182 0.7818 0.7500 1.0
H H1 8 0.0018 0.5892 0.6589 1.0
H H2 8 0.0024 0.2603 0.6308 1.0
H H3 8 0.0044 0.8603 0.9750 1.0
H H4 8 0.0055 0.3827 0.7452 1.0
H H5 8 0.0163 0.8429 0.3352 1.0
H H6 8 0.0263 0.6463 0.5705 1.0
H H7 8 0.0571 0.1677 0.3892 1.0
H H8 8 0.0644 0.1406 0.2547 1.0
H H9 8 0.0655 0.0982 0.6940 1.0
H H10 8 0.0693 0.7918 0.5047 1.0
H H11 8 0.0848 0.1608 0.9148 1.0
H H12 8 0.0919 0.2167 0.3063 1.0
H H13 8 0.1674 0.7142 0.1877 1.0
C C14 8 0.0264 0.8592 0.8970 1.0
C C15 8 0.0355 0.2270 0.8442 1.0
C C16 8 0.0465 0.3517 0.5378 1.0
C C17 8 0.0510 0.3285 0.8093 1.0
C C18 8 0.0533 0.6583 0.6690 1.0
C C19 8 0.0548 0.1396 0.2919 1.0
C C20 8 0.0567 0.7282 0.5789 1.0
C C21 8 0.0632 0.8770 0.9484 1.0
C C22 8 0.0664 0.6293 0.0727 1.0
C C23 8 0.0673 0.6883 0.1212 1.0
C C24 8 0.0765 0.7605 0.6314 1.0
C C25 8 0.0812 0.8155 0.5393 1.0
C C26 8 0.0959 0.2292 0.8917 1.0
C C27 8 0.1136 0.8812 0.8571 1.0
C C28 8 0.1684 0.6729 0.1555 1.0
N N29 8 0.0480 0.4253 0.4952 1.0
N N30 8 0.0997 0.6578 0.7154 1.0
O O31 8 0.0114 0.6807 0.2631 1.0
O O32 8 0.0801 0.8661 0.8050 1.0
O O33 8 0.1318 0.2681 0.5493 1.0
]
|
[0.194,0.155,0.102,0.149,0.312,0.289,0.312,0.242,0.312,0.242,0.226,0.226,0.214,0.294,0.288,0.216,0.288,0.213,0.475,0.5,1.0,0.859,0.804,0.679,0.646,0.631,0.605,0.604,0.588,0.561,0.521,0.503,0.431,0.414,0.407,0.395,0.392,0.391,0.383,0.382]
|
COD
|
2234306
|
C12H15Li3N6O11
|
data_[Li6H30C24N12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2150]
_cell_length_b [7.3356]
_cell_length_c [24.0010]
_cell_angle_alpha [97.6200]
_cell_angle_beta [90.6200]
_cell_angle_gamma [95.7700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3H15C12N6O11]
_chemical_formula_sum '[Li6 H30 C24 N12 O22]'
_cell_volume [905.1716]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0824 0.0999 0.4223 1.0
Li Li1 2 0.0899 0.1703 0.0796 1.0
Li Li2 2 0.2897 0.3105 0.7752 1.0
H H3 2 0.0230 0.4760 0.8499 1.0
H H4 2 0.0660 0.2210 0.2800 1.0
H H5 2 0.0880 0.6010 0.6395 1.0
H H6 2 0.1120 0.5590 0.1950 1.0
H H7 2 0.1240 0.1020 0.2283 1.0
H H8 2 0.1380 0.0290 0.2830 1.0
H H9 2 0.1480 0.5260 0.6856 1.0
H H10 2 0.1732 0.6362 0.0342 1.0
H H11 2 0.1787 0.5962 0.4605 1.0
H H12 2 0.3370 0.7524 0.1241 1.0
H H13 2 0.3468 0.6225 0.3719 1.0
H H14 2 0.4490 0.4040 0.2300 1.0
H H15 2 0.4490 0.4260 0.1700 1.0
H H16 2 0.4510 0.1880 0.3107 1.0
H H17 2 0.4970 0.1040 0.2505 1.0
C C18 2 0.2119 0.1750 0.6529 1.0
C C19 2 0.2124 0.0301 0.8473 1.0
C C20 2 0.3319 0.7071 0.0395 1.0
C C21 2 0.3340 0.2084 0.5979 1.0
C C22 2 0.3359 0.1159 0.9036 1.0
C C23 2 0.3368 0.6633 0.4563 1.0
C C24 2 0.3945 0.6834 0.9336 1.0
C C25 2 0.4028 0.7428 0.5631 1.0
C C26 2 0.4272 0.7763 0.0922 1.0
C C27 2 0.4332 0.6814 0.4045 1.0
C C28 2 0.4807 0.7464 0.9945 1.0
C C29 2 0.4859 0.7499 0.5027 1.0
N N30 2 0.1607 0.1293 0.2649 1.0
N N31 2 0.2001 0.0791 0.9484 1.0
N N32 2 0.2007 0.1263 0.5520 1.0
N N33 2 0.2885 0.1511 0.5015 1.0
N N34 2 0.2899 0.1517 0.9998 1.0
N N35 2 0.4289 0.1897 0.2744 1.0
O O36 2 0.0129 0.4053 0.8199 1.0
O O37 2 0.0140 0.9210 0.8484 1.0
O O38 2 0.0258 0.0521 0.6502 1.0
O O39 2 0.0505 0.5910 0.6728 1.0
O O40 2 0.1624 0.6266 0.9250 1.0
O O41 2 0.1688 0.6942 0.5697 1.0
O O42 2 0.3003 0.2761 0.6957 1.0
O O43 2 0.3182 0.0796 0.8042 1.0
O O44 2 0.4264 0.2113 0.3992 1.0
O O45 2 0.4341 0.3042 0.1020 1.0
O O46 2 0.4489 0.4788 0.2078 1.0
]
|
[0.318,0.32,0.654,0.459,0.285,0.275,0.427,0.222,0.465,0.273,0.371,0.594,0.397,0.242,0.512,0.339,0.468,0.575,0.297,0.473,1.0,0.755,0.185,0.176,0.17,0.142,0.126,0.111,0.111,0.098,0.097,0.092,0.083,0.077,0.077,0.075,0.075,0.073,0.071,0.069]
|
COD
|
2220258
|
C12H12Cl2O2
|
data_[H48C48Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9310]
_cell_length_b [12.4780]
_cell_length_c [7.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6ClO]
_chemical_formula_sum '[H48 C48 Cl8 O8]'
_cell_volume [1178.4087]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0124 0.1865 0.4402 1.0
H H1 4 0.0407 0.2066 0.6519 1.0
H H2 4 0.0921 0.5369 0.4005 1.0
H H3 4 0.0934 0.1116 0.5648 1.0
H H4 4 0.2012 0.6975 0.4416 1.0
H H5 4 0.2343 0.0834 0.9069 1.0
H H6 4 0.2883 0.0533 0.2884 1.0
H H7 4 0.3489 0.1252 0.1696 1.0
H H8 4 0.3816 0.1197 0.7244 1.0
H H9 4 0.3843 0.7377 0.9315 1.0
H H10 4 0.4427 0.2399 0.4196 1.0
H H11 4 0.4911 0.5198 0.1865 1.0
C C12 4 0.0677 0.1837 0.5466 1.0
C C13 4 0.1555 0.2440 0.0198 1.0
C C14 4 0.1568 0.5442 0.4929 1.0
C C15 4 0.2125 0.0633 0.0214 1.0
C C16 4 0.2291 0.6256 0.4281 1.0
C C17 4 0.3092 0.0593 0.1704 1.0
C C18 4 0.3410 0.6215 0.5296 1.0
C C19 4 0.3780 0.5349 0.6436 1.0
C C20 4 0.4092 0.7052 0.5078 1.0
C C21 4 0.4511 0.1200 0.7871 1.0
C C22 4 0.4832 0.5365 0.7357 1.0
C C23 4 0.4877 0.2044 0.9027 1.0
Cl Cl24 4 0.1246 0.5922 0.7039 1.0
Cl Cl25 4 0.2232 0.5996 0.1847 1.0
O O26 4 0.1353 0.1411 0.0577 1.0
O O27 4 0.2330 0.2282 0.4683 1.0
]
|
[0.601,0.41,0.762,0.185,0.362,0.57,0.273,0.483,0.348,0.572,0.901,0.296,0.311,0.365,0.98,0.44,0.463,0.583,0.222,0.395,1.0,0.969,0.675,0.591,0.54,0.527,0.498,0.494,0.493,0.488,0.467,0.448,0.438,0.434,0.409,0.396,0.392,0.391,0.379,0.364]
|
COD
|
2221798
|
C24H24ClMoNO3Sn
|
data_[Sn2Mo2H48C48N2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8096]
_cell_length_b [9.3458]
_cell_length_c [16.1258]
_cell_angle_alpha [89.3920]
_cell_angle_beta [85.2690]
_cell_angle_gamma [63.8560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnMoH24C24NClO3]
_chemical_formula_sum '[Sn2 Mo2 H48 C48 N2 Cl2 O6]'
_cell_volume [1187.2937]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3304 0.0495 0.2677 1.0
Mo Mo1 2 0.4126 0.2716 0.3375 1.0
H H2 2 0.0046 0.2824 0.5360 1.0
H H3 2 0.0350 0.2008 0.8641 1.0
H H4 2 0.0534 0.9084 0.1023 1.0
H H5 2 0.0572 0.9272 0.2523 1.0
H H6 2 0.0730 0.1215 0.9531 1.0
H H7 2 0.0730 0.2068 0.6711 1.0
H H8 2 0.1352 0.4767 0.9364 1.0
H H9 2 0.1374 0.7884 0.9346 1.0
H H10 2 0.1458 0.6026 0.2119 1.0
H H11 2 0.1492 0.4872 0.7914 1.0
H H12 2 0.1862 0.7855 0.5240 1.0
H H13 2 0.1981 0.4516 0.1502 1.0
H H14 2 0.2470 0.8602 0.7514 1.0
H H15 2 0.2707 0.8117 0.9879 1.0
H H16 2 0.3156 0.6928 0.1286 1.0
H H17 2 0.3156 0.9217 0.4483 1.0
H H18 2 0.3187 0.6421 0.9448 1.0
H H19 2 0.3210 0.2541 0.0005 1.0
H H20 2 0.3222 0.6263 0.6538 1.0
H H21 2 0.3592 0.2747 0.7107 1.0
H H22 2 0.3907 0.5895 0.3132 1.0
H H23 2 0.3913 0.5344 0.0711 1.0
H H24 2 0.4655 0.9574 0.0791 1.0
H H25 2 0.4862 0.7953 0.8428 1.0
C C26 2 0.0072 0.8185 0.3532 1.0
C C27 2 0.0137 0.8306 0.0863 1.0
C C28 2 0.0465 0.7748 0.4333 1.0
C C29 2 0.0839 0.8991 0.3078 1.0
C C30 2 0.1599 0.8141 0.4684 1.0
C C31 2 0.1626 0.3482 0.3596 1.0
C C32 2 0.2002 0.9399 0.3427 1.0
C C33 2 0.2193 0.3896 0.9037 1.0
C C34 2 0.2265 0.7370 0.9725 1.0
C C35 2 0.2282 0.3965 0.8176 1.0
C C36 2 0.2367 0.8958 0.4232 1.0
C C37 2 0.2387 0.5246 0.1738 1.0
C C38 2 0.2877 0.6119 0.1037 1.0
C C39 2 0.3298 0.2593 0.9416 1.0
C C40 2 0.3483 0.7632 0.7495 1.0
C C41 2 0.3534 0.2702 0.7697 1.0
C C42 2 0.3772 0.3508 0.4551 1.0
C C43 2 0.3894 0.6330 0.6953 1.0
C C44 2 0.3917 0.4308 0.2209 1.0
C C45 2 0.4495 0.4876 0.2861 1.0
C C46 2 0.4566 0.1328 0.8939 1.0
C C47 2 0.4662 0.9349 0.6085 1.0
C C48 2 0.4703 0.1368 0.8078 1.0
C C49 2 0.4815 0.7269 0.8010 1.0
N N50 2 0.1559 0.6906 0.0473 1.0
Cl Cl51 2 0.1332 0.1763 0.1662 1.0
O O52 2 0.0180 0.4017 0.3714 1.0
O O53 2 0.3567 0.3979 0.5227 1.0
O O54 2 0.3862 0.0542 0.5785 1.0
]
|
[0.144,0.211,0.359,0.167,0.376,0.369,0.182,0.261,0.167,0.247,0.535,0.269,0.469,0.407,0.507,0.415,0.437,0.219,0.122,0.406,1.0,0.794,0.776,0.701,0.69,0.687,0.658,0.633,0.621,0.574,0.564,0.558,0.546,0.54,0.528,0.527,0.527,0.521,0.509,0.501]
|
COD
|
4028457
|
C13H9PS
|
data_[P4H36C52S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9362]
_cell_length_b [7.6173]
_cell_length_c [23.4584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH9C13S]
_chemical_formula_sum '[P4 H36 C52 S4]'
_cell_volume [1060.7376]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0171 0.7301 0.2455 0.24
P P1 4 0.0576 0.7377 0.2812 0.76
H H2 4 0.0082 0.1765 0.4830 1.0
H H3 4 0.0622 0.7928 0.4036 1.0
H H4 4 0.0700 0.4801 0.6356 1.0
H H5 4 0.1388 0.2772 0.3202 1.0
H H6 4 0.1619 0.2721 0.9746 1.0
H H7 4 0.1640 0.9275 0.5523 1.0
H H8 4 0.1721 0.4508 0.5409 1.0
H H9 4 0.2319 0.9958 0.6458 1.0
H H10 4 0.2329 0.2956 0.4173 1.0
C C11 4 0.0348 0.6716 0.0559 1.0
C C12 4 0.0393 0.2297 0.3480 1.0
C C13 4 0.0573 0.8951 0.5806 1.0
C C14 4 0.0666 0.3888 0.8244 1.0
C C15 4 0.0972 0.2394 0.4060 1.0
C C16 4 0.0978 0.9365 0.6349 1.0
C C17 4 0.1388 0.3047 0.9359 1.0
C C18 4 0.1556 0.6538 0.1691 1.0
C C19 4 0.1999 0.7365 0.3940 1.0
C C20 4 0.2052 0.4208 0.6257 1.0
C C21 4 0.2182 0.6493 0.2298 0.76
C C22 4 0.2324 0.5938 0.0700 1.0
C C23 4 0.2499 0.6914 0.3380 1.0
C C24 4 0.2370 0.3430 0.7655 0.24
S S25 4 0.0205 0.4388 0.7503 0.76
S S26 4 0.0507 0.4374 0.7148 0.24
]
|
[0.263,0.263,0.263,0.263,0.312,0.312,0.312,0.312,0.312,0.312,0.312,0.215,0.215,0.215,0.253,0.215,0.215,0.215,0.215,0.321,1.0,1.0,0.863,0.863,0.707,0.704,0.664,0.661,0.61,0.573,0.573,0.35,0.349,0.349,0.319,0.302,0.302,0.301,0.301,0.285]
|
COD
|
2208238
|
C19H24N4O3S
|
data_[H48C38S2N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8197]
_cell_length_b [10.3870]
_cell_length_c [12.9400]
_cell_angle_alpha [87.5470]
_cell_angle_beta [74.6450]
_cell_angle_gamma [83.1770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C19SN4O3]
_chemical_formula_sum '[H48 C38 S2 N8 O6]'
_cell_volume [1006.2623]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0252 0.0982 0.8086 1.0
H H1 2 0.0612 0.5695 0.9022 1.0
H H2 2 0.0904 0.8587 0.6332 1.0
H H3 2 0.1101 0.5357 0.7319 1.0
H H4 2 0.1218 0.9241 0.4572 1.0
H H5 2 0.1597 0.1624 0.6466 1.0
H H6 2 0.1679 0.8623 0.8847 1.0
H H7 2 0.2004 0.7725 0.3231 1.0
H H8 2 0.2190 0.3525 0.4331 1.0
H H9 2 0.2379 0.0049 0.1963 1.0
H H10 2 0.2467 0.1956 0.7370 1.0
H H11 2 0.2559 0.5585 0.3614 1.0
H H12 2 0.2839 0.0272 0.9152 1.0
H H13 2 0.3102 0.1546 0.3013 1.0
H H14 2 0.3398 0.2770 0.5001 1.0
H H15 2 0.3572 0.4251 0.8924 1.0
H H16 2 0.3627 0.9635 0.6297 1.0
H H17 2 0.4143 0.3859 0.4187 1.0
H H18 2 0.4219 0.3397 0.2249 1.0
H H19 2 0.4402 0.0907 0.5782 1.0
H H20 2 0.4420 0.6335 0.1349 1.0
H H21 2 0.4451 0.3552 0.7829 1.0
H H22 2 0.4565 0.3832 0.0463 1.0
H H23 2 0.4680 0.0405 0.6893 1.0
C C24 2 0.1094 0.7139 0.9750 1.0
C C25 2 0.1236 0.7974 0.5792 1.0
C C26 2 0.1283 0.6219 0.7152 1.0
C C27 2 0.1419 0.8366 0.4740 1.0
C C28 2 0.1542 0.6670 0.6051 1.0
C C29 2 0.1903 0.7458 0.3938 1.0
C C30 2 0.2088 0.5772 0.5212 1.0
C C31 2 0.2197 0.1250 0.6994 1.0
C C32 2 0.2233 0.6185 0.4165 1.0
C C33 2 0.2587 0.0110 0.9886 1.0
C C34 2 0.2815 0.0809 0.1653 1.0
C C35 2 0.3019 0.1040 0.0576 1.0
C C36 2 0.3101 0.3596 0.4691 1.0
C C37 2 0.3255 0.1703 0.2283 1.0
C C38 2 0.3693 0.2183 0.0123 1.0
C C39 2 0.3872 0.0482 0.6444 1.0
C C40 2 0.3912 0.2808 0.1826 1.0
C C41 2 0.4128 0.3067 0.0761 1.0
C C42 2 0.4418 0.3553 0.8576 1.0
S S43 2 0.0721 0.6472 0.0975 1.0
N N44 2 0.0940 0.6462 0.8914 1.0
N N45 2 0.1300 0.6982 0.7897 1.0
N N46 2 0.1569 0.8332 0.9491 1.0
N N47 2 0.1884 0.9097 0.0257 1.0
O O48 2 0.1078 0.0508 0.7712 1.0
O O49 2 0.2463 0.4535 0.5517 1.0
O O50 2 0.3900 0.2348 0.9059 1.0
]
|
[0.291,0.27,0.283,0.276,0.319,0.255,0.158,0.255,0.273,0.54,0.309,0.584,0.296,0.298,0.304,0.264,0.288,0.598,0.124,0.493,1.0,0.561,0.453,0.38,0.347,0.266,0.189,0.167,0.161,0.159,0.148,0.134,0.128,0.124,0.123,0.118,0.117,0.114,0.108,0.105]
|
COD
|
2236384
|
C21H20BrClN4O4S2
|
data_[H80C84S8Br4N16Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0311]
_cell_length_b [17.3096]
_cell_length_c [16.8979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5645]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C21S2BrN4ClO4]
_chemical_formula_sum '[H80 C84 S8 Br4 N16 Cl4 O16]'
_cell_volume [2416.1576]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0012 0.6940 0.6716 1.0
H H1 4 0.0061 0.5803 0.5531 1.0
H H2 4 0.0190 0.0769 0.7366 1.0
H H3 4 0.0397 0.6796 0.9066 1.0
H H4 4 0.0583 0.7114 0.3215 1.0
H H5 4 0.0809 0.2005 0.2875 1.0
H H6 4 0.1105 0.1246 0.6514 1.0
H H7 4 0.1217 0.5708 0.8729 1.0
H H8 4 0.1267 0.6717 0.5125 1.0
H H9 4 0.1519 0.7482 0.7343 1.0
H H10 4 0.1999 0.5513 0.1105 1.0
H H11 4 0.2386 0.0083 0.8748 1.0
H H12 4 0.2722 0.5809 0.3845 1.0
H H13 4 0.3269 0.6301 0.0636 1.0
H H14 4 0.3467 0.2314 0.3124 1.0
H H15 4 0.3988 0.0474 0.4773 1.0
H H16 4 0.4100 0.5226 0.4083 1.0
H H17 4 0.4371 0.0903 0.7810 1.0
H H18 4 0.4414 0.5012 0.7611 1.0
H H19 4 0.4815 0.6341 0.3779 1.0
C C20 4 0.0169 0.2387 0.2379 1.0
C C21 4 0.0347 0.1560 0.6557 1.0
C C22 4 0.0558 0.6067 0.8206 1.0
C C23 4 0.0745 0.7154 0.7354 1.0
C C24 4 0.1181 0.5824 0.5860 1.0
C C25 4 0.1901 0.6366 0.5617 1.0
C C26 4 0.2142 0.5318 0.6593 1.0
C C27 4 0.2811 0.5846 0.1548 1.0
C C28 4 0.2957 0.5324 0.3673 1.0
C C29 4 0.3221 0.6462 0.8584 1.0
C C30 4 0.3252 0.5856 0.2487 1.0
C C31 4 0.3550 0.6383 0.6103 1.0
C C32 4 0.3563 0.6323 0.1266 1.0
C C33 4 0.3572 0.1331 0.5384 1.0
C C34 4 0.3784 0.5349 0.7101 1.0
C C35 4 0.4357 0.1898 0.6073 1.0
C C36 4 0.4474 0.6344 0.3139 1.0
C C37 4 0.4502 0.0853 0.5245 1.0
C C38 4 0.4507 0.5882 0.6854 1.0
C C39 4 0.4756 0.6839 0.1908 1.0
C C40 4 0.4800 0.1841 0.2153 1.0
S S41 4 0.3225 0.2453 0.1277 1.0
S S42 4 0.4484 0.7031 0.5741 1.0
Br Br43 4 0.1294 0.1210 0.4645 1.0
N N44 4 0.1596 0.6531 0.8042 1.0
N N45 4 0.3905 0.5900 0.9253 1.0
N N46 4 0.4043 0.6964 0.8399 1.0
N N47 4 0.4497 0.2344 0.3402 1.0
Cl Cl48 4 0.1258 0.0383 0.1889 1.0
O O49 4 0.1215 0.2151 0.7257 1.0
O O50 4 0.2462 0.5353 0.2706 1.0
O O51 4 0.3199 0.7424 0.4913 1.0
O O52 4 0.4346 0.1610 0.9310 1.0
]
|
[0.293,0.209,0.307,0.358,0.302,0.245,0.362,0.239,0.303,0.246,0.399,0.475,0.244,0.345,0.295,0.509,0.622,0.462,0.308,0.457,1.0,0.889,0.453,0.448,0.441,0.431,0.427,0.42,0.416,0.415,0.409,0.384,0.38,0.379,0.379,0.376,0.35,0.349,0.345,0.312]
|
COD
|
2226934
|
C17H24BF4N3PtS2
|
data_[B4H96Pt4C68S8N12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5163]
_cell_length_b [13.2441]
_cell_length_c [17.1372]
_cell_angle_alpha [106.7760]
_cell_angle_beta [106.6900]
_cell_angle_gamma [97.0500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH24PtC17S2N3F4]
_chemical_formula_sum '[B4 H96 Pt4 C68 S8 N12 F16]'
_cell_volume [2133.2632]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.1732 0.8015 0.8797 1.0
B B1 2 0.4768 0.3997 0.6943 1.0
H H2 2 0.0027 0.1334 0.0107 1.0
H H3 2 0.0067 0.3227 0.7834 1.0
H H4 2 0.0088 0.5708 0.7613 1.0
H H5 2 0.0320 0.7996 0.2812 1.0
H H6 2 0.0502 0.3531 0.0427 1.0
H H7 2 0.0615 0.9756 0.2329 1.0
H H8 2 0.0616 0.0469 0.7326 1.0
H H9 2 0.0804 0.5338 0.0841 1.0
H H10 2 0.0827 0.0007 0.8109 1.0
H H11 2 0.0982 0.0963 0.1370 1.0
H H12 2 0.0987 0.7524 0.0761 1.0
H H13 2 0.1093 0.4646 0.6710 1.0
H H14 2 0.1095 0.1942 0.3274 1.0
H H15 2 0.1165 0.1559 0.6044 1.0
H H16 2 0.1186 0.2721 0.7485 1.0
H H17 2 0.1200 0.8294 0.6908 1.0
H H18 2 0.1228 0.1088 0.5088 1.0
H H19 2 0.1421 0.8754 0.1399 1.0
H H20 2 0.1487 0.7792 0.1788 1.0
H H21 2 0.1935 0.3957 0.5724 1.0
H H22 2 0.2068 0.5285 0.1615 1.0
H H23 2 0.2083 0.3587 0.0888 1.0
H H24 2 0.2245 0.4373 0.2945 1.0
H H25 2 0.2522 0.6496 0.6827 1.0
H H26 2 0.2550 0.7516 0.3741 1.0
H H27 2 0.2594 0.1726 0.5888 1.0
H H28 2 0.2701 0.3046 0.4617 1.0
H H29 2 0.3084 0.5699 0.6176 1.0
H H30 2 0.3169 0.2259 0.7750 1.0
H H31 2 0.3271 0.0915 0.1794 1.0
H H32 2 0.3297 0.9093 0.7131 1.0
H H33 2 0.3331 0.8748 0.3254 1.0
H H34 2 0.3508 0.6386 0.9267 1.0
H H35 2 0.3520 0.5538 0.4315 1.0
H H36 2 0.3546 0.8697 0.1076 1.0
H H37 2 0.4124 0.7756 0.4324 1.0
H H38 2 0.4126 0.6665 0.7002 1.0
H H39 2 0.4390 0.2503 0.3507 1.0
H H40 2 0.4430 0.5916 0.8714 1.0
H H41 2 0.4480 0.8490 0.7428 1.0
H H42 2 0.4555 0.8925 0.0069 1.0
H H43 2 0.4565 0.2017 0.4275 1.0
H H44 2 0.4570 0.1240 0.0955 1.0
H H45 2 0.4625 0.9317 0.4127 1.0
H H46 2 0.4646 0.9269 0.6886 1.0
H H47 2 0.4724 0.8123 0.2188 1.0
H H48 2 0.4819 0.5985 0.9704 1.0
H H49 2 0.4923 0.3299 0.4492 1.0
Pt Pt50 2 0.0993 0.2045 0.8712 1.0
Pt Pt51 2 0.3094 0.7451 0.5830 1.0
C C52 2 0.0069 0.6662 0.4960 1.0
C C53 2 0.0144 0.4619 0.6503 1.0
C C54 2 0.0375 0.0487 0.7840 1.0
C C55 2 0.0404 0.2568 0.7668 1.0
C C56 2 0.0443 0.4750 0.2960 1.0
C C57 2 0.0552 0.7838 0.6366 1.0
C C58 2 0.0634 0.6042 0.4324 1.0
C C59 2 0.0807 0.2298 0.3738 1.0
C C60 2 0.0961 0.1305 0.0282 1.0
C C61 2 0.0985 0.8014 0.1312 1.0
C C62 2 0.1301 0.3490 0.5182 1.0
C C63 2 0.1443 0.3894 0.0524 1.0
C C64 2 0.1521 0.1089 0.1033 1.0
C C65 2 0.1672 0.5098 0.0979 1.0
C C66 2 0.1708 0.1231 0.5704 1.0
C C67 2 0.1754 0.2958 0.4526 1.0
C C68 2 0.1817 0.4811 0.3288 1.0
C C69 2 0.2420 0.4530 0.9677 1.0
C C70 2 0.2569 0.5500 0.4104 1.0
C C71 2 0.2604 0.9380 0.5069 1.0
C C72 2 0.2862 0.1062 0.1279 1.0
C C73 2 0.2987 0.1440 0.0021 1.0
C C74 2 0.3224 0.6446 0.6553 1.0
C C75 2 0.3322 0.8081 0.4198 1.0
C C76 2 0.3629 0.1245 0.0784 1.0
C C77 2 0.3634 0.8998 0.3895 1.0
C C78 2 0.3637 0.2017 0.8200 1.0
C C79 2 0.3719 0.1564 0.9416 1.0
C C80 2 0.3998 0.8745 0.6968 1.0
C C81 2 0.4065 0.5852 0.9167 1.0
C C82 2 0.4419 0.8549 0.1115 1.0
C C83 2 0.4890 0.1794 0.8234 1.0
C C84 2 0.4940 0.2598 0.4102 1.0
C C85 2 0.4992 0.1323 0.9481 1.0
S S86 2 0.1958 0.9979 0.5871 1.0
S S87 2 0.2716 0.9983 0.4294 1.0
S S88 2 0.2847 0.5723 0.0571 1.0
S S89 2 0.3031 0.4512 0.8832 1.0
N N90 2 0.0994 0.7342 0.5723 1.0
N N91 2 0.1667 0.3710 0.9677 1.0
N N92 2 0.1697 0.1473 0.9797 1.0
N N93 2 0.2010 0.6126 0.4621 1.0
N N94 2 0.2969 0.8489 0.4992 1.0
N N95 2 0.3050 0.1905 0.8780 1.0
F F96 2 0.0553 0.7958 0.8154 1.0
F F97 2 0.1472 0.7144 0.9081 1.0
F F98 2 0.1959 0.8914 0.9495 1.0
F F99 2 0.2808 0.7972 0.8525 1.0
F F100 2 0.3580 0.3890 0.7105 1.0
F F101 2 0.4376 0.5006 0.2484 1.0
F F102 2 0.4524 0.6785 0.2897 1.0
F F103 2 0.4545 0.3968 0.6108 1.0
]
|
[0.254,0.183,0.172,0.198,0.126,0.226,0.432,0.412,0.256,0.349,0.241,0.136,0.413,0.285,0.213,0.23,0.44,0.463,0.424,0.43,1.0,0.895,0.835,0.808,0.77,0.732,0.732,0.72,0.718,0.7,0.682,0.682,0.673,0.648,0.639,0.623,0.623,0.621,0.607,0.597]
|
COD
|
2220896
|
C14H9Cl3N2OS
|
data_[H18C28S2N4Cl6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9674]
_cell_length_b [9.6577]
_cell_length_c [13.9585]
_cell_angle_alpha [92.9190]
_cell_angle_beta [98.0050]
_cell_angle_gamma [101.3300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C14SN2Cl3O]
_chemical_formula_sum '[H18 C28 S2 N4 Cl6 O2]'
_cell_volume [778.5416]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1005 0.0731 0.1105 1.0
H H1 2 0.1300 0.0990 0.4482 1.0
H H2 2 0.1311 0.8405 0.3757 1.0
H H3 2 0.1471 0.5253 0.1106 1.0
H H4 2 0.1616 0.1917 0.7599 1.0
H H5 2 0.2838 0.1192 0.2723 1.0
H H6 2 0.3614 0.6870 0.8331 1.0
H H7 2 0.4411 0.5594 0.2459 1.0
H H8 2 0.4880 0.6440 0.4369 1.0
C C9 2 0.0327 0.3375 0.8353 1.0
C C10 2 0.0402 0.2425 0.7581 1.0
C C11 2 0.0461 0.1319 0.1548 1.0
C C12 2 0.0792 0.2502 0.3154 1.0
C C13 2 0.1140 0.6934 0.7171 1.0
C C14 2 0.1340 0.7768 0.3220 1.0
C C15 2 0.1437 0.8095 0.8748 1.0
C C16 2 0.1444 0.5887 0.1645 1.0
C C17 2 0.1559 0.1607 0.2507 1.0
C C18 2 0.2121 0.2889 0.4157 1.0
C C19 2 0.2283 0.7239 0.8119 1.0
C C20 2 0.3125 0.7026 0.3231 1.0
C C21 2 0.3185 0.6092 0.2447 1.0
C C22 2 0.3641 0.1670 0.5575 1.0
S S23 2 0.3251 0.0138 0.6106 1.0
N N24 2 0.2256 0.1735 0.4689 1.0
N N25 2 0.4835 0.7143 0.4079 1.0
Cl Cl26 2 0.2195 0.5885 0.6370 1.0
Cl Cl27 2 0.2562 0.3666 0.9345 1.0
Cl Cl28 2 0.2824 0.8427 0.9947 1.0
O O29 2 0.3051 0.4105 0.4458 1.0
]
|
[0.343,0.543,0.249,0.495,0.35,0.491,0.286,0.316,0.253,0.267,0.336,0.52,0.219,0.209,0.263,0.205,0.567,0.859,0.436,0.445,1.0,0.945,0.874,0.789,0.733,0.682,0.653,0.606,0.571,0.567,0.504,0.478,0.475,0.453,0.447,0.447,0.434,0.408,0.401,0.382]
|
COD
|
2019065
|
C12H22N4O9P2S
|
data_[P4H44C24S2N8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8778]
_cell_length_b [11.2134]
_cell_length_c [11.7613]
_cell_angle_alpha [69.3680]
_cell_angle_beta [73.8930]
_cell_angle_gamma [89.0700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H22C12SN4O9]
_chemical_formula_sum '[P4 H44 C24 S2 N8 O18]'
_cell_volume [930.3051]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0726 0.1225 0.7270 1.0
P P1 2 0.2388 0.8000 0.1260 1.0
H H2 2 0.0096 0.6108 0.6621 1.0
H H3 2 0.0457 0.4957 0.6149 1.0
H H4 2 0.0621 0.8699 0.5243 1.0
H H5 2 0.0772 0.4771 0.8568 1.0
H H6 2 0.0838 0.6365 0.5165 1.0
H H7 2 0.0951 0.9467 0.5882 1.0
H H8 2 0.1140 0.3637 0.8074 1.0
H H9 2 0.1380 0.7834 0.8445 1.0
H H10 2 0.1427 0.7762 0.7276 1.0
H H11 2 0.1553 0.9009 0.9775 1.0
H H12 2 0.2290 0.5833 0.9339 1.0
H H13 2 0.2349 0.1836 0.9230 1.0
H H14 2 0.2735 0.5686 0.0530 1.0
H H15 2 0.3055 0.1657 0.3421 1.0
H H16 2 0.3162 0.0805 0.0959 1.0
H H17 2 0.3196 0.7929 0.3935 1.0
H H18 2 0.3264 0.0505 0.2947 1.0
H H19 2 0.4216 0.1042 0.6073 1.0
H H20 2 0.4247 0.0869 0.7453 1.0
H H21 2 0.4372 0.7054 0.3317 1.0
H H22 2 0.4766 0.5270 0.2200 1.0
H H23 2 0.4907 0.1472 0.2598 1.0
C C24 2 0.0860 0.5818 0.5998 1.0
C C25 2 0.1683 0.4247 0.8313 1.0
C C26 2 0.2335 0.3532 0.9420 1.0
C C27 2 0.2538 0.2258 0.9745 1.0
C C28 2 0.2651 0.4125 0.0249 1.0
C C29 2 0.2706 0.5854 0.6088 1.0
C C30 2 0.3217 0.2184 0.1568 1.0
C C31 2 0.3648 0.1384 0.2736 1.0
C C32 2 0.4176 0.6555 0.5193 1.0
C C33 2 0.4183 0.1488 0.6650 1.0
C C34 2 0.4287 0.7511 0.3891 1.0
C C35 2 0.4783 0.5184 0.7135 1.0
S S36 2 0.3977 0.3781 0.4261 1.0
N N37 2 0.2547 0.5357 0.0012 1.0
N N38 2 0.3001 0.1603 0.0786 1.0
N N39 2 0.3059 0.3422 0.1323 1.0
N N40 2 0.3092 0.5082 0.7186 1.0
O O41 2 0.0463 0.1010 0.6162 1.0
O O42 2 0.0549 0.7746 0.2414 1.0
O O43 2 0.0655 0.0111 0.8426 1.0
O O44 2 0.1311 0.8827 0.5657 1.0
O O45 2 0.1593 0.7354 0.8001 1.0
O O46 2 0.1735 0.8254 0.0060 1.0
O O47 2 0.2553 0.2110 0.6836 1.0
O O48 2 0.3120 0.6738 0.1511 1.0
O O49 2 0.3444 0.9111 0.1202 1.0
]
|
[0.304,0.32,0.32,0.195,0.229,0.278,0.239,0.443,0.364,0.287,0.214,0.296,0.277,0.178,0.713,0.284,0.383,0.262,0.468,0.154,1.0,0.481,0.388,0.305,0.279,0.247,0.222,0.194,0.179,0.177,0.168,0.151,0.148,0.148,0.146,0.145,0.144,0.128,0.127,0.126]
|
COD
|
2018484
|
C18B3F15O3
|
data_[B12C72O12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8250]
_cell_length_b [13.1810]
_cell_length_c [8.1049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BC6OF5]
_chemical_formula_sum '[B12 C72 O12 F60]'
_cell_volume [1795.2094]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.0493 0.3270 0.8599 1.0
B B1 4 0.0000 0.1716 0.7500 1.0
C C2 8 0.0546 0.0039 0.3461 1.0
C C3 8 0.0555 0.1088 0.3473 1.0
C C4 8 0.1101 0.3861 0.9767 1.0
C C5 8 0.1123 0.4919 0.9853 1.0
C C6 8 0.1672 0.4555 0.5834 1.0
C C7 8 0.1674 0.3367 0.0783 1.0
C C8 8 0.2230 0.4923 0.1795 1.0
C C9 8 0.2233 0.3877 0.1777 1.0
C C10 4 0.0000 0.0528 0.7500 1.0
C C11 4 0.0000 0.1611 0.2500 1.0
O O12 8 0.0462 0.2236 0.8648 1.0
O O13 4 0.0000 0.3792 0.7500 1.0
F F14 8 0.0597 0.4520 0.3955 1.0
F F15 8 0.1087 0.1596 0.4432 1.0
F F16 8 0.1098 0.0419 0.9444 1.0
F F17 8 0.1657 0.3538 0.5879 1.0
F F18 8 0.1708 0.2354 0.0824 1.0
F F19 8 0.2231 0.1631 0.7283 1.0
F F20 8 0.2242 0.0422 0.2236 1.0
F F21 4 0.0000 0.2619 0.2500 1.0
]
|
[0.505,0.638,0.973,0.928,0.458,0.231,0.332,0.525,0.796,0.832,0.766,0.891,0.423,0.849,0.482,0.621,0.588,0.655,0.631,0.471,1.0,0.892,0.87,0.58,0.388,0.376,0.361,0.361,0.291,0.27,0.246,0.244,0.232,0.209,0.163,0.162,0.153,0.144,0.14,0.134]
|
COD
|
2230303
|
C22H17ClN4O2S2
|
data_[H34C44S4N8Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6370]
_cell_length_b [10.8200]
_cell_length_c [11.3700]
_cell_angle_alpha [84.4430]
_cell_angle_beta [68.7060]
_cell_angle_gamma [86.5510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C22S2N4ClO2]
_chemical_formula_sum '[H34 C44 S4 N8 Cl2 O4]'
_cell_volume [1099.0455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0531 0.7081 0.8994 1.0
H H1 2 0.0848 0.4461 0.3378 1.0
H H2 2 0.1142 0.8443 0.3205 1.0
H H3 2 0.1391 0.2234 0.9309 1.0
H H4 2 0.1408 0.8327 0.7127 1.0
H H5 2 0.1614 0.9022 0.1305 1.0
H H6 2 0.1939 0.1630 0.4482 1.0
H H7 2 0.1944 0.4062 0.6325 1.0
H H8 2 0.2428 0.0267 0.9433 1.0
H H9 2 0.2948 0.2112 0.6628 1.0
H H10 2 0.2965 0.5791 0.6630 1.0
H H11 2 0.3400 0.0403 0.2122 1.0
H H12 2 0.3811 0.4381 0.9853 1.0
H H13 2 0.3978 0.6298 0.2450 1.0
H H14 2 0.4520 0.0695 0.6305 1.0
H H15 2 0.4631 0.2415 0.0371 1.0
H H16 2 0.4997 0.4366 0.2773 1.0
C C17 2 0.0013 0.2288 0.5134 1.0
C C18 2 0.0031 0.0226 0.2288 1.0
C C19 2 0.0101 0.7866 0.8932 1.0
C C20 2 0.0582 0.0508 0.6474 1.0
C C21 2 0.0621 0.8607 0.7813 1.0
C C22 2 0.1036 0.1724 0.0057 1.0
C C23 2 0.1177 0.9805 0.1250 1.0
C C24 2 0.1586 0.4028 0.2774 1.0
C C25 2 0.1669 0.0552 0.0136 1.0
C C26 2 0.2023 0.2824 0.3077 1.0
C C27 2 0.2265 0.4562 0.1565 1.0
C C28 2 0.2768 0.3984 0.6571 1.0
C C29 2 0.3192 0.2239 0.2167 1.0
C C30 2 0.3367 0.2819 0.6750 1.0
C C31 2 0.3378 0.5012 0.6752 1.0
C C32 2 0.3378 0.3993 0.0662 1.0
C C33 2 0.3855 0.2818 0.0974 1.0
C C34 2 0.4541 0.0725 0.3110 1.0
C C35 2 0.4592 0.4921 0.7110 1.0
C C36 2 0.4596 0.2712 0.7112 1.0
C C37 2 0.4686 0.8503 0.2677 1.0
C C38 2 0.4797 0.6231 0.2702 1.0
S S39 2 0.1352 0.6733 0.4911 1.0
S S40 2 0.4911 0.8249 0.6173 1.0
N N41 2 0.0285 0.8545 0.3788 1.0
N N42 2 0.1368 0.2180 0.4276 1.0
N N43 2 0.3678 0.1001 0.2425 1.0
N N44 2 0.4966 0.9481 0.3218 1.0
Cl Cl45 2 0.1662 0.6056 0.1191 1.0
O O46 2 0.1820 0.0277 0.5716 1.0
O O47 2 0.3898 0.8619 0.2029 1.0
]
|
[0.243,0.249,0.283,0.323,0.236,0.356,0.483,0.294,0.512,0.262,0.529,0.345,0.283,0.311,0.284,0.413,0.332,0.381,0.46,0.493,1.0,0.946,0.822,0.728,0.466,0.379,0.256,0.242,0.239,0.232,0.22,0.194,0.176,0.174,0.171,0.168,0.153,0.153,0.144,0.139]
|
COD
|
2224844
|
C9H14N2O2
|
data_[H28C18N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8657]
_cell_length_b [9.9258]
_cell_length_c [7.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C9(NO)2]
_chemical_formula_sum '[H28 C18 N4 O4]'
_cell_volume [477.2477]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0083 0.3519 0.9600 1.0
H H1 2 0.0466 0.4307 0.6247 1.0
H H2 2 0.0871 0.0629 0.0171 1.0
H H3 2 0.1249 0.9124 0.5235 1.0
H H4 2 0.1327 0.0284 0.3720 1.0
H H5 2 0.1649 0.7514 0.2924 1.0
H H6 2 0.2223 0.2732 0.2741 1.0
H H7 2 0.2816 0.5001 0.2878 1.0
H H8 2 0.3015 0.2867 0.4860 1.0
H H9 2 0.3330 0.8568 0.2705 1.0
H H10 2 0.4088 0.6966 0.5855 1.0
H H11 2 0.4353 0.4263 0.0237 1.0
H H12 2 0.4681 0.4810 0.4199 1.0
H H13 2 0.4732 0.1304 0.2435 1.0
C C14 2 0.0918 0.9374 0.3946 1.0
C C15 2 0.1328 0.8662 0.0490 1.0
C C16 2 0.1934 0.8439 0.2576 1.0
C C17 2 0.2274 0.7617 0.9219 1.0
C C18 2 0.3329 0.0429 0.8900 1.0
C C19 2 0.3339 0.2985 0.3527 1.0
C C20 2 0.3944 0.4437 0.3131 1.0
C C21 2 0.4800 0.9315 0.8627 1.0
C C22 2 0.4887 0.7151 0.6979 1.0
N N23 2 0.1710 0.0027 0.9802 1.0
N N24 2 0.3846 0.8007 0.8333 1.0
O O25 2 0.1601 0.6481 0.9063 1.0
O O26 2 0.3609 0.1573 0.8370 1.0
]
|
[0.245,0.202,0.335,0.496,0.324,0.333,0.305,0.527,0.445,0.172,0.331,0.143,0.352,0.629,0.282,0.442,0.484,0.764,0.335,0.449,1.0,0.222,0.212,0.207,0.202,0.18,0.165,0.125,0.122,0.104,0.099,0.095,0.09,0.08,0.08,0.077,0.071,0.069,0.067,0.066]
|
COD
|
2230861
|
C7H6FNO4
|
data_[H24C28N4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3959]
_cell_length_b [11.4503]
_cell_length_c [6.1601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C7NO4F]
_chemical_formula_sum '[H24 C28 N4 O16 F4]'
_cell_volume [779.2599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.1255 0.1097 0.7530 1.0
H H1 8 0.1701 0.1913 0.2320 1.0
H H2 4 0.0000 0.1003 0.2500 1.0
H H3 4 0.0000 0.4950 0.2500 1.0
C C4 8 0.1013 0.2334 0.2394 1.0
C C5 8 0.1038 0.3538 0.2395 1.0
C C6 8 0.2162 0.4194 0.2326 1.0
C C7 4 0.0000 0.4138 0.2500 1.0
N N8 4 0.0000 0.1772 0.2500 1.0
O O9 8 0.1903 0.1486 0.7543 1.0
O O10 8 0.2159 0.4755 0.7173 1.0
F F11 4 0.0000 0.0466 0.7500 1.0
]
|
[0.248,0.282,0.507,0.701,0.791,0.272,0.566,0.211,0.69,0.693,0.7,0.701,0.808,0.913,0.462,0.86,0.762,0.545,0.811,0.974,1.0,0.177,0.118,0.106,0.105,0.074,0.063,0.061,0.055,0.054,0.051,0.051,0.051,0.05,0.043,0.042,0.033,0.032,0.03,0.028]
|
COD
|
2020008
|
RbS2Sc
|
data_[Rb3Sc3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8299]
_cell_length_b [3.8299]
_cell_length_c [22.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbScS2]
_chemical_formula_sum '[Rb3 Sc3 S6]'
_cell_volume [287.7986]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Sc Sc1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2281 1.0
]
|
[0.777,0.844,0.781,0.995,0.839,0.711,0.372,0.545,0.617,0.938,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.702,0.538,0.347,0.193,0.186,0.114,0.065,0.036,0.003,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2020901
|
C26H24CuN8O9S2
|
data_[Cu4H96C104S8N32O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [18.1534]
_cell_length_b [7.1814]
_cell_length_c [21.8523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CuH24C26S2N8O9]
_chemical_formula_sum '[Cu4 H96 C104 S8 N32 O36]'
_cell_volume [2848.8150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0297 0.2500 1.0
H H1 8 0.0274 0.2821 0.8372 1.0
H H2 8 0.0320 0.3726 0.2290 0.5
H H3 8 0.0393 0.3728 0.2410 0.5
H H4 8 0.0572 0.2520 0.9795 1.0
H H5 8 0.0692 0.3168 0.5274 1.0
H H6 8 0.0987 0.1351 0.3529 1.0
H H7 8 0.1241 0.4314 0.8856 1.0
H H8 8 0.1735 0.4759 0.4985 1.0
H H9 8 0.1963 0.2796 0.5275 1.0
H H10 8 0.2108 0.0250 0.6845 1.0
H H11 8 0.2360 0.3042 0.2644 1.0
H H12 8 0.2449 0.3736 0.8522 1.0
H H13 8 0.2479 0.1133 0.9830 1.0
C C14 8 0.0077 0.1194 0.1172 1.0
C C15 8 0.0256 0.2285 0.0133 1.0
C C16 8 0.0492 0.2664 0.4908 1.0
C C17 8 0.0535 0.1559 0.0672 1.0
C C18 8 0.0671 0.1578 0.3867 1.0
C C19 8 0.0761 0.2627 0.8226 1.0
C C20 8 0.0946 0.2300 0.4408 1.0
C C21 8 0.1151 0.0289 0.1579 1.0
C C22 8 0.1331 0.3512 0.8519 1.0
C C23 8 0.1544 0.1334 0.7516 1.0
C C24 8 0.2001 0.3593 0.4912 1.0
C C25 8 0.2043 0.3207 0.8310 1.0
C C26 8 0.2158 0.2144 0.7801 1.0
S S27 8 0.1441 0.0974 0.0854 1.0
N N28 8 0.0441 0.0464 0.1682 1.0
N N29 8 0.0862 0.1490 0.7738 1.0
N N30 8 0.1396 0.4762 0.6598 1.0
N N31 8 0.1663 0.0337 0.6980 1.0
O O32 8 0.0851 0.4127 0.6326 1.0
O O33 8 0.1323 0.4302 0.2072 1.0
O O34 8 0.1689 0.2660 0.4400 1.0
O O35 8 0.2026 0.4430 0.6393 1.0
O O36 4 0.0000 0.3111 0.2500 1.0
]
|
[0.173,0.197,0.141,0.597,0.687,0.147,0.251,0.556,0.31,0.421,0.89,0.2,0.27,0.461,0.948,0.31,0.9,0.594,0.312,0.6,1.0,0.594,0.533,0.41,0.39,0.39,0.327,0.311,0.308,0.282,0.281,0.233,0.223,0.22,0.208,0.203,0.193,0.191,0.18,0.177]
|
COD
|
2022394
|
C24H48Cl4O7Ti2
|
data_[Ti8H192C96Cl16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.1347]
_cell_length_b [9.1227]
_cell_length_c [18.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2H48C24Cl4O7]
_chemical_formula_sum '[Ti8 H192 C96 Cl16 O28]'
_cell_volume [3207.8417]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0687 0.0520 0.8324 1.0
H H1 8 0.0095 0.4014 0.8156 0.305
H H2 8 0.0159 0.4416 0.0957 0.305
H H3 8 0.0163 0.4374 0.1070 0.695
H H4 8 0.0284 0.4587 0.9692 0.305
H H5 8 0.0300 0.4711 0.6821 0.695
H H6 8 0.0356 0.1565 0.5440 0.305
H H7 8 0.0519 0.1668 0.5591 0.695
H H8 8 0.0666 0.3940 0.9516 0.695
H H9 8 0.0718 0.3113 0.2994 1.0
H H10 8 0.0787 0.1578 0.6273 0.305
H H11 8 0.0793 0.4022 0.5532 0.695
H H12 8 0.0799 0.1637 0.6460 0.695
H H13 8 0.0846 0.3755 0.5347 0.305
H H14 8 0.0846 0.4066 0.8740 0.305
H H15 8 0.0854 0.4024 0.8720 0.695
H H16 8 0.0966 0.0441 0.0117 1.0
H H17 8 0.1072 0.3940 0.6218 0.305
H H18 8 0.1168 0.2950 0.1723 1.0
H H19 8 0.1229 0.3869 0.6361 0.695
H H20 8 0.1290 0.0518 0.1966 1.0
H H21 8 0.1365 0.2944 0.3691 1.0
H H22 8 0.1479 0.1854 0.0175 1.0
H H23 8 0.1554 0.4599 0.2658 1.0
H H24 8 0.1878 0.1067 0.5611 1.0
H H25 8 0.2025 0.2833 0.1829 1.0
H H26 8 0.2051 0.4185 0.9682 1.0
H H27 8 0.2078 0.0716 0.2465 1.0
H H28 8 0.2107 0.4066 0.4787 1.0
H H29 8 0.2170 0.0428 0.1026 1.0
H H30 8 0.2206 0.3550 0.3035 1.0
H H31 8 0.2330 0.0704 0.4091 1.0
H H32 8 0.2486 0.3985 0.0840 1.0
C C33 8 0.0028 0.4567 0.5800 0.305
C C34 8 0.0197 0.4630 0.6284 0.695
C C35 8 0.0334 0.3798 0.8665 0.305
C C36 8 0.0431 0.2110 0.5910 0.305
C C37 8 0.0480 0.3769 0.8991 0.695
C C38 8 0.0498 0.2179 0.6051 0.695
C C39 8 0.0679 0.3660 0.5809 0.305
C C40 8 0.0756 0.3740 0.6031 0.695
C C41 8 0.1217 0.2777 0.3160 1.0
C C42 8 0.1440 0.0794 0.0060 1.0
C C43 8 0.1591 0.1141 0.2341 1.0
C C44 8 0.1616 0.2689 0.2068 1.0
C C45 8 0.1705 0.3569 0.2759 1.0
C C46 8 0.2027 0.0047 0.5544 1.0
C C47 8 0.2282 0.0198 0.9369 1.0
C C48 8 0.2381 0.4994 0.4857 1.0
Cl Cl49 8 0.0117 0.1225 0.4006 1.0
Cl Cl50 8 0.1491 0.2259 0.7908 1.0
O O51 8 0.0242 0.2265 0.8851 1.0
O O52 8 0.1284 0.1242 0.2988 1.0
O O53 8 0.1542 0.0523 0.9332 1.0
O O54 4 0.0000 0.0536 0.7500 1.0
]
|
[0.339,0.513,0.559,0.881,0.413,0.191,0.511,0.587,0.673,0.705,0.345,0.273,0.534,0.633,0.526,0.608,0.813,0.492,0.809,0.624,1.0,0.392,0.305,0.301,0.26,0.228,0.22,0.212,0.203,0.194,0.189,0.181,0.172,0.166,0.162,0.152,0.143,0.142,0.132,0.13]
|
COD
|
2104786
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5730]
_cell_length_b [5.6254]
_cell_length_c [11.9420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [374.3859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0267 0.0727 0.4238 1.0
H H1 4 0.0289 0.5179 0.7376 1.0
H H2 4 0.0676 0.5994 0.1890 1.0
H H3 4 0.0687 0.8474 0.8556 1.0
H H4 4 0.1377 0.1175 0.8571 1.0
H H5 4 0.1489 0.7568 0.1002 1.0
H H6 4 0.1589 0.5380 0.5106 1.0
C C7 4 0.0130 0.0054 0.8401 1.0
C C8 4 0.2024 0.5576 0.5896 1.0
C C9 4 0.2067 0.1881 0.1073 1.0
N N10 4 0.1026 0.6093 0.1164 1.0
O O11 4 0.0221 0.1567 0.1630 1.0
O O12 4 0.1644 0.9727 0.5654 1.0
]
|
[0.241,0.399,0.357,0.366,0.392,0.629,0.377,0.354,0.408,0.435,0.354,0.527,0.408,0.527,0.516,0.195,0.516,0.65,0.538,0.538,1.0,0.357,0.323,0.268,0.261,0.25,0.242,0.18,0.179,0.175,0.171,0.166,0.164,0.16,0.15,0.114,0.11,0.097,0.094,0.089]
|
COD
|
2210817
|
C20H15ClN4O5
|
data_[H30C40N8Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0914]
_cell_length_b [11.9750]
_cell_length_c [12.1210]
_cell_angle_alpha [69.8580]
_cell_angle_beta [78.4560]
_cell_angle_gamma [85.1930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C20N4ClO5]
_chemical_formula_sum '[H30 C40 N8 Cl2 O10]'
_cell_volume [946.6868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0691 0.5803 0.3006 1.0
H H1 2 0.1264 0.5572 0.7244 1.0
H H2 2 0.1578 0.4261 0.8080 1.0
H H3 2 0.1663 0.1557 0.8412 1.0
H H4 2 0.1951 0.0869 0.2596 1.0
H H5 2 0.2321 0.5597 0.1037 1.0
H H6 2 0.2346 0.6879 0.3744 1.0
H H7 2 0.2474 0.8124 0.4943 1.0
H H8 2 0.2524 0.2621 0.4132 1.0
H H9 2 0.2685 0.9332 0.5900 1.0
H H10 2 0.2792 0.7015 0.7663 1.0
H H11 2 0.3307 0.0026 0.1190 1.0
H H12 2 0.4157 0.3710 0.4846 1.0
H H13 2 0.4702 0.6193 0.1744 1.0
H H14 2 0.4817 0.2372 0.1650 1.0
C C15 2 0.0042 0.6131 0.3572 1.0
C C16 2 0.0102 0.7285 0.4852 1.0
C C17 2 0.0743 0.9780 0.7044 1.0
C C18 2 0.0937 0.9146 0.1274 1.0
C C19 2 0.0952 0.1062 0.8210 1.0
C C20 2 0.1027 0.6779 0.4014 1.0
C C21 2 0.1160 0.8026 0.5237 1.0
C C22 2 0.1205 0.0393 0.2393 1.0
C C23 2 0.1800 0.0526 0.7379 1.0
C C24 2 0.1876 0.2925 0.4716 1.0
C C25 2 0.1917 0.4027 0.6026 1.0
C C26 2 0.2028 0.9883 0.1562 1.0
C C27 2 0.2212 0.4939 0.7451 1.0
C C28 2 0.2852 0.3572 0.5145 1.0
C C29 2 0.3296 0.5067 0.1311 1.0
C C30 2 0.3326 0.3915 0.1303 1.0
C C31 2 0.3785 0.6489 0.7914 1.0
C C32 2 0.3799 0.5351 0.7869 1.0
C C33 2 0.4726 0.5420 0.1730 1.0
C C34 2 0.4788 0.3141 0.1675 1.0
N N35 2 0.0335 0.8546 0.5968 1.0
N N36 2 0.1494 0.9241 0.6239 1.0
N N37 2 0.1836 0.8577 0.0411 1.0
N N38 2 0.3800 0.0785 0.6865 1.0
Cl Cl39 2 0.1511 0.3459 0.0788 1.0
O O40 2 0.0896 0.7874 0.0221 1.0
O O41 2 0.3050 0.4614 0.6425 1.0
O O42 2 0.3496 0.8827 0.9908 1.0
O O43 2 0.4622 0.1459 0.7166 1.0
O O44 2 0.4630 0.0324 0.6121 1.0
]
|
[0.309,0.288,0.246,0.596,0.227,0.312,0.493,0.232,0.52,0.338,0.523,0.324,0.333,0.256,0.246,0.343,0.442,0.518,0.45,0.307,1.0,0.632,0.394,0.199,0.198,0.183,0.143,0.118,0.094,0.092,0.091,0.091,0.086,0.084,0.075,0.075,0.072,0.068,0.068,0.066]
|
COD
|
2218809
|
C18H20CuN4O7
|
data_[Cu4H80C72N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5710]
_cell_length_b [14.6980]
_cell_length_c [12.7916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C18N4O7]
_chemical_formula_sum '[Cu4 H80 C72 N16 O28]'
_cell_volume [2041.7883]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0378 0.2361 0.9231 1.0
H H1 4 0.0296 0.5754 0.8684 1.0
H H2 4 0.0351 0.7420 0.3861 1.0
H H3 4 0.0404 0.5966 0.4003 1.0
H H4 4 0.0729 0.5402 0.6674 1.0
H H5 4 0.0916 0.2279 0.1834 1.0
H H6 4 0.1526 0.0627 0.4365 1.0
H H7 4 0.1804 0.0276 0.7056 1.0
H H8 4 0.1898 0.6315 0.1838 1.0
H H9 4 0.2540 0.5661 0.5428 1.0
H H10 4 0.2589 0.5947 0.9733 1.0
H H11 4 0.2708 0.0994 0.0609 1.0
H H12 4 0.2798 0.1574 0.6726 1.0
H H13 4 0.2882 0.1672 0.7871 1.0
H H14 4 0.3153 0.1077 0.3250 1.0
H H15 4 0.3489 0.7466 0.2127 1.0
H H16 4 0.3723 0.5144 0.1463 1.0
H H17 4 0.3969 0.5579 0.4350 0.5
H H18 4 0.4137 0.0190 0.2532 1.0
H H19 4 0.4350 0.6132 0.6144 0.5
H H20 4 0.4383 0.2343 0.1819 1.0
H H21 4 0.4541 0.0998 0.8831 0.5
H H22 4 0.4982 0.5188 0.4289 0.5
C C23 4 0.0006 0.5168 0.8661 1.0
C C24 4 0.0110 0.0353 0.8875 1.0
C C25 4 0.0678 0.0597 0.4036 1.0
C C26 4 0.1190 0.5979 0.1621 1.0
C C27 4 0.1903 0.5244 0.5026 1.0
C C28 4 0.1929 0.6996 0.7771 1.0
C C29 4 0.1987 0.0671 0.0122 1.0
C C30 4 0.2726 0.2261 0.4601 1.0
C C31 4 0.3319 0.6921 0.8430 1.0
C C32 4 0.3444 0.5965 0.0115 1.0
C C33 4 0.3935 0.7311 0.7913 1.0
C C34 4 0.4008 0.1046 0.3677 1.0
C C35 4 0.4012 0.6488 0.9593 1.0
C C36 4 0.4088 0.2041 0.5301 1.0
C C37 4 0.4117 0.5492 0.1152 1.0
C C38 4 0.4595 0.0524 0.3238 1.0
C C39 4 0.4677 0.1542 0.4774 1.0
C C40 4 0.4777 0.2379 0.6453 1.0
N N41 4 0.0079 0.6333 0.1141 1.0
N N42 4 0.0716 0.5432 0.4235 1.0
N N43 4 0.0852 0.1054 0.9395 1.0
N N44 4 0.1176 0.5081 0.1757 1.0
O O45 4 0.0284 0.2234 0.1136 1.0
O O46 4 0.1392 0.7044 0.8353 1.0
O O47 4 0.1392 0.7034 0.6617 1.0
O O48 4 0.2162 0.2277 0.5198 1.0
O O49 4 0.2222 0.2440 0.3509 1.0
O O50 4 0.2947 0.1284 0.7376 1.0
O O51 4 0.4657 0.5813 0.5762 0.5
O O52 4 0.4747 0.5394 0.4757 0.5
]
|
[0.224,0.545,0.338,0.278,0.168,0.36,0.33,0.224,0.362,0.22,0.112,0.178,0.549,0.332,0.134,0.236,0.554,0.323,0.623,0.531,1.0,0.5,0.497,0.486,0.47,0.431,0.416,0.368,0.349,0.332,0.314,0.265,0.243,0.231,0.227,0.221,0.213,0.202,0.197,0.189]
|
COD
|
2228402
|
C4H7ClN2Na2O4S
|
data_[Na8H28C16S4N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.5938]
_cell_length_b [16.8150]
_cell_length_c [8.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2H7C4SN2ClO4]
_chemical_formula_sum '[Na8 H28 C16 S4 N8 Cl4 O16]'
_cell_volume [982.2061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.0057 0.2500 1.0
H H1 8 0.0000 0.0967 0.9478 1.0
H H2 8 0.0000 0.1268 0.8038 1.0
H H3 8 0.0000 0.1381 0.4280 1.0
H H4 4 0.0000 0.2500 0.0387 1.0
C C5 8 0.0000 0.1779 0.2211 1.0
C C6 4 0.0000 0.2500 0.1436 1.0
C C7 4 0.0000 0.2500 0.4602 1.0
S S8 4 0.0000 0.2500 0.6486 1.0
N N9 8 0.0000 0.1822 0.3790 1.0
Cl Cl10 4 0.0000 0.0000 0.5000 1.0
O O11 8 0.0000 0.0816 0.8517 1.0
O O12 8 0.0000 0.1087 0.1654 1.0
]
|
[0.252,0.514,0.688,0.947,0.777,0.67,0.925,0.431,0.62,0.64,0.447,0.652,0.235,0.929,0.649,0.944,0.638,0.841,0.208,0.966,1.0,0.765,0.296,0.291,0.266,0.262,0.242,0.24,0.239,0.196,0.195,0.168,0.155,0.113,0.11,0.102,0.073,0.071,0.069,0.068]
|
COD
|
2217603
|
C11H18CdO10
|
data_[Cd2H36C22O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3792]
_cell_length_b [8.6946]
_cell_length_c [11.9495]
_cell_angle_alpha [85.2940]
_cell_angle_beta [82.5200]
_cell_angle_gamma [88.4400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH18C11O10]
_chemical_formula_sum '[Cd2 H36 C22 O20]'
_cell_volume [757.4774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.2489 0.7425 0.9788 1.0
H H1 2 0.0093 0.2255 0.1580 1.0
H H2 2 0.0262 0.3754 0.1086 1.0
H H3 2 0.0346 0.3267 0.6445 1.0
H H4 2 0.0999 0.8201 0.6514 1.0
H H5 2 0.1448 0.0770 0.4773 1.0
H H6 2 0.1671 0.0518 0.0077 1.0
H H7 2 0.1737 0.9873 0.1891 1.0
H H8 2 0.1896 0.0430 0.8912 1.0
H H9 2 0.2052 0.3511 0.7070 1.0
H H10 2 0.2422 0.4298 0.5022 1.0
H H11 2 0.2671 0.0595 0.5756 1.0
H H12 2 0.2934 0.3767 0.3065 1.0
H H13 2 0.3344 0.0701 0.1748 1.0
H H14 2 0.3583 0.0715 0.4492 1.0
H H15 2 0.4059 0.8411 0.3491 1.0
H H16 2 0.4480 0.1705 0.9401 1.0
H H17 2 0.4627 0.3468 0.3732 1.0
H H18 2 0.4767 0.3214 0.8950 1.0
C C19 2 0.0333 0.6724 0.1828 1.0
C C20 2 0.0773 0.3784 0.7048 1.0
C C21 2 0.1556 0.6127 0.5904 1.0
C C22 2 0.1596 0.7715 0.5901 1.0
C C23 2 0.2445 0.5368 0.5016 1.0
C C24 2 0.2513 0.8586 0.4997 1.0
C C25 2 0.2558 0.0326 0.5005 1.0
C C26 2 0.3370 0.6246 0.4120 1.0
C C27 2 0.3419 0.7843 0.4103 1.0
C C28 2 0.4195 0.4039 0.3083 1.0
C C29 2 0.4656 0.6375 0.7986 1.0
O O30 2 0.0139 0.2816 0.0963 1.0
O O31 2 0.0333 0.8140 0.1545 1.0
O O32 2 0.0573 0.5399 0.6840 1.0
O O33 2 0.1211 0.5750 0.1252 1.0
O O34 2 0.2207 0.0730 0.1980 1.0
O O35 2 0.2346 0.0167 0.9520 1.0
O O36 2 0.3843 0.5376 0.8666 1.0
O O37 2 0.4307 0.5637 0.3184 1.0
O O38 2 0.4542 0.7802 0.8138 1.0
O O39 2 0.4729 0.7662 0.0927 1.0
]
|
[0.299,0.175,0.238,0.468,0.177,0.463,0.315,0.452,0.223,0.506,0.236,0.433,0.617,0.39,0.444,0.314,0.621,0.249,0.523,0.476,1.0,0.324,0.308,0.293,0.284,0.284,0.27,0.262,0.251,0.233,0.207,0.189,0.182,0.176,0.176,0.173,0.173,0.172,0.172,0.168]
|
COD
|
2238052
|
C17H15BrO2S
|
data_[H30C34S2Br2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1794]
_cell_length_b [10.0570]
_cell_length_c [12.5793]
_cell_angle_alpha [84.0720]
_cell_angle_beta [79.7380]
_cell_angle_gamma [85.4710]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C17SBrO2]
_chemical_formula_sum '[H30 C34 S2 Br2 O4]'
_cell_volume [763.6707]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0188 0.4838 0.8317 1.0
H H1 2 0.1126 0.2729 0.2709 1.0
H H2 2 0.1218 0.3813 0.9181 1.0
H H3 2 0.1358 0.3485 0.5117 1.0
H H4 2 0.1399 0.8279 0.5020 1.0
H H5 2 0.1935 0.8152 0.0838 1.0
H H6 2 0.2062 0.3723 0.7911 1.0
H H7 2 0.2170 0.6435 0.6192 1.0
H H8 2 0.2177 0.1631 0.6284 1.0
H H9 2 0.2433 0.9781 0.3477 1.0
H H10 2 0.2836 0.0957 0.9902 1.0
H H11 2 0.3315 0.6995 0.1447 1.0
H H12 2 0.3911 0.8522 0.1399 1.0
H H13 2 0.4348 0.0546 0.3814 1.0
H H14 2 0.4880 0.9666 0.2798 1.0
C C15 2 0.1534 0.4332 0.8474 1.0
C C16 2 0.1749 0.1765 0.1331 1.0
C C17 2 0.2100 0.2636 0.2042 1.0
C C18 2 0.2829 0.3112 0.5076 1.0
C C19 2 0.2879 0.7931 0.4998 1.0
C C20 2 0.3156 0.1586 0.0358 1.0
C C21 2 0.3243 0.5271 0.8496 1.0
C C22 2 0.3330 0.2017 0.5771 1.0
C C23 2 0.3330 0.6843 0.5699 1.0
C C24 2 0.3398 0.7855 0.1002 1.0
C C25 2 0.3952 0.3377 0.1739 1.0
C C26 2 0.4004 0.9735 0.3523 1.0
C C27 2 0.4510 0.3650 0.4321 1.0
C C28 2 0.4543 0.8527 0.4259 1.0
C C29 2 0.4681 0.6809 0.9246 1.0
C C30 2 0.4938 0.4376 0.2206 1.0
C C31 2 0.4982 0.7692 0.9961 1.0
S S32 2 0.3923 0.5090 0.3431 1.0
Br Br33 2 0.0808 0.9237 0.8289 1.0
O O34 2 0.1481 0.5253 0.3521 1.0
O O35 2 0.2942 0.5989 0.9394 1.0
]
|
[0.304,0.313,0.243,0.273,0.247,0.411,0.588,0.496,0.47,0.275,0.412,0.132,0.315,0.4,0.295,0.314,0.373,0.184,0.395,0.436,1.0,0.596,0.594,0.579,0.321,0.291,0.282,0.258,0.258,0.256,0.246,0.245,0.234,0.225,0.219,0.212,0.206,0.197,0.195,0.191]
|
COD
|
2016121
|
C8H20Cl2PtS2
|
data_[H80Pt4C32S8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7598]
_cell_length_b [11.1976]
_cell_length_c [14.5336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20PtC8(SCl)2]
_chemical_formula_sum '[H80 Pt4 C32 S8 Cl8]'
_cell_volume [1435.0048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0175 0.5259 0.1440 1.0
H H1 4 0.0332 0.0259 0.1736 1.0
H H2 4 0.0517 0.6347 0.5808 1.0
H H3 4 0.0669 0.5918 0.7429 1.0
H H4 4 0.0683 0.6401 0.2200 1.0
H H5 4 0.0812 0.1993 0.9241 1.0
H H6 4 0.1127 0.0817 0.9927 1.0
H H7 4 0.1812 0.6443 0.1237 1.0
H H8 4 0.2522 0.5177 0.1702 1.0
H H9 4 0.2820 0.1235 0.4804 1.0
H H10 4 0.2826 0.7000 0.4795 1.0
H H11 4 0.3053 0.6026 0.6277 1.0
H H12 4 0.3092 0.6274 0.2517 1.0
H H13 4 0.3586 0.2029 0.5886 1.0
H H14 4 0.3876 0.7212 0.0868 1.0
H H15 4 0.3962 0.5272 0.5940 1.0
H H16 4 0.3990 0.0669 0.5985 1.0
H H17 4 0.4055 0.6704 0.8841 1.0
H H18 4 0.4827 0.6112 0.6992 1.0
H H19 4 0.4911 0.6028 0.9994 1.0
Pt Pt20 4 0.2465 0.2071 0.7976 1.0
C C21 4 0.0082 0.0510 0.8262 1.0
C C22 4 0.0405 0.1232 0.9243 1.0
C C23 4 0.1035 0.5655 0.2087 1.0
C C24 4 0.2224 0.5910 0.1865 1.0
C C25 4 0.3736 0.1373 0.5534 1.0
C C26 4 0.3803 0.7031 0.5515 1.0
C C27 4 0.3922 0.6018 0.6248 1.0
C C28 4 0.4999 0.1664 0.5418 1.0
S S29 4 0.1799 0.0284 0.8317 1.0
S S30 4 0.4694 0.1925 0.9694 1.0
Cl Cl31 4 0.0144 0.2207 0.6261 1.0
Cl Cl32 4 0.3242 0.1153 0.2639 1.0
]
|
[0.411,0.349,0.457,0.142,0.162,0.309,0.187,0.549,0.516,0.358,0.455,0.176,0.513,0.136,0.626,0.534,0.759,0.165,0.468,0.257,1.0,0.963,0.822,0.818,0.708,0.696,0.687,0.64,0.626,0.614,0.603,0.582,0.573,0.567,0.565,0.549,0.536,0.532,0.516,0.504]
|
COD
|
2217660
|
C9H7ClNNaO2S2
|
data_[Na4H28C36S8N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [39.2640]
_cell_length_b [4.1680]
_cell_length_c [7.0970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NaH7C9S2NClO2]
_chemical_formula_sum '[Na4 H28 C36 S8 N4 Cl4 O8]'
_cell_volume [1161.4407]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2442 0.6375 0.2703 1.0
H H1 4 0.0211 0.9408 0.9419 1.0
H H2 4 0.0608 0.1245 0.7202 1.0
H H3 4 0.0936 0.4323 0.2031 1.0
H H4 4 0.0969 0.8953 0.4398 1.0
H H5 4 0.1332 0.6027 0.9781 1.0
H H6 4 0.1980 0.7340 0.9530 1.0
H H7 4 0.2010 0.4130 0.9420 1.0
C C8 4 0.0438 0.8780 0.9503 1.0
C C9 4 0.0540 0.6860 0.0942 1.0
C C10 4 0.0672 0.9820 0.8149 1.0
C C11 4 0.0872 0.5710 0.1068 1.0
C C12 4 0.1010 0.8640 0.8269 1.0
C C13 4 0.1107 0.6700 0.9701 1.0
C C14 4 0.1183 0.9420 0.4890 1.0
C C15 4 0.1251 0.9510 0.6720 1.0
C C16 4 0.1784 0.0666 0.5522 1.0
S S17 4 0.1533 0.0274 0.3533 1.0
S S18 4 0.2208 0.1443 0.5407 1.0
N N19 4 0.1595 0.0310 0.7072 1.0
Cl Cl20 4 0.0252 0.5648 0.2662 1.0
O O21 4 0.1711 0.0646 0.8820 1.0
O O22 4 0.2106 0.5795 0.9973 1.0
]
|
[0.504,0.504,0.279,0.368,0.138,0.764,0.1,0.1,0.504,0.485,0.485,0.205,0.812,0.147,0.147,0.767,0.767,0.276,0.171,0.276,1.0,0.976,0.924,0.883,0.758,0.508,0.365,0.362,0.349,0.345,0.342,0.338,0.325,0.277,0.27,0.264,0.262,0.254,0.24,0.24]
|
COD
|
2204821
|
C29H27N4O5V
|
data_[V2H54C58N8O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0710]
_cell_length_b [12.0160]
_cell_length_c [12.9660]
_cell_angle_alpha [102.9200]
_cell_angle_beta [98.5200]
_cell_angle_gamma [113.4900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH27C29N4O5]
_chemical_formula_sum '[V2 H54 C58 N8 O10]'
_cell_volume [1352.2836]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3526 0.2009 0.2154 1.0
H H1 2 0.0037 0.4111 0.5760 1.0
H H2 2 0.0101 0.6165 0.9815 1.0
H H3 2 0.0808 0.9139 0.9939 1.0
H H4 2 0.0978 0.9792 0.4774 1.0
H H5 2 0.1118 0.1168 0.8196 1.0
H H6 2 0.1218 0.8643 0.4140 1.0
H H7 2 0.1238 0.8285 0.6387 1.0
H H8 2 0.1263 0.7282 0.1631 1.0
H H9 2 0.1475 0.2717 0.4330 1.0
H H10 2 0.1505 0.5976 0.8584 1.0
H H11 2 0.1688 0.9878 0.3779 1.0
H H12 2 0.1809 0.1659 0.6686 1.0
H H13 2 0.1937 0.4809 0.2192 1.0
H H14 2 0.1957 0.2760 0.9852 1.0
H H15 2 0.2059 0.6687 0.5664 1.0
H H16 2 0.3114 0.9648 0.9603 1.0
H H17 2 0.3152 0.9825 0.5819 1.0
H H18 2 0.3308 0.3729 0.6797 1.0
H H19 2 0.3349 0.9207 0.7833 1.0
H H20 2 0.3427 0.4845 0.9979 1.0
H H21 2 0.3625 0.1060 0.5455 1.0
H H22 2 0.3755 0.8863 0.4301 1.0
H H23 2 0.3827 0.8254 0.2239 1.0
H H24 2 0.3968 0.3514 0.5170 1.0
H H25 2 0.4119 0.5608 0.3532 1.0
H H26 2 0.4340 0.0156 0.4034 1.0
H H27 2 0.4728 0.1978 0.8955 1.0
C C28 2 0.0292 0.1850 0.2729 1.0
C C29 2 0.0412 0.1612 0.1646 1.0
C C30 2 0.0813 0.5830 0.4093 1.0
C C31 2 0.0880 0.8960 0.9219 1.0
C C32 2 0.1143 0.6543 0.0060 1.0
C C33 2 0.1145 0.8459 0.7101 1.0
C C34 2 0.1592 0.2435 0.3636 1.0
C C35 2 0.1623 0.9557 0.4394 1.0
C C36 2 0.1728 0.2009 0.8250 1.0
C C37 2 0.1834 0.7212 0.1141 1.0
C C38 2 0.1966 0.5209 0.2903 1.0
C C39 2 0.1973 0.6420 0.9324 1.0
C C40 2 0.2075 0.6320 0.4957 1.0
C C41 2 0.2138 0.2305 0.7349 1.0
C C42 2 0.2221 0.2961 0.9236 1.0
C C43 2 0.2260 0.9263 0.9016 1.0
C C44 2 0.2408 0.9009 0.7960 1.0
C C45 2 0.3027 0.3542 0.7413 1.0
C C46 2 0.3100 0.4205 0.9312 1.0
C C47 2 0.3219 0.0137 0.5191 1.0
C C48 2 0.3287 0.5681 0.3705 1.0
C C49 2 0.3355 0.6262 0.4763 1.0
C C50 2 0.3362 0.7778 0.1504 1.0
C C51 2 0.3506 0.4513 0.8396 1.0
C C52 2 0.3507 0.6970 0.9712 1.0
C C53 2 0.4222 0.9784 0.4626 1.0
C C54 2 0.4231 0.7654 0.0796 1.0
C C55 2 0.4499 0.5813 0.8404 1.0
C C56 2 0.4725 0.6807 0.5662 1.0
N N57 2 0.0740 0.5284 0.3072 1.0
N N58 2 0.2919 0.2602 0.3566 1.0
N N59 2 0.4058 0.3196 0.4536 1.0
N N60 2 0.4416 0.6851 0.8980 1.0
O O61 2 0.1764 0.1984 0.1449 1.0
O O62 2 0.2903 0.0539 0.2034 1.0
O O63 2 0.4569 0.3996 0.2152 1.0
O O64 2 0.4597 0.2007 0.1098 1.0
O O65 2 0.4668 0.7295 0.6648 1.0
]
|
[0.279,0.195,0.253,0.227,0.247,0.332,0.515,0.194,0.32,0.232,0.188,0.429,0.458,0.47,0.202,0.232,0.274,0.344,0.27,0.243,1.0,0.346,0.325,0.297,0.294,0.272,0.268,0.222,0.2,0.191,0.173,0.173,0.168,0.16,0.159,0.128,0.123,0.121,0.114,0.114]
|
COD
|
2220608
|
C21H25ClN2O
|
data_[H200C168N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [14.2691]
_cell_length_b [15.5343]
_cell_length_c [20.7436]
_cell_angle_alpha [102.5840]
_cell_angle_beta [90.0580]
_cell_angle_gamma [117.2860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C21N2ClO]
_chemical_formula_sum '[H200 C168 N16 Cl8 O8]'
_cell_volume [3961.1725]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0024 0.9323 0.0529 1.0
H H1 2 0.0051 0.0091 0.7901 1.0
H H2 2 0.0090 0.8494 0.2133 1.0
H H3 2 0.0100 0.3192 0.8930 1.0
H H4 2 0.0113 0.4408 0.8421 1.0
H H5 2 0.0135 0.5142 0.2922 1.0
H H6 2 0.0156 0.2046 0.2784 1.0
H H7 2 0.0233 0.4791 0.9196 1.0
H H8 2 0.0243 0.8409 0.0293 1.0
H H9 2 0.0301 0.8245 0.3690 1.0
H H10 2 0.0452 0.3108 0.5080 1.0
H H11 2 0.0711 0.5680 0.4504 1.0
H H12 2 0.0807 0.7171 0.6736 1.0
H H13 2 0.0815 0.7233 0.9603 1.0
H H14 2 0.0832 0.3323 0.7899 1.0
H H15 2 0.0865 0.6766 0.4586 1.0
H H16 2 0.0903 0.1767 0.9565 1.0
H H17 2 0.0980 0.9274 0.8187 1.0
H H18 2 0.1115 0.9585 0.5683 1.0
H H19 2 0.1130 0.9885 0.6457 1.0
H H20 2 0.1148 0.4260 0.9923 1.0
H H21 2 0.1230 0.5187 0.8809 1.0
H H22 2 0.1254 0.3184 0.6313 1.0
H H23 2 0.1309 0.2090 0.1717 1.0
H H24 2 0.1373 0.1544 0.6398 1.0
H H25 2 0.1406 0.1310 0.5627 1.0
H H26 2 0.1426 0.9598 0.9845 1.0
H H27 2 0.1427 0.2334 0.4598 1.0
H H28 2 0.1607 0.3540 0.9610 1.0
H H29 2 0.1636 0.3964 0.2917 1.0
H H30 2 0.1647 0.5704 0.6848 1.0
H H31 2 0.1676 0.6569 0.2912 1.0
H H32 2 0.1801 0.7083 0.7786 1.0
H H33 2 0.1837 0.5442 0.5201 1.0
H H34 2 0.1839 0.6601 0.4739 1.0
H H35 2 0.1848 0.6809 0.1324 1.0
H H36 2 0.1885 0.8305 0.1308 1.0
H H37 2 0.1919 0.9507 0.6153 1.0
H H38 2 0.1940 0.8560 0.4633 1.0
H H39 2 0.1967 0.3996 0.8291 1.0
H H40 2 0.1979 0.9881 0.2033 1.0
H H41 2 0.2046 0.5114 0.3019 1.0
H H42 2 0.2052 0.9047 0.3328 1.0
H H43 2 0.2156 0.4648 0.9546 1.0
H H44 2 0.2261 0.9657 0.7444 1.0
H H45 2 0.2348 0.2254 0.6091 1.0
H H46 2 0.2352 0.1923 0.9917 1.0
H H47 2 0.2387 0.4532 0.2433 1.0
H H48 2 0.2496 0.9675 0.4583 1.0
H H49 2 0.2505 0.5304 0.7606 1.0
H H50 2 0.2531 0.8392 0.2932 1.0
H H51 2 0.2546 0.9164 0.7944 1.0
H H52 2 0.2564 0.8024 0.0082 1.0
H H53 2 0.2567 0.4456 0.1115 1.0
H H54 2 0.2612 0.5935 0.1825 1.0
H H55 2 0.2733 0.1033 0.2159 1.0
H H56 2 0.2764 0.1511 0.7132 1.0
H H57 2 0.2774 0.4651 0.7023 1.0
H H58 2 0.2782 0.0944 0.5737 1.0
H H59 2 0.2907 0.0426 0.2616 1.0
H H60 2 0.2931 0.3221 0.8690 1.0
H H61 2 0.3037 0.2860 0.2219 1.0
H H62 2 0.3083 0.1814 0.8715 1.0
H H63 2 0.3110 0.9282 0.4962 1.0
H H64 2 0.3113 0.5895 0.0717 1.0
H H65 2 0.3129 0.8243 0.3965 1.0
H H66 2 0.3166 0.0325 0.8035 1.0
H H67 2 0.3166 0.4520 0.4843 1.0
H H68 2 0.3214 0.3423 0.5286 1.0
H H69 2 0.3315 0.5814 0.7127 1.0
H H70 2 0.3376 0.4253 0.3194 1.0
H H71 2 0.3392 0.0949 0.6820 1.0
H H72 2 0.3446 0.4534 0.0644 1.0
H H73 2 0.3532 0.3326 0.7229 1.0
H H74 2 0.3543 0.7864 0.8265 1.0
H H75 2 0.3559 0.6700 0.3738 1.0
H H76 2 0.3605 0.7797 0.5415 1.0
H H77 2 0.3661 0.0537 0.0211 1.0
H H78 2 0.3735 0.4830 0.1417 1.0
H H79 2 0.3820 0.6488 0.2095 1.0
H H80 2 0.3971 0.0241 0.3863 1.0
H H81 2 0.4019 0.8067 0.0379 1.0
H H82 2 0.4027 0.3030 0.5383 1.0
H H83 2 0.4085 0.2685 0.0420 1.0
H H84 2 0.4166 0.0738 0.1842 1.0
H H85 2 0.4328 0.9476 0.3475 1.0
H H86 2 0.4372 0.2965 0.3284 1.0
H H87 2 0.4405 0.4182 0.5551 1.0
H H88 2 0.4573 0.9846 0.4252 1.0
H H89 2 0.4579 0.7030 0.4918 1.0
H H90 2 0.4670 0.7806 0.7213 1.0
H H91 2 0.4791 0.1587 0.9741 1.0
H H92 2 0.4823 0.9209 0.0520 1.0
H H93 2 0.4836 0.6209 0.0551 1.0
H H94 2 0.4838 0.3506 0.8680 1.0
H H95 2 0.4865 0.8288 0.2174 1.0
H H96 2 0.4872 0.7179 0.0999 1.0
H H97 2 0.4925 0.9786 0.2123 1.0
H H98 2 0.4962 0.4818 0.7154 1.0
H H99 2 0.4991 0.1817 0.6299 1.0
C C100 2 0.0163 0.5763 0.3076 1.0
C C101 2 0.0218 0.2264 0.3244 1.0
C C102 2 0.0267 0.1353 0.9733 1.0
C C103 2 0.0272 0.7623 0.3536 1.0
C C104 2 0.0274 0.6936 0.5775 1.0
C C105 2 0.0359 0.7267 0.6467 1.0
C C106 2 0.0396 0.2902 0.4620 1.0
C C107 2 0.0523 0.1392 0.0446 1.0
C C108 2 0.0546 0.1574 0.8044 1.0
C C109 2 0.0569 0.4617 0.8826 1.0
C C110 2 0.0632 0.0718 0.8061 1.0
C C111 2 0.0666 0.3238 0.6465 1.0
C C112 2 0.0733 0.4181 0.6694 1.0
C C113 2 0.0780 0.3763 0.8908 1.0
C C114 2 0.0868 0.6407 0.5472 1.0
C C115 2 0.0886 0.2123 0.3646 1.0
C C116 2 0.0979 0.2435 0.4332 1.0
C C117 2 0.1091 0.6359 0.4761 1.0
C C118 2 0.1094 0.6624 0.3073 1.0
C C119 2 0.1148 0.7089 0.8650 1.0
C C120 2 0.1175 0.7572 0.3308 1.0
C C121 2 0.1273 0.3446 0.8299 1.0
C C122 2 0.1364 0.7363 0.9336 1.0
C C123 2 0.1393 0.2524 0.8287 1.0
C C124 2 0.1489 0.4082 0.9557 1.0
C C125 2 0.1559 0.9884 0.6101 1.0
C C126 2 0.1580 0.0794 0.8316 1.0
C C127 2 0.1640 0.1913 0.0762 1.0
C C128 2 0.1675 0.9862 0.8340 1.0
C C129 2 0.1763 0.5121 0.6695 1.0
C C130 2 0.1825 0.1573 0.6052 1.0
C C131 2 0.1863 0.2207 0.1456 1.0
C C132 2 0.1957 0.7273 0.8247 1.0
C C133 2 0.2001 0.9930 0.9057 1.0
C C134 2 0.2057 0.5079 0.5989 1.0
C C135 2 0.2205 0.8501 0.3331 1.0
C C136 2 0.2226 0.4582 0.2884 1.0
C C137 2 0.2348 0.2594 0.8533 1.0
C C138 2 0.2375 0.0956 0.6116 1.0
C C139 2 0.2415 0.7838 0.9622 1.0
C C140 2 0.2441 0.1746 0.8548 1.0
C C141 2 0.2467 0.7404 0.1488 1.0
C C142 2 0.2487 0.2105 0.0379 1.0
C C143 2 0.2488 0.9741 0.7900 1.0
C C144 2 0.2491 0.8305 0.1474 1.0
C C145 2 0.2602 0.9110 0.4591 1.0
C C146 2 0.2674 0.5233 0.7156 1.0
C C147 2 0.2695 0.0404 0.2171 1.0
C C148 2 0.2896 0.2667 0.1758 1.0
C C149 2 0.2933 0.4849 0.4053 1.0
C C150 2 0.2999 0.7743 0.8535 1.0
C C151 2 0.3014 0.8814 0.3947 1.0
C C152 2 0.3111 0.0166 0.0992 1.0
C C153 2 0.3144 0.1415 0.6758 1.0
C C154 2 0.3194 0.4797 0.3338 1.0
C C155 2 0.3248 0.8040 0.9230 1.0
C C156 2 0.3303 0.4832 0.1062 1.0
C C157 2 0.3314 0.6389 0.1738 1.0
C C158 2 0.3355 0.7379 0.1746 1.0
C C159 2 0.3414 0.9210 0.1706 1.0
C C160 2 0.3439 0.0197 0.1700 1.0
C C161 2 0.3527 0.2564 0.0678 1.0
C C162 2 0.3560 0.5907 0.1081 1.0
C C163 2 0.3722 0.2838 0.1364 1.0
C C164 2 0.3936 0.3549 0.5257 1.0
C C165 2 0.4013 0.7645 0.5674 1.0
C C166 2 0.4053 0.7876 0.6360 1.0
C C167 2 0.4069 0.9673 0.3878 1.0
C C168 2 0.4093 0.2403 0.6760 1.0
C C169 2 0.4107 0.3316 0.7024 1.0
C C170 2 0.4148 0.5778 0.3308 1.0
C C171 2 0.4149 0.6691 0.3554 1.0
C C172 2 0.4188 0.3567 0.4557 1.0
C C173 2 0.4268 0.8286 0.1991 1.0
C C174 2 0.4303 0.9191 0.1965 1.0
C C175 2 0.4369 0.8554 0.9532 1.0
C C176 2 0.4596 0.7180 0.5379 1.0
C C177 2 0.4628 0.8561 0.0236 1.0
C C178 2 0.4652 0.7649 0.6753 1.0
C C179 2 0.4713 0.6502 0.0978 1.0
C C180 2 0.4778 0.2815 0.3547 1.0
C C181 2 0.4800 0.3063 0.4241 1.0
C C182 2 0.4974 0.4218 0.6984 1.0
C C183 2 0.4981 0.2417 0.6474 1.0
N N184 2 0.0180 0.9021 0.9177 1.0
N N185 2 0.1158 0.6004 0.5859 1.0
N N186 2 0.1226 0.9519 0.9442 1.0
N N187 2 0.1706 0.5500 0.5601 1.0
N N188 2 0.3335 0.4472 0.4446 1.0
N N189 2 0.3882 0.0550 0.0597 1.0
N N190 2 0.3911 0.3998 0.4186 1.0
N N191 2 0.4938 0.1032 0.0851 1.0
Cl Cl192 2 0.0162 0.3498 0.1712 1.0
Cl Cl193 2 0.1622 0.1552 0.3282 1.0
Cl Cl194 2 0.3341 0.8467 0.6736 1.0
Cl Cl195 2 0.4979 0.6587 0.8255 1.0
O O196 2 0.2171 0.9776 0.0768 1.0
O O197 2 0.2391 0.5247 0.4284 1.0
O O198 2 0.2576 0.4655 0.5758 1.0
O O199 2 0.2938 0.0364 0.9293 1.0
]
|
[0.389,0.273,0.158,0.486,0.216,0.295,0.196,0.156,0.398,0.397,0.363,0.313,0.83,0.335,0.327,0.495,0.327,0.606,0.461,0.651,1.0,0.992,0.991,0.858,0.855,0.814,0.766,0.734,0.732,0.677,0.505,0.457,0.439,0.407,0.401,0.401,0.389,0.386,0.383,0.363]
|
COD
|
2217723
|
K4MoO14S3
|
data_[K16Mo4S12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5931]
_cell_length_b [17.1276]
_cell_length_c [10.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K4MoS3O14]
_chemical_formula_sum '[K16 Mo4 S12 O56]'
_cell_volume [1367.2583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0632 0.5887 0.2592 1.0
K K1 8 0.2434 0.6084 0.8935 1.0
Mo Mo2 4 0.1769 0.7500 0.5659 1.0
S S3 8 0.2338 0.0657 0.0616 1.0
S S4 4 0.1230 0.2500 0.5979 1.0
O O5 8 0.1025 0.0881 0.1559 1.0
O O6 8 0.1303 0.6332 0.5514 1.0
O O7 8 0.1603 0.0556 0.9341 1.0
O O8 8 0.1668 0.0028 0.6019 1.0
O O9 8 0.2089 0.1787 0.6390 1.0
O O10 4 0.0684 0.7500 0.3651 1.0
O O11 4 0.1095 0.2500 0.4531 1.0
O O12 4 0.1129 0.2500 0.0135 1.0
O O13 4 0.1895 0.7500 0.7263 1.0
]
|
[0.58,0.348,0.26,0.313,0.712,0.407,0.196,0.535,0.285,0.5,0.332,0.611,0.92,0.69,0.419,0.115,0.797,0.173,0.35,0.921,1.0,0.416,0.368,0.332,0.289,0.251,0.244,0.237,0.23,0.219,0.214,0.209,0.191,0.191,0.172,0.161,0.16,0.155,0.147,0.144]
|
COD
|
2235576
|
C20H28N2O6S2
|
data_[H112C80S8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1350]
_cell_length_b [9.2200]
_cell_length_c [21.4520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C10SNO3]
_chemical_formula_sum '[H112 C80 S8 N8 O24]'
_cell_volume [2197.8221]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0129 0.1338 0.6855 1.0
H H1 8 0.0374 0.3712 0.0202 1.0
H H2 8 0.0790 0.2387 0.7850 1.0
H H3 8 0.1116 0.1648 0.9763 1.0
H H4 8 0.1127 0.0518 0.3631 1.0
H H5 8 0.1140 0.4980 0.2255 1.0
H H6 8 0.1153 0.2020 0.1911 1.0
H H7 8 0.1528 0.1126 0.4973 1.0
H H8 8 0.1933 0.0008 0.1452 1.0
H H9 8 0.1981 0.0839 0.8619 1.0
H H10 8 0.1986 0.3574 0.6257 1.0
H H11 8 0.2173 0.4527 0.4934 1.0
H H12 8 0.2314 0.1430 0.5592 1.0
H H13 8 0.2461 0.3184 0.6939 1.0
C C14 8 0.0377 0.1465 0.7798 1.0
C C15 8 0.0678 0.2962 0.0456 1.0
C C16 8 0.0681 0.3073 0.1097 1.0
C C17 8 0.1131 0.1730 0.0196 1.0
C C18 8 0.1151 0.1953 0.1478 1.0
C C19 8 0.1609 0.0611 0.0563 1.0
C C20 8 0.1610 0.0752 0.1200 1.0
C C21 8 0.1728 0.0037 0.3397 1.0
C C22 8 0.2115 0.0726 0.5272 1.0
C C23 8 0.2215 0.3981 0.6665 1.0
S S24 8 0.0116 0.4638 0.1447 1.0
N N25 8 0.1163 0.4671 0.6906 1.0
O O26 8 0.0174 0.4345 0.9039 1.0
O O27 8 0.0805 0.4177 0.3160 1.0
O O28 8 0.1236 0.0318 0.7794 1.0
]
|
[0.283,0.42,0.279,0.329,0.29,0.279,0.436,0.277,0.416,0.475,0.471,0.729,0.218,0.184,0.451,0.624,0.597,0.699,0.479,0.42,1.0,0.953,0.947,0.553,0.45,0.406,0.399,0.316,0.314,0.29,0.29,0.27,0.247,0.211,0.206,0.198,0.197,0.196,0.184,0.182]
|
COD
|
2227019
|
C14H8N4S6
|
data_[H16C28S12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3055]
_cell_length_b [8.5193]
_cell_length_c [15.3860]
_cell_angle_alpha [82.5200]
_cell_angle_beta [76.9700]
_cell_angle_gamma [72.4300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C7S3N2]
_chemical_formula_sum '[H16 C28 S12 N8]'
_cell_volume [887.4202]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1782 0.3483 0.6230 1.0
H H1 2 0.1927 0.1205 0.3690 1.0
H H2 2 0.2004 0.3910 0.7153 1.0
H H3 2 0.2281 0.6505 0.6546 1.0
H H4 2 0.2928 0.9576 0.4210 1.0
H H5 2 0.3915 0.5113 0.6015 1.0
H H6 2 0.4040 0.0498 0.6742 1.0
H H7 2 0.4424 0.9433 0.2711 1.0
C C8 2 0.0123 0.2471 0.0061 1.0
C C9 2 0.0139 0.9367 0.2118 1.0
C C10 2 0.0448 0.8534 0.1331 1.0
C C11 2 0.0908 0.2702 0.0729 1.0
C C12 2 0.1460 0.3685 0.2155 1.0
C C13 2 0.1478 0.4373 0.6620 1.0
C C14 2 0.1865 0.6382 0.5316 1.0
C C15 2 0.2172 0.7452 0.0990 1.0
C C16 2 0.2516 0.5640 0.6148 1.0
C C17 2 0.3135 0.0579 0.3880 1.0
C C18 2 0.3151 0.2540 0.1851 1.0
C C19 2 0.3623 0.1552 0.4465 1.0
C C20 2 0.3844 0.7021 0.1403 1.0
C C21 2 0.4763 0.0134 0.3061 1.0
S S22 2 0.0411 0.5901 0.8455 1.0
S S23 2 0.1152 0.4854 0.3058 1.0
S S24 2 0.1488 0.1120 0.9221 1.0
S S25 2 0.2331 0.6526 0.0026 1.0
S S26 2 0.3323 0.1672 0.0846 1.0
S S27 2 0.4774 0.8091 0.7656 1.0
N N28 2 0.0141 0.9946 0.7255 1.0
N N29 2 0.1328 0.6956 0.4678 1.0
N N30 2 0.4075 0.2289 0.4902 1.0
N N31 2 0.4850 0.3325 0.8257 1.0
]
|
[0.3,0.266,0.318,0.343,0.412,0.334,0.411,0.578,0.619,0.385,0.412,0.285,0.633,0.407,0.54,0.501,0.344,0.327,0.484,0.339,1.0,0.348,0.344,0.269,0.247,0.235,0.223,0.222,0.22,0.215,0.206,0.194,0.175,0.167,0.162,0.161,0.155,0.155,0.155,0.15]
|
COD
|
2234284
|
C15H14O3S
|
data_[H112C120S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.1981]
_cell_length_b [22.8430]
_cell_length_c [11.5555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C15SO3]
_chemical_formula_sum '[H112 C120 S8 O24]'
_cell_volume [2691.9138]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0031 0.6580 0.0910 1.0
H H1 8 0.0590 0.5188 0.3998 1.0
H H2 8 0.0623 0.0524 0.7562 1.0
H H3 8 0.0669 0.1344 0.0742 1.0
H H4 8 0.0826 0.1987 0.7799 1.0
H H5 8 0.0902 0.7017 0.4714 1.0
H H6 8 0.1026 0.6158 0.8894 1.0
H H7 8 0.1093 0.0545 0.2786 1.0
H H8 8 0.1135 0.5458 0.0354 1.0
H H9 8 0.1567 0.2342 0.6841 1.0
H H10 8 0.1646 0.7243 0.1344 1.0
H H11 8 0.1854 0.1012 0.3517 1.0
H H12 8 0.2176 0.0931 0.2201 1.0
H H13 8 0.2201 0.5208 0.5372 1.0
C C14 8 0.0200 0.1524 0.1333 1.0
C C15 8 0.0219 0.6662 0.1681 1.0
C C16 8 0.0470 0.1378 0.2467 1.0
C C17 8 0.0743 0.6926 0.3942 1.0
C C18 8 0.1183 0.7063 0.1939 1.0
C C19 8 0.1261 0.0087 0.8977 1.0
C C20 8 0.1283 0.0509 0.8117 1.0
C C21 8 0.1467 0.7200 0.3077 1.0
C C22 8 0.1491 0.0925 0.2770 1.0
C C23 8 0.1686 0.2074 0.7484 1.0
C C24 8 0.1715 0.5891 0.8919 1.0
C C25 8 0.1777 0.5470 0.9782 1.0
C C26 8 0.2226 0.0076 0.9795 1.0
C C27 8 0.2302 0.0905 0.8099 1.0
C C28 8 0.2493 0.7375 0.8414 1.0
S S29 8 0.2403 0.1416 0.6961 1.0
O O30 8 0.1240 0.6519 0.6733 1.0
O O31 8 0.1572 0.1214 0.6037 1.0
O O32 8 0.2277 0.2260 0.9416 1.0
]
|
[0.193,0.214,0.17,0.26,0.274,0.293,0.212,0.29,0.336,0.312,0.129,0.482,0.086,0.214,0.172,0.389,0.401,0.262,0.316,0.29,1.0,0.893,0.78,0.529,0.486,0.35,0.304,0.265,0.249,0.226,0.209,0.195,0.194,0.17,0.168,0.167,0.166,0.152,0.151,0.148]
|
COD
|
2231426
|
C16H15N3O2S
|
data_[H120C128S8N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [28.2545]
_cell_length_b [11.9135]
_cell_length_c [9.3739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C16SN3O2]
_chemical_formula_sum '[H120 C128 S8 N24 O16]'
_cell_volume [3154.8523]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0000 0.1470 0.1046 1.0
H H1 8 0.0096 0.3741 0.1026 1.0
H H2 8 0.0314 0.0956 0.9801 1.0
H H3 8 0.0467 0.4344 0.7400 1.0
H H4 8 0.0492 0.0864 0.1427 1.0
H H5 8 0.0501 0.2388 0.7469 1.0
H H6 8 0.0862 0.1397 0.5635 1.0
H H7 8 0.1122 0.4317 0.3587 1.0
H H8 8 0.1160 0.2361 0.3665 1.0
H H9 8 0.1414 0.1050 0.0160 1.0
H H10 8 0.1583 0.0054 0.4520 1.0
H H11 8 0.1695 0.2576 0.8348 1.0
H H12 8 0.1715 0.4903 0.6267 1.0
H H13 8 0.2471 0.4389 0.5535 1.0
H H14 8 0.2477 0.3004 0.7744 1.0
C C15 8 0.0324 0.1337 0.0728 1.0
C C16 8 0.0407 0.3527 0.0770 1.0
C C17 8 0.0576 0.2433 0.0589 1.0
C C18 8 0.0611 0.3945 0.6645 1.0
C C19 8 0.0631 0.2782 0.6687 1.0
C C20 8 0.0781 0.4231 0.0503 1.0
C C21 8 0.0801 0.4530 0.5503 1.0
C C22 8 0.0842 0.2192 0.5591 1.0
C C23 8 0.1000 0.3927 0.4384 1.0
C C24 8 0.1022 0.2765 0.4427 1.0
C C25 8 0.1631 0.3817 0.9833 1.0
C C26 8 0.1855 0.3186 0.8796 1.0
C C27 8 0.1864 0.4700 0.0519 1.0
C C28 8 0.2314 0.4992 0.0101 1.0
C C29 8 0.2315 0.3451 0.8419 1.0
C C30 8 0.2463 0.0625 0.0961 1.0
S S31 8 0.1904 0.0165 0.1538 1.0
N N32 8 0.1031 0.2442 0.0218 1.0
N N33 8 0.1156 0.3548 0.0183 1.0
N N34 8 0.1521 0.0325 0.0278 1.0
O O35 8 0.1765 0.0897 0.2680 1.0
O O36 8 0.1950 0.1013 0.6814 1.0
]
|
[0.677,0.251,0.139,0.376,0.914,0.278,0.513,0.221,0.453,0.548,0.521,0.416,0.687,0.797,0.873,0.621,0.345,0.281,0.541,0.481,1.0,0.629,0.627,0.542,0.505,0.5,0.478,0.417,0.377,0.361,0.341,0.232,0.209,0.207,0.197,0.191,0.179,0.179,0.166,0.163]
|
COD
|
2213201
|
C74H69AgCl2F4O4P4Sn
|
data_[Ag2Sn2P8H138C148Cl4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.7453]
_cell_length_b [14.7704]
_cell_length_c [21.1302]
_cell_angle_alpha [97.5820]
_cell_angle_beta [94.6410]
_cell_angle_gamma [105.5500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgSnP4H69C74Cl2(OF)4]
_chemical_formula_sum '[Ag2 Sn2 P8 H138 C148 Cl4 O8 F8]'
_cell_volume [3474.6233]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.1652 0.9560 0.7667 1.0
Sn Sn1 2 0.3038 0.5812 0.3110 0.5
Sn Sn2 2 0.3267 0.5922 0.3243 0.5
P P3 2 0.0138 0.1164 0.1836 1.0
P P4 2 0.0457 0.8669 0.6643 1.0
P P5 2 0.2598 0.1291 0.7791 1.0
P P6 2 0.3713 0.9447 0.7918 1.0
H H7 2 0.0118 0.9254 0.2100 0.5
H H8 2 0.0159 0.7163 0.0336 0.5
H H9 2 0.0162 0.3204 0.4202 0.5
H H10 2 0.0174 0.2732 0.2896 1.0
H H11 2 0.0279 0.3394 0.7195 0.5
H H12 2 0.0291 0.3134 0.4204 0.5
H H13 2 0.0344 0.0421 0.6489 0.5
H H14 2 0.0371 0.6035 0.9633 0.5
H H15 2 0.0381 0.9630 0.2956 0.5
H H16 2 0.0405 0.3779 0.0680 0.5
H H17 2 0.0405 0.9533 0.9521 0.5
H H18 2 0.0414 0.3349 0.7093 0.5
H H19 2 0.0536 0.6167 0.4958 0.5
H H20 2 0.0564 0.3065 0.1596 0.5
H H21 2 0.0564 0.8819 0.0437 0.5
H H22 2 0.0571 0.3247 0.6108 0.5
H H23 2 0.0687 0.1260 0.4696 0.5
H H24 2 0.0707 0.5785 0.8159 0.5
H H25 2 0.0745 0.6091 0.5001 0.5
H H26 2 0.0807 0.1048 0.0532 0.5
H H27 2 0.0902 0.4830 0.2061 0.5
H H28 2 0.0914 0.3172 0.6043 0.5
H H29 2 0.0958 0.8990 0.4125 0.5
H H30 2 0.0971 0.5302 0.6067 0.5
H H31 2 0.0987 0.5350 0.3977 0.5
H H32 2 0.1048 0.5438 0.6256 0.5
H H33 2 0.1077 0.5425 0.4001 0.5
H H34 2 0.1139 0.2576 0.7883 0.5
H H35 2 0.1146 0.5897 0.8006 0.5
H H36 2 0.1164 0.1279 0.8792 0.5
H H37 2 0.1216 0.2670 0.3413 1.0
H H38 2 0.1249 0.2655 0.7875 0.5
H H39 2 0.1261 0.9785 0.2087 0.5
H H40 2 0.1290 0.2221 0.9790 0.5
H H41 2 0.1300 0.8225 0.1900 0.5
H H42 2 0.1328 0.5003 0.2073 0.5
H H43 2 0.1405 0.8677 0.3421 0.5
H H44 2 0.1533 0.4021 0.0824 0.5
H H45 2 0.1626 0.0000 0.9919 0.5
H H46 2 0.1674 0.1495 0.2687 1.0
H H47 2 0.1704 0.2274 0.4168 0.5
H H48 2 0.1711 0.0306 0.5161 0.5
H H49 2 0.1723 0.2282 0.5709 0.5
H H50 2 0.1755 0.2421 0.2356 1.0
H H51 2 0.1780 0.2888 0.1460 0.5
H H52 2 0.1783 0.8357 0.8820 0.5
H H53 2 0.1895 0.6005 0.7324 0.5
H H54 2 0.1977 0.0860 0.9054 0.5
H H55 2 0.2029 0.7224 0.9456 0.5
H H56 2 0.2070 0.9015 0.4523 0.5
H H57 2 0.2081 0.8737 0.1474 0.5
H H58 2 0.2082 0.5962 0.7070 0.5
H H59 2 0.2174 0.1136 0.1134 0.5
H H60 2 0.2250 0.2299 0.5776 0.5
H H61 2 0.2263 0.8844 0.0389 0.5
H H62 2 0.2274 0.7045 0.4607 0.5
H H63 2 0.2300 0.1713 0.0098 0.5
H H64 2 0.2358 0.9319 0.5932 0.5
H H65 2 0.2401 0.7672 0.2918 0.5
H H66 2 0.2496 0.8744 0.8954 0.5
H H67 2 0.2583 0.1464 0.6397 0.5
H H68 2 0.2614 0.7834 0.6973 0.5
H H69 2 0.2633 0.0043 0.4761 0.5
H H70 2 0.2651 0.6887 0.4792 0.5
H H71 2 0.2744 0.9092 0.6177 0.5
H H72 2 0.2847 0.8031 0.9848 0.5
H H73 2 0.2895 0.3932 0.2334 0.5
H H74 2 0.2919 0.8651 0.1316 0.5
H H75 2 0.2956 0.3528 0.0147 0.5
H H76 2 0.2969 0.4514 0.7584 0.5
H H77 2 0.3007 0.1685 0.4782 0.5
H H78 2 0.3085 0.1605 0.6559 0.5
H H79 2 0.3087 0.9312 0.3284 0.5
H H80 2 0.3102 0.3794 0.2595 0.5
H H81 2 0.3155 0.4474 0.7933 0.5
H H82 2 0.3185 0.8621 0.5094 0.5
H H83 2 0.3208 0.0844 0.3479 0.5
H H84 2 0.3219 0.4354 0.1994 0.5
H H85 2 0.3273 0.7573 0.7268 0.5
H H86 2 0.3285 0.6844 0.6223 0.5
H H87 2 0.3340 0.1448 0.3292 0.5
H H88 2 0.3356 0.0107 0.0933 0.5
H H89 2 0.3356 0.3329 0.0296 0.5
H H90 2 0.3411 0.8127 0.3301 0.5
H H91 2 0.3422 0.4746 0.1920 0.5
H H92 2 0.3459 0.5146 0.7395 0.5
H H93 2 0.3524 0.5256 0.7126 0.5
H H94 2 0.3651 0.8387 0.5380 0.5
H H95 2 0.3753 0.1785 0.4986 0.5
H H96 2 0.3768 0.3239 0.8404 0.5
H H97 2 0.3831 0.6130 0.8126 0.5
H H98 2 0.3842 0.1878 0.0607 0.5
H H99 2 0.3978 0.0318 0.9229 0.5
H H100 2 0.4011 0.0458 0.2542 0.5
H H101 2 0.4044 0.3487 0.1492 0.5
H H102 2 0.4073 0.3064 0.1809 0.5
H H103 2 0.4073 0.6056 0.8480 0.5
H H104 2 0.4076 0.0015 0.2728 0.5
H H105 2 0.4089 0.0370 0.5227 0.5
H H106 2 0.4090 0.4092 0.9449 0.5
H H107 2 0.4099 0.2464 0.3856 0.5
H H108 2 0.4128 0.3771 0.7142 0.5
H H109 2 0.4137 0.1067 0.7178 1.0
H H110 2 0.4141 0.6744 0.6517 0.5
H H111 2 0.4151 0.3875 0.6875 0.5
H H112 2 0.4193 0.1165 0.1501 0.5
H H113 2 0.4265 0.5346 0.8451 0.5
H H114 2 0.4293 0.1099 0.5514 0.5
H H115 2 0.4371 0.2951 0.8506 0.5
H H116 2 0.4385 0.3239 0.2183 0.5
H H117 2 0.4388 0.7897 0.8250 0.5
H H118 2 0.4453 0.4632 0.3179 0.5
H H119 2 0.4470 0.9838 0.0202 0.5
H H120 2 0.4493 0.9586 0.3916 0.5
H H121 2 0.4497 0.3893 0.9504 0.5
H H122 2 0.4560 0.9265 0.2030 1.0
H H123 2 0.4646 0.0976 0.8513 1.0
H H124 2 0.4653 0.1976 0.7731 1.0
H H125 2 0.4674 0.3952 0.7611 0.5
H H126 2 0.4678 0.7720 0.0067 0.5
H H127 2 0.4693 0.2797 0.3909 0.5
H H128 2 0.4696 0.4930 0.3200 0.5
H H129 2 0.4740 0.9927 0.4068 0.5
H H130 2 0.4835 0.3244 0.5601 0.5
H H131 2 0.4880 0.7417 0.9223 0.5
H H132 2 0.4919 0.4010 0.7828 0.5
H H133 2 0.4921 0.8387 0.0199 0.5
H H134 2 0.4963 0.3471 0.2464 0.5
H H135 2 0.4979 0.2739 0.5880 0.5
H H136 2 0.4999 0.4553 0.1407 0.5
C C137 2 0.0022 0.2159 0.1379 0.5
C C138 2 0.0094 0.1699 0.1123 0.5
C C139 2 0.0095 0.7453 0.9965 0.5
C C140 2 0.0241 0.3107 0.0639 0.5
C C141 2 0.0241 0.8860 0.9481 0.5
C C142 2 0.0271 0.6495 0.9375 0.5
C C143 2 0.0335 0.8436 0.0024 0.5
C C144 2 0.0335 0.2683 0.1183 0.5
C C145 2 0.0336 0.0007 0.3769 0.5
C C146 2 0.0364 0.5555 0.7726 0.5
C C147 2 0.0415 0.7222 0.5654 0.5
C C148 2 0.0438 0.0535 0.3782 0.5
C C149 2 0.0522 0.4803 0.2441 0.5
C C150 2 0.0558 0.0982 0.3781 0.5
C C151 2 0.0566 0.5348 0.6595 0.5
C C152 2 0.0591 0.5275 0.6447 0.5
C C153 2 0.0601 0.2298 0.3057 1.0
C C154 2 0.0612 0.7119 0.5713 0.5
C C155 2 0.0626 0.5157 0.3594 0.5
C C156 2 0.0643 0.5119 0.3543 0.5
C C157 2 0.0651 0.9768 0.3403 0.5
C C158 2 0.0694 0.5628 0.7599 0.5
C C159 2 0.0747 0.3002 0.7033 0.5
C C160 2 0.0775 0.9427 0.1863 0.5
C C161 2 0.0833 0.0735 0.4437 0.5
C C162 2 0.0845 0.4913 0.2412 0.5
C C163 2 0.0860 0.3538 0.0896 0.5
C C164 2 0.0906 0.6807 0.5156 0.5
C C165 2 0.0920 0.2915 0.6387 0.5
C C166 2 0.0956 0.2995 0.6984 0.5
C C167 2 0.0956 0.8158 0.5943 0.5
C C168 2 0.0957 0.0515 0.1367 0.5
C C169 2 0.1006 0.2865 0.1274 0.5
C C170 2 0.1035 0.0292 0.1636 0.5
C C171 2 0.1065 0.0579 0.0723 0.5
C C172 2 0.1069 0.5685 0.7230 0.5
C C173 2 0.1109 0.9657 0.4134 0.5
C C174 2 0.1110 0.7874 0.8892 0.5
C C175 2 0.1151 0.6701 0.5240 0.5
C C176 2 0.1182 0.5196 0.3038 0.5
C C177 2 0.1200 0.1889 0.2513 1.0
C C178 2 0.1206 0.8010 0.6063 0.5
C C179 2 0.1251 0.5667 0.7043 0.5
C C180 2 0.1253 0.2890 0.6361 0.5
C C181 2 0.1256 0.7201 0.9270 0.5
C C182 2 0.1258 0.2516 0.7441 0.5
C C183 2 0.1259 0.9201 0.3680 0.5
C C184 2 0.1335 0.9829 0.1647 0.5
C C185 2 0.1348 0.5250 0.3047 0.5
C C186 2 0.1441 0.0169 0.4713 0.5
C C187 2 0.1452 0.2582 0.7449 0.5
C C188 2 0.1477 0.8816 0.1744 0.5
C C189 2 0.1552 0.9956 0.0359 0.5
C C190 2 0.1553 0.1608 0.4159 0.5
C C191 2 0.1604 0.2342 0.6150 0.5
C C192 2 0.1654 0.9402 0.4334 0.5
C C193 2 0.1822 0.9206 0.1282 0.5
C C194 2 0.1841 0.1810 0.8936 0.5
C C195 2 0.1915 0.2369 0.9530 0.5
C C196 2 0.1931 0.9270 0.0638 0.5
C C197 2 0.1938 0.7328 0.4947 0.5
C C198 2 0.1942 0.1943 0.7204 0.5
C C199 2 0.1988 0.8679 0.5734 0.5
C C200 2 0.1997 0.0545 0.1289 0.5
C C201 2 0.2047 0.2371 0.6202 0.5
C C202 2 0.2105 0.0282 0.4512 0.5
C C203 2 0.2115 0.1856 0.6559 0.5
C C204 2 0.2245 0.2064 0.7291 0.5
C C205 2 0.2253 0.6095 0.0986 0.5
C C206 2 0.2283 0.7173 0.5116 0.5
C C207 2 0.2326 0.1257 0.4524 0.5
C C208 2 0.2338 0.8483 0.5938 0.5
C C209 2 0.2406 0.1516 0.9134 0.5
C C210 2 0.2439 0.9069 0.1398 0.5
C C211 2 0.2479 0.8265 0.5236 0.5
C C212 2 0.2499 0.6690 0.1274 0.5
C C213 2 0.2543 0.1959 0.6667 0.5
C C214 2 0.2598 0.2023 0.9754 0.5
C C215 2 0.2694 0.6960 0.2005 0.5
C C216 2 0.2699 0.9934 0.1170 0.5
C C217 2 0.2756 0.2026 0.8555 0.5
C C218 2 0.2842 0.1969 0.8631 0.5
C C219 2 0.2877 0.8064 0.5465 0.5
C C220 2 0.2883 0.4406 0.4935 0.5
C C221 2 0.2905 0.3146 0.9741 0.5
C C222 2 0.2908 0.6481 0.1643 0.5
C C223 2 0.2977 0.4727 0.4304 0.5
C C224 2 0.3034 0.4748 0.5018 0.5
C C225 2 0.3072 0.7921 0.3236 0.5
C C226 2 0.3107 0.4593 0.4248 0.5
C C227 2 0.3225 0.2983 0.9872 0.5
C C228 2 0.3239 0.8618 0.9043 0.5
C C229 2 0.3435 0.7980 0.6919 0.5
C C230 2 0.3448 0.8194 0.9574 0.5
C C231 2 0.3470 0.2929 0.8748 0.5
C C232 2 0.3480 0.8896 0.3454 0.5
C C233 2 0.3640 0.4362 0.2236 0.5
C C234 2 0.3646 0.7312 0.3484 0.5
C C235 2 0.3661 0.3436 0.9369 0.5
C C236 2 0.3675 0.4201 0.2359 0.5
C C237 2 0.3721 0.4932 0.7483 0.5
C C238 2 0.3746 0.2803 0.8766 0.5
C C239 2 0.3811 0.4882 0.7745 0.5
C C240 2 0.3820 0.3362 0.9360 0.5
C C241 2 0.3834 0.7392 0.6474 0.5
C C242 2 0.3922 0.1165 0.3328 0.5
C C243 2 0.3987 0.8145 0.3649 0.5
C C244 2 0.3987 0.7894 0.7117 0.5
C C245 2 0.4118 0.8857 0.8643 0.5
C C246 2 0.4134 0.1312 0.7637 1.0
C C247 2 0.4137 0.9153 0.8648 0.5
C C248 2 0.4161 0.1594 0.3238 0.5
C C249 2 0.4161 0.9729 0.9227 0.5
C C250 2 0.4186 0.7304 0.3792 0.5
C C251 2 0.4239 0.8781 0.7286 0.5
C C252 2 0.4290 0.5027 0.2852 0.5
C C253 2 0.4307 0.5671 0.8069 0.5
C C254 2 0.4329 0.1803 0.5334 0.5
C C255 2 0.4352 0.5122 0.2808 0.5
C C256 2 0.4401 0.3769 0.1939 0.5
C C257 2 0.4405 0.8291 0.8646 0.5
C C258 2 0.4438 0.0673 0.2882 0.5
C C259 2 0.4451 0.2128 0.3552 0.5
C C260 2 0.4453 0.9444 0.9805 0.5
C C261 2 0.4462 0.9261 0.3919 0.5
C C262 2 0.4503 0.7402 0.6671 0.5
C C263 2 0.4516 0.8857 0.7341 0.5
C C264 2 0.4528 0.0962 0.5477 0.5
C C265 2 0.4528 0.3653 0.2102 0.5
C C266 2 0.4534 0.4326 0.7272 0.5
C C267 2 0.4535 0.8010 0.9704 0.5
C C268 2 0.4560 0.1006 0.2793 0.5
C C269 2 0.4575 0.5698 0.8265 0.5
C C270 2 0.4585 0.1751 0.0696 0.5
C C271 2 0.4611 0.4297 0.7478 0.5
C C272 2 0.4616 0.0706 0.8055 1.0
C C273 2 0.4628 0.7677 0.3950 0.5
C C274 2 0.4629 0.9012 0.4014 0.5
C C275 2 0.4697 0.8006 0.9224 0.5
C C276 2 0.4721 0.8582 0.9804 0.5
C C277 2 0.4794 0.1328 0.1227 0.5
C C278 2 0.4964 0.1348 0.5833 0.5
C C279 2 0.4965 0.2395 0.3605 0.5
C C280 2 0.4972 0.2670 0.5699 0.5
Cl Cl281 2 0.0997 0.6435 0.1041 0.5
Cl Cl282 2 0.2833 0.5241 0.0652 0.5
Cl Cl283 2 0.3641 0.3912 0.5195 0.5
Cl Cl284 2 0.3929 0.5095 0.5538 0.5
O O285 2 0.2339 0.7636 0.2241 0.5
O O286 2 0.2710 0.6059 0.2095 0.5
O O287 2 0.2743 0.3977 0.3921 0.5
O O288 2 0.3060 0.3869 0.3860 0.5
O O289 2 0.3200 0.5560 0.4207 0.5
O O290 2 0.3210 0.6452 0.2283 0.5
O O291 2 0.3313 0.5416 0.4116 0.5
O O292 2 0.3684 0.7266 0.1707 0.5
F F293 2 0.1086 0.5710 0.0934 0.5
F F294 2 0.1830 0.4559 0.5093 0.5
F F295 2 0.2002 0.4661 0.5251 0.5
F F296 2 0.2367 0.6816 0.0637 0.5
F F297 2 0.2678 0.3484 0.5017 0.5
F F298 2 0.2868 0.5924 0.1070 0.5
F F299 2 0.3208 0.7336 0.0968 0.5
F F300 2 0.3817 0.5544 0.5354 0.5
]
|
[0.228,0.235,0.235,0.217,0.155,0.219,0.21,0.253,0.264,0.519,0.236,0.25,0.494,0.204,0.396,0.351,0.37,0.441,0.328,0.546,1.0,0.963,0.919,0.892,0.838,0.812,0.678,0.662,0.655,0.645,0.637,0.624,0.597,0.573,0.546,0.531,0.522,0.519,0.515,0.511]
|
COD
|
2015499
|
C13H12Fe
|
data_[Fe4H48C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8232]
_cell_length_b [10.3192]
_cell_length_c [11.1465]
_cell_angle_alpha [76.4310]
_cell_angle_beta [86.7400]
_cell_angle_gamma [70.5270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH12C13]
_chemical_formula_sum '[Fe4 H48 C52]'
_cell_volume [1035.2478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2377 0.7389 0.4802 1.0
Fe Fe1 2 0.2962 0.3212 0.1130 1.0
H H2 2 0.0037 0.7395 0.6159 1.0
H H3 2 0.0418 0.9937 0.3885 1.0
H H4 2 0.0452 0.3483 0.0101 1.0
H H5 2 0.0667 0.5891 0.4592 1.0
H H6 2 0.0844 0.9221 0.8772 1.0
H H7 2 0.0985 0.4897 0.2353 1.0
H H8 2 0.1380 0.8314 0.2447 1.0
H H9 2 0.1488 0.1895 0.7436 1.0
H H10 2 0.1761 0.9654 0.9615 1.0
H H11 2 0.1781 0.1180 0.1409 1.0
H H12 2 0.2186 0.4370 0.8762 1.0
H H13 2 0.2280 0.2752 0.6474 1.0
H H14 2 0.2322 0.7027 0.7268 1.0
H H15 2 0.2485 0.8984 0.8516 1.0
H H16 2 0.2519 0.2539 0.3577 1.0
H H17 2 0.3177 0.1453 0.7483 1.0
H H18 2 0.3318 0.4638 0.4752 1.0
H H19 2 0.4045 0.7224 0.2803 1.0
H H20 2 0.4319 0.0588 0.0914 1.0
H H21 2 0.4326 0.5327 0.6406 1.0
H H22 2 0.4638 0.2555 0.9254 1.0
H H23 2 0.4764 0.8147 0.4467 1.0
H H24 2 0.4865 0.5785 0.8756 1.0
H H25 2 0.4941 0.7886 0.7114 1.0
C C26 2 0.0953 0.6810 0.6018 1.0
C C27 2 0.1309 0.5963 0.5134 1.0
C C28 2 0.1379 0.9400 0.3825 1.0
C C29 2 0.1442 0.3022 0.0091 1.0
C C30 2 0.1779 0.8978 0.9147 1.0
C C31 2 0.1923 0.8481 0.3014 1.0
C C32 2 0.1976 0.4486 0.2288 1.0
C C33 2 0.2153 0.7571 0.9965 1.0
C C34 2 0.2184 0.1737 0.0819 1.0
C C35 2 0.2237 0.6602 0.6640 1.0
C C36 2 0.2336 0.1830 0.6949 1.0
C C37 2 0.2405 0.3517 0.9345 1.0
C C38 2 0.2432 0.0898 0.6116 1.0
C C39 2 0.2469 0.6439 0.0639 1.0
C C40 2 0.2501 0.0164 0.5427 1.0
C C41 2 0.2566 0.9357 0.4531 1.0
C C42 2 0.2794 0.5260 0.5227 1.0
C C43 2 0.2842 0.3153 0.2973 1.0
C C44 2 0.2894 0.5089 0.1478 1.0
C C45 2 0.3360 0.5650 0.6154 1.0
C C46 2 0.3425 0.7867 0.3216 1.0
C C47 2 0.3590 0.1409 0.0546 1.0
C C48 2 0.3775 0.2506 0.9618 1.0
C C49 2 0.3832 0.8390 0.4153 1.0
C C50 2 0.4274 0.2915 0.2585 1.0
C C51 2 0.4319 0.4101 0.1660 1.0
]
|
[0.164,0.181,0.2,0.182,0.246,0.208,0.278,0.243,0.23,0.276,0.62,0.141,0.621,0.278,0.553,0.41,0.138,0.23,0.432,0.509,1.0,0.752,0.702,0.555,0.554,0.529,0.504,0.502,0.477,0.471,0.467,0.463,0.46,0.429,0.381,0.377,0.367,0.358,0.35,0.349]
|
COD
|
2222743
|
C24H32N20O16Pb2S8
|
data_[H32Pb2C24S8N20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2387]
_cell_length_b [9.6962]
_cell_length_c [13.5636]
_cell_angle_alpha [105.7310]
_cell_angle_beta [90.3770]
_cell_angle_gamma [97.0720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16PbC12S4(N5O4)2]
_chemical_formula_sum '[H32 Pb2 C24 S8 N20 O16]'
_cell_volume [1159.6089]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0104 0.3441 0.4233 1.0
H H1 2 0.0185 0.3050 0.0507 0.5
H H2 2 0.0193 0.9627 0.9447 0.5
H H3 2 0.0613 0.5979 0.3009 1.0
H H4 2 0.0941 0.5832 0.6138 1.0
H H5 2 0.0971 0.0753 0.1816 1.0
H H6 2 0.0975 0.1313 0.9054 1.0
H H7 2 0.0980 0.7961 0.9462 0.5
H H8 2 0.1232 0.1580 0.8152 1.0
H H9 2 0.1288 0.0619 0.0459 0.5
H H10 2 0.1761 0.5443 0.3564 1.0
H H11 2 0.1852 0.2369 0.2254 1.0
H H12 2 0.1940 0.9227 0.8867 1.0
H H13 2 0.2573 0.4198 0.9625 1.0
H H14 2 0.2759 0.8556 0.7997 1.0
H H15 2 0.3414 0.1055 0.5947 1.0
H H16 2 0.4097 0.8281 0.3476 1.0
H H17 2 0.4276 0.2442 0.9039 1.0
Pb Pb18 2 0.4870 0.6155 0.6787 1.0
C C19 2 0.1836 0.7777 0.5954 1.0
C C20 2 0.2007 0.5091 0.2119 1.0
C C21 2 0.2493 0.0720 0.2691 1.0
C C22 2 0.2503 0.4381 0.0331 1.0
C C23 2 0.3086 0.0124 0.5981 1.0
C C24 2 0.3355 0.3902 0.0933 1.0
C C25 2 0.3590 0.8072 0.9132 1.0
C C26 2 0.3759 0.9037 0.3282 1.0
C C27 2 0.3899 0.9299 0.6327 1.0
C C28 2 0.4521 0.2994 0.0586 1.0
C C29 2 0.4582 0.0295 0.3302 1.0
C C30 2 0.4800 0.2367 0.9606 1.0
S S31 2 0.1267 0.5374 0.1034 1.0
S S32 2 0.1358 0.9252 0.5608 1.0
S S33 2 0.2008 0.9016 0.2849 1.0
S S34 2 0.3749 0.8584 0.0454 1.0
N N35 2 0.0871 0.6584 0.5851 1.0
N N36 2 0.1492 0.5684 0.3050 1.0
N N37 2 0.1501 0.1384 0.2314 1.0
N N38 2 0.2286 0.4032 0.7496 1.0
N N39 2 0.2533 0.8467 0.8649 1.0
N N40 2 0.2813 0.3333 0.4915 1.0
N N41 2 0.3075 0.4293 0.1959 1.0
N N42 2 0.3185 0.7947 0.6333 1.0
N N43 2 0.3856 0.1266 0.2963 1.0
N N44 2 0.4568 0.7265 0.8682 1.0
O O45 2 0.0070 0.7840 0.9550 0.5
O O46 2 0.0480 0.0320 0.0120 0.5
O O47 2 0.1081 0.0901 0.8444 1.0
O O48 2 0.1189 0.3242 0.7619 1.0
O O49 2 0.1759 0.2579 0.5126 1.0
O O50 2 0.2140 0.5085 0.7141 1.0
O O51 2 0.2622 0.4100 0.4368 1.0
O O52 2 0.3536 0.3809 0.7694 1.0
O O53 2 0.4074 0.3241 0.5214 1.0
]
|
[0.436,0.358,0.243,0.247,0.233,0.148,0.317,0.314,0.441,0.405,0.325,0.343,0.306,0.321,0.32,0.38,0.107,0.207,0.432,0.351,1.0,0.856,0.793,0.782,0.747,0.645,0.644,0.641,0.628,0.591,0.569,0.529,0.525,0.52,0.507,0.473,0.471,0.462,0.458,0.456]
|
COD
|
2223659
|
C18H16O4
|
data_[H32C36O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8199]
_cell_length_b [11.7014]
_cell_length_c [13.6176]
_cell_angle_alpha [77.3290]
_cell_angle_beta [88.5820]
_cell_angle_gamma [79.0390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C9O2]
_chemical_formula_sum '[H32 C36 O8]'
_cell_volume [735.5368]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0128 0.3781 0.3009 1.0
H H1 2 0.0191 0.2633 0.8731 1.0
H H2 2 0.0408 0.6055 0.5307 1.0
H H3 2 0.0814 0.9433 0.7187 1.0
H H4 2 0.1111 0.4814 0.1732 1.0
H H5 2 0.1808 0.4816 0.0601 1.0
H H6 2 0.1906 0.0462 0.1408 1.0
H H7 2 0.2247 0.8870 0.0642 1.0
H H8 2 0.2807 0.3210 0.3710 1.0
H H9 2 0.3000 0.9171 0.5168 1.0
H H10 2 0.3090 0.7007 0.9334 1.0
H H11 2 0.3558 0.1776 0.2524 1.0
H H12 2 0.4096 0.2945 0.0137 1.0
H H13 2 0.4106 0.5456 0.3343 1.0
H H14 2 0.4135 0.4948 0.1331 1.0
H H15 2 0.4469 0.8142 0.9028 1.0
C C16 2 0.0334 0.1991 0.8422 1.0
C C17 2 0.0713 0.0072 0.7499 1.0
C C18 2 0.0918 0.9856 0.1668 1.0
C C19 2 0.1124 0.8903 0.1204 1.0
C C20 2 0.1460 0.3048 0.3265 1.0
C C21 2 0.1471 0.6616 0.5000 1.0
C C22 2 0.1479 0.7627 0.5377 1.0
C C23 2 0.2034 0.1946 0.7580 1.0
C C24 2 0.2208 0.0978 0.7132 1.0
C C25 2 0.2550 0.4576 0.1278 1.0
C C26 2 0.2946 0.2597 0.2423 1.0
C C27 2 0.3038 0.8487 0.4922 1.0
C C28 2 0.3046 0.6452 0.4173 1.0
C C29 2 0.3486 0.3243 0.1545 1.0
C C30 2 0.3612 0.2889 0.7165 1.0
C C31 2 0.4623 0.8295 0.4105 1.0
C C32 2 0.4708 0.7286 0.3698 1.0
C C33 2 0.4845 0.7288 0.9241 1.0
O O34 2 0.0013 0.7859 0.6195 1.0
O O35 2 0.2991 0.5478 0.3806 1.0
O O36 2 0.3511 0.3775 0.7542 1.0
O O37 2 0.3840 0.0846 0.6308 1.0
]
|
[0.296,0.249,0.259,0.309,0.61,0.309,0.247,0.176,0.175,0.274,0.48,0.258,0.241,0.428,0.533,0.502,0.53,0.614,0.539,0.148,1.0,0.247,0.237,0.166,0.121,0.106,0.098,0.093,0.09,0.089,0.086,0.079,0.067,0.063,0.06,0.06,0.056,0.053,0.052,0.047]
|
COD
|
2235383
|
C26H27BrN2O
|
data_[H54C52Br2N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4425]
_cell_length_b [11.2544]
_cell_length_c [11.7035]
_cell_angle_alpha [106.6350]
_cell_angle_beta [104.2890]
_cell_angle_gamma [113.5580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C26BrN2O]
_chemical_formula_sum '[H54 C52 Br2 N4 O2]'
_cell_volume [1101.1361]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0066 0.5283 0.6168 1.0
H H1 2 0.0098 0.9842 0.8081 1.0
H H2 2 0.0416 0.4479 0.0837 1.0
H H3 2 0.0553 0.2535 0.6543 1.0
H H4 2 0.0662 0.2649 0.2265 1.0
H H5 2 0.0955 0.2262 0.8543 1.0
H H6 2 0.1042 0.3057 0.3782 1.0
H H7 2 0.1122 0.3791 0.6084 1.0
H H8 2 0.1381 0.9243 0.9552 1.0
H H9 2 0.1447 0.7265 0.5409 1.0
H H10 2 0.1477 0.7146 0.1266 1.0
H H11 2 0.1532 0.4181 0.7602 1.0
H H12 2 0.2186 0.5085 0.2753 1.0
H H13 2 0.2289 0.8920 0.3269 1.0
H H14 2 0.2295 0.9642 0.6858 1.0
H H15 2 0.2371 0.3268 0.3274 1.0
H H16 2 0.2617 0.7031 0.7639 1.0
H H17 2 0.2897 0.1276 0.3678 1.0
H H18 2 0.2963 0.2016 0.7282 1.0
H H19 2 0.3240 0.2831 0.5687 1.0
H H20 2 0.3452 0.1032 0.1491 1.0
H H21 2 0.3801 0.7784 0.4442 1.0
H H22 2 0.3960 0.8684 0.1567 1.0
H H23 2 0.4070 0.8122 0.5936 1.0
H H24 2 0.4287 0.5528 0.7764 1.0
H H25 2 0.4522 0.8631 0.9741 1.0
H H26 2 0.4564 0.4597 0.2892 1.0
C C27 2 0.0337 0.4968 0.3192 1.0
C C28 2 0.0586 0.6152 0.9273 1.0
C C29 2 0.0753 0.3510 0.6710 1.0
C C30 2 0.0900 0.6096 0.8177 1.0
C C31 2 0.0963 0.0579 0.8865 1.0
C C32 2 0.1435 0.3318 0.3159 1.0
C C33 2 0.1471 0.2010 0.9135 1.0
C C34 2 0.1716 0.7117 0.0529 1.0
C C35 2 0.1719 0.0225 0.9743 1.0
C C36 2 0.1796 0.4851 0.3405 1.0
C C37 2 0.1849 0.7514 0.4768 1.0
C C38 2 0.2206 0.9033 0.5017 1.0
C C39 2 0.2381 0.7042 0.8374 1.0
C C40 2 0.2408 0.9542 0.4083 1.0
C C41 2 0.2419 0.9969 0.6207 1.0
C C42 2 0.2741 0.3069 0.0280 1.0
C C43 2 0.2781 0.0947 0.4329 1.0
C C44 2 0.2812 0.1383 0.6459 1.0
C C45 2 0.2961 0.1291 0.0890 1.0
C C46 2 0.2984 0.1870 0.5518 1.0
C C47 2 0.2997 0.5965 0.4744 1.0
C C48 2 0.3185 0.8035 0.0709 1.0
C C49 2 0.3332 0.7463 0.5015 1.0
C C50 2 0.3511 0.2740 0.1189 1.0
C C51 2 0.3518 0.8000 0.9626 1.0
C C52 2 0.4854 0.3926 0.2434 1.0
Br Br53 2 0.3435 0.5027 0.0604 1.0
N N54 2 0.0670 0.6455 0.3437 1.0
N N55 2 0.3572 0.5534 0.5522 1.0
O O56 2 0.4688 0.6694 0.6755 1.0
]
|
[0.229,0.303,0.518,0.329,0.463,0.283,0.193,0.226,0.258,0.537,0.453,0.239,0.473,0.348,0.495,0.451,0.252,0.43,0.264,0.501,1.0,0.428,0.286,0.276,0.27,0.25,0.226,0.214,0.197,0.186,0.181,0.159,0.154,0.145,0.142,0.142,0.134,0.131,0.131,0.13]
|
COD
|
2200877
|
C18H14ClNO4
|
data_[H28C36N2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8675]
_cell_length_b [9.0796]
_cell_length_c [12.4097]
_cell_angle_alpha [109.5410]
_cell_angle_beta [97.2270]
_cell_angle_gamma [104.4270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C18NClO4]
_chemical_formula_sum '[H28 C36 N2 Cl2 O8]'
_cell_volume [787.5416]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0365 0.0874 0.1804 1.0
H H1 2 0.0513 0.0933 0.9118 1.0
H H2 2 0.0978 0.3492 0.3818 1.0
H H3 2 0.1562 0.9935 0.1116 1.0
H H4 2 0.1800 0.7275 0.5780 1.0
H H5 2 0.2025 0.6845 0.0143 1.0
H H6 2 0.2197 0.8309 0.4328 1.0
H H7 2 0.2832 0.4454 0.9464 1.0
H H8 2 0.2878 0.8837 0.9412 1.0
H H9 2 0.3468 0.3226 0.4875 1.0
H H10 2 0.3734 0.6096 0.3628 1.0
H H11 2 0.4407 0.6557 0.1718 1.0
H H12 2 0.4567 0.8556 0.7992 1.0
H H13 2 0.4830 0.8850 0.3410 1.0
C C14 2 0.0448 0.1969 0.6192 1.0
C C15 2 0.0544 0.9821 0.1469 1.0
C C16 2 0.0811 0.7368 0.5342 1.0
C C17 2 0.0853 0.3093 0.4412 1.0
C C18 2 0.0879 0.9188 0.2399 1.0
C C19 2 0.1059 0.7965 0.4468 1.0
C C20 2 0.2156 0.2437 0.5961 1.0
C C21 2 0.2340 0.1349 0.7438 1.0
C C22 2 0.2349 0.2961 0.5057 1.0
C C23 2 0.2699 0.6701 0.9573 1.0
C C24 2 0.3181 0.5273 0.9171 1.0
C C25 2 0.3215 0.7891 0.9134 1.0
C C26 2 0.3516 0.2175 0.6775 1.0
C C27 2 0.3736 0.5357 0.2845 1.0
C C28 2 0.4192 0.5093 0.8324 1.0
C C29 2 0.4222 0.7740 0.8288 1.0
C C30 2 0.4685 0.6320 0.7909 1.0
C C31 2 0.4930 0.3734 0.7702 1.0
N N32 2 0.0565 0.1344 0.7113 1.0
Cl Cl33 2 0.1502 0.4554 0.1896 1.0
O O34 2 0.2326 0.9055 0.2714 1.0
O O35 2 0.2906 0.0871 0.8159 1.0
O O36 2 0.4294 0.4021 0.2914 1.0
O O37 2 0.4381 0.1104 0.6117 1.0
]
|
[0.35,0.352,0.252,0.389,0.411,0.449,0.173,0.455,0.216,0.454,0.54,0.605,0.421,0.592,0.169,0.479,0.387,0.149,0.681,0.404,1.0,0.995,0.957,0.923,0.855,0.75,0.73,0.715,0.673,0.672,0.616,0.601,0.589,0.579,0.579,0.541,0.54,0.527,0.495,0.479]
|
COD
|
2207479
|
C2H6O6S2Zn
|
data_[Zn4H24C8S8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.3320]
_cell_length_b [10.7970]
_cell_length_c [8.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [ZnH6C2(SO3)2]
_chemical_formula_sum '[Zn4 H24 C8 S8 O24]'
_cell_volume [719.2923]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0015 0.1444 0.5575 1.0
H H1 4 0.0727 0.1662 0.1562 1.0
H H2 4 0.0821 0.4521 0.3999 1.0
H H3 4 0.0827 0.4592 0.2246 1.0
H H4 4 0.2213 0.2316 0.3147 1.0
H H5 4 0.3360 0.4820 0.3290 1.0
H H6 4 0.3870 0.2930 0.7440 1.0
C C7 4 0.1220 0.1736 0.2768 1.0
C C8 4 0.1364 0.4930 0.3371 1.0
S S9 4 0.0926 0.3405 0.8285 1.0
S S10 4 0.2006 0.0240 0.3735 1.0
O O11 4 0.0352 0.0570 0.7720 1.0
O O12 4 0.1286 0.3027 0.6808 1.0
O O13 4 0.2039 0.0495 0.5419 1.0
O O14 4 0.2496 0.2991 0.9910 1.0
O O15 4 0.3197 0.4704 0.4125 1.0
O O16 4 0.4883 0.2822 0.8204 1.0
]
|
[0.323,0.327,0.489,0.388,0.871,0.504,0.615,0.852,0.585,0.619,0.22,0.878,0.957,0.882,0.442,0.618,0.646,0.734,0.836,0.82,1.0,0.965,0.842,0.821,0.658,0.644,0.625,0.612,0.598,0.592,0.564,0.522,0.503,0.479,0.461,0.45,0.446,0.409,0.408,0.405]
|
COD
|
2015176
|
C24H10Cl4N2
|
data_[H20C48N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0679]
_cell_length_b [15.9830]
_cell_length_c [9.8575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C12NCl2]
_chemical_formula_sum '[H20 C48 N4 Cl8]'
_cell_volume [972.8980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1915 0.5926 0.6379 1.0
H H1 4 0.2442 0.0447 0.1044 1.0
H H2 4 0.2508 0.7148 0.8151 1.0
H H3 4 0.3955 0.7311 0.5649 1.0
H H4 4 0.4023 0.1857 0.2191 1.0
C C5 4 0.0294 0.0851 0.4883 1.0
C C6 4 0.0618 0.1740 0.4774 1.0
C C7 4 0.0842 0.5376 0.1466 1.0
C C8 4 0.1129 0.0480 0.6355 1.0
C C9 4 0.2737 0.5586 0.7266 1.0
C C10 4 0.3043 0.0228 0.2067 1.0
C C11 4 0.3318 0.6795 0.9021 1.0
C C12 4 0.3625 0.5953 0.8789 1.0
C C13 4 0.4186 0.7117 0.0510 1.0
C C14 4 0.4259 0.0771 0.3368 1.0
C C15 4 0.4613 0.1621 0.3200 1.0
C C16 4 0.4838 0.5434 0.0103 1.0
N N17 4 0.0890 0.2439 0.4700 1.0
Cl Cl18 4 0.1899 0.5853 0.3249 1.0
Cl Cl19 4 0.2423 0.1092 0.7980 1.0
]
|
[0.29,0.29,0.327,0.339,0.585,0.721,0.561,0.235,0.383,0.528,0.423,0.229,0.261,0.584,0.65,0.49,0.809,0.931,0.702,0.579,1.0,0.727,0.362,0.328,0.268,0.267,0.23,0.21,0.197,0.191,0.182,0.176,0.171,0.164,0.163,0.15,0.147,0.146,0.143,0.141]
|
COD
|
1543063
|
C15H10BrNO2
|
data_[H40C60Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.5205]
_cell_length_b [13.4538]
_cell_length_c [21.0436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C15BrNO2]
_chemical_formula_sum '[H40 C60 Br4 N4 O8]'
_cell_volume [1279.8276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0176 0.0442 0.4716 1.0
H H1 4 0.0837 0.6885 0.6906 1.0
H H2 4 0.1159 0.2477 0.0405 1.0
H H3 4 0.1217 0.4599 0.4113 1.0
H H4 4 0.1428 0.7447 0.2576 1.0
H H5 4 0.1525 0.9635 0.8867 1.0
H H6 4 0.1891 0.1928 0.3224 1.0
H H7 4 0.2132 0.3997 0.9919 1.0
H H8 4 0.2186 0.5835 0.6698 1.0
H H9 4 0.2225 0.7387 0.3759 1.0
C C10 4 0.0145 0.9792 0.7398 1.0
C C11 4 0.0198 0.3062 0.0550 1.0
C C12 4 0.0340 0.6181 0.6819 1.0
C C13 4 0.0587 0.9822 0.4519 1.0
C C14 4 0.0679 0.4167 0.3775 1.0
C C15 4 0.0785 0.3964 0.0265 1.0
C C16 4 0.0907 0.7877 0.2236 1.0
C C17 4 0.1060 0.2577 0.3239 1.0
C C18 4 0.1280 0.9465 0.1696 1.0
C C19 4 0.1799 0.8010 0.3950 1.0
C C20 4 0.1815 0.3213 0.3732 1.0
C C21 4 0.1820 0.1134 0.8727 1.0
C C22 4 0.2053 0.9611 0.6789 1.0
C C23 4 0.2063 0.8825 0.2193 1.0
C C24 4 0.2450 0.0225 0.9016 1.0
Br Br25 4 0.0593 0.7258 0.9375 1.0
N N26 4 0.0852 0.0728 0.7602 1.0
O O27 4 0.1580 0.4221 0.7368 1.0
O O28 4 0.2030 0.8847 0.6488 1.0
]
|
[0.298,0.298,0.299,0.299,0.225,0.338,0.407,0.289,0.485,0.174,0.477,0.325,0.446,0.325,0.47,0.576,0.485,0.27,0.282,0.153,1.0,0.965,0.672,0.632,0.511,0.433,0.414,0.395,0.381,0.363,0.349,0.345,0.342,0.339,0.328,0.312,0.31,0.305,0.301,0.282]
|
COD
|
2215467
|
C15H13N3O4
|
data_[H104C120N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [27.3272]
_cell_length_b [4.8389]
_cell_length_c [21.6639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H13C15N3O4]
_chemical_formula_sum '[H104 C120 N24 O32]'
_cell_volume [2864.6952]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0009 0.5794 0.8777 1.0
H H1 4 0.0102 0.4776 0.3078 1.0
H H2 4 0.0226 0.7983 0.0573 1.0
H H3 4 0.0241 0.0309 0.4826 1.0
H H4 4 0.0332 0.3696 0.8406 1.0
H H5 4 0.0510 0.8939 0.6898 1.0
H H6 4 0.0560 0.0352 0.3886 1.0
H H7 4 0.0681 0.1580 0.6046 1.0
H H8 4 0.0729 0.5661 0.9314 1.0
H H9 4 0.1073 0.5705 0.7235 1.0
H H10 4 0.1101 0.1035 0.7991 1.0
H H11 4 0.1131 0.2883 0.0453 1.0
H H12 4 0.1193 0.1200 0.3209 1.0
H H13 4 0.1337 0.4339 0.4673 1.0
H H14 4 0.1380 0.0829 0.5480 1.0
H H15 4 0.1406 0.6972 0.9874 1.0
H H16 4 0.1428 0.7499 0.2166 1.0
H H17 4 0.1758 0.2463 0.8575 1.0
H H18 4 0.1851 0.3327 0.0985 1.0
H H19 4 0.1979 0.5229 0.4014 1.0
H H20 4 0.2010 0.0622 0.1831 1.0
H H21 4 0.2224 0.7104 0.9943 1.0
H H22 4 0.2232 0.5626 0.5583 1.0
H H23 4 0.2319 0.5383 0.2991 1.0
H H24 4 0.2361 0.7888 0.7773 1.0
H H25 4 0.2403 0.7197 0.8478 1.0
C C26 4 0.0152 0.5396 0.8382 1.0
C C27 4 0.0379 0.9688 0.0614 1.0
C C28 4 0.0480 0.6590 0.4790 1.0
C C29 4 0.0802 0.8683 0.6685 1.0
C C30 4 0.0822 0.9970 0.0992 1.0
C C31 4 0.0845 0.9312 0.3912 1.0
C C32 4 0.0852 0.8199 0.8595 1.0
C C33 4 0.0884 0.7265 0.4358 1.0
C C34 4 0.0901 0.0226 0.6171 1.0
C C35 4 0.0926 0.8398 0.1517 1.0
C C36 4 0.0940 0.7002 0.9160 1.0
C C37 4 0.1135 0.6755 0.6884 1.0
C C38 4 0.1161 0.0229 0.8374 1.0
C C39 4 0.1184 0.1803 0.0802 1.0
C C40 4 0.1224 0.9830 0.3507 1.0
C C41 4 0.1308 0.5745 0.4382 1.0
C C42 4 0.1325 0.9796 0.5836 1.0
C C43 4 0.1344 0.7810 0.9496 1.0
C C44 4 0.1366 0.8607 0.1824 1.0
C C45 4 0.1556 0.1059 0.8721 1.0
C C46 4 0.1567 0.6392 0.6554 1.0
C C47 4 0.1619 0.2054 0.1118 1.0
C C48 4 0.1652 0.8289 0.3548 1.0
C C49 4 0.1659 0.9834 0.9284 1.0
C C50 4 0.1668 0.7859 0.6018 1.0
C C51 4 0.1693 0.6260 0.3985 1.0
C C52 4 0.1714 0.0459 0.1624 1.0
C C53 4 0.2092 0.0772 0.9640 1.0
C C54 4 0.2101 0.7390 0.5627 1.0
C C55 4 0.2425 0.7221 0.3092 1.0
N N56 4 0.0185 0.8664 0.4958 1.0
N N57 4 0.0208 0.1816 0.0343 1.0
N N58 4 0.0559 0.6520 0.1778 1.0
N N59 4 0.1921 0.4463 0.6814 1.0
N N60 4 0.2294 0.9449 0.5351 1.0
N N61 4 0.2320 0.8791 0.9970 1.0
O O62 4 0.0135 0.6832 0.1643 1.0
O O63 4 0.0424 0.4223 0.4987 1.0
O O64 4 0.0471 0.7561 0.8213 1.0
O O65 4 0.0700 0.4729 0.2136 1.0
O O66 4 0.1793 0.2884 0.7219 1.0
O O67 4 0.2009 0.8998 0.3138 1.0
O O68 4 0.2235 0.3185 0.9633 1.0
O O69 4 0.2341 0.4585 0.6633 1.0
]
|
[0.888,0.888,0.895,0.895,0.216,0.216,0.151,0.151,0.655,0.655,0.144,0.144,0.905,0.905,0.89,0.89,0.916,0.916,0.897,0.897,1.0,0.996,0.976,0.968,0.697,0.697,0.658,0.655,0.586,0.583,0.568,0.566,0.466,0.466,0.415,0.412,0.379,0.374,0.324,0.323]
|
COD
|
2211942
|
C14H11BrO2S
|
data_[H44C56S4Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.1774]
_cell_length_b [31.8924]
_cell_length_c [3.9078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H11C14SBrO2]
_chemical_formula_sum '[H44 C56 S4 Br4 O8]'
_cell_volume [1268.4004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0005 0.9607 0.7672 1.0
H H1 4 0.0063 0.3633 0.7460 1.0
H H2 4 0.0591 0.4730 0.2592 1.0
H H3 4 0.0709 0.8981 0.3269 1.0
H H4 4 0.1179 0.0117 0.3895 1.0
H H5 4 0.1183 0.1442 0.1317 1.0
H H6 4 0.1231 0.0340 0.0321 1.0
H H7 4 0.1655 0.5192 0.7002 1.0
H H8 4 0.1724 0.2154 0.3246 1.0
H H9 4 0.2087 0.3512 0.6726 1.0
H H10 4 0.2176 0.6304 0.1766 1.0
C C11 4 0.0035 0.4525 0.3462 1.0
C C12 4 0.0041 0.7644 0.6392 1.0
C C13 4 0.0279 0.6133 0.1359 1.0
C C14 4 0.0577 0.4178 0.5110 1.0
C C15 4 0.0594 0.8360 0.4508 1.0
C C16 4 0.0624 0.1670 0.1039 1.0
C C17 4 0.0933 0.0364 0.2643 1.0
C C18 4 0.0946 0.2081 0.2149 1.0
C C19 4 0.1198 0.8735 0.3197 1.0
C C20 4 0.1311 0.5428 0.8087 1.0
C C21 4 0.1620 0.6094 0.0968 1.0
C C22 4 0.2023 0.4156 0.5664 1.0
C C23 4 0.2143 0.5738 0.9364 1.0
C C24 4 0.2413 0.8756 0.1879 1.0
S S25 4 0.1359 0.7874 0.4412 1.0
Br Br26 4 0.0108 0.7074 0.7525 1.0
O O27 4 0.1525 0.0725 0.4202 1.0
O O28 4 0.2284 0.9466 0.0147 1.0
]
|
[0.293,0.293,0.555,0.495,0.495,0.527,0.527,0.516,0.712,0.712,0.991,0.828,0.66,0.66,0.565,0.101,0.52,0.101,0.565,0.52,1.0,0.917,0.63,0.609,0.599,0.583,0.57,0.555,0.466,0.459,0.439,0.438,0.417,0.394,0.37,0.368,0.358,0.352,0.343,0.338]
|
COD
|
2215432
|
C16H14ClN3O2
|
data_[H56C64N12Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7788]
_cell_length_b [24.6250]
_cell_length_c [7.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16N3ClO2]
_chemical_formula_sum '[H56 C64 N12 Cl4 O8]'
_cell_volume [1529.2866]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0315 0.0944 0.0785 1.0
H H1 4 0.0627 0.6422 0.5182 1.0
H H2 4 0.0680 0.6450 0.1076 1.0
H H3 4 0.0723 0.7085 0.0915 1.0
H H4 4 0.0876 0.5823 0.5815 1.0
H H5 4 0.1034 0.1785 0.3897 1.0
H H6 4 0.1425 0.1958 0.0844 1.0
H H7 4 0.3168 0.6847 0.6241 1.0
H H8 4 0.3440 0.5276 0.3732 1.0
H H9 4 0.3576 0.2463 0.6821 1.0
H H10 4 0.3719 0.7487 0.4216 1.0
H H11 4 0.4613 0.6114 0.3107 1.0
H H12 4 0.4621 0.6383 0.0375 1.0
H H13 4 0.4717 0.1239 0.7864 1.0
C C14 4 0.0073 0.6077 0.5300 1.0
C C15 4 0.0074 0.6763 0.0633 1.0
C C16 4 0.0153 0.1714 0.6233 1.0
C C17 4 0.1449 0.1140 0.8619 1.0
C C18 4 0.2086 0.0473 0.6769 1.0
C C19 4 0.2521 0.1927 0.0440 1.0
C C20 4 0.2777 0.5061 0.1342 1.0
C C21 4 0.2835 0.5271 0.9718 1.0
C C22 4 0.2843 0.1530 0.9270 1.0
C C23 4 0.3456 0.5392 0.2626 1.0
C C24 4 0.3805 0.2279 0.1013 1.0
C C25 4 0.4145 0.6048 0.0619 1.0
C C26 4 0.4152 0.5891 0.2260 1.0
C C27 4 0.4250 0.6864 0.5801 1.0
C C28 4 0.4476 0.1502 0.8651 1.0
C C29 4 0.4581 0.7250 0.4602 1.0
N N30 4 0.0936 0.1253 0.6832 1.0
N N31 4 0.1381 0.0827 0.5790 1.0
N N32 4 0.3494 0.5747 0.9347 1.0
Cl Cl33 4 0.2029 0.0089 0.2983 1.0
O O34 4 0.0285 0.7064 0.7796 1.0
O O35 4 0.2213 0.0603 0.8431 1.0
]
|
[0.665,0.367,0.468,0.275,0.447,0.585,0.56,0.376,0.251,0.391,0.26,0.393,0.834,0.669,0.52,0.296,0.977,0.218,0.289,0.654,1.0,0.787,0.523,0.435,0.387,0.341,0.316,0.303,0.262,0.258,0.21,0.197,0.186,0.181,0.181,0.167,0.152,0.128,0.123,0.117]
|
COD
|
2013839
|
C24H16AuF4PS
|
data_[P4H64Au4C96S4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2743]
_cell_length_b [11.3537]
_cell_length_c [23.9452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH16AuC24SF4]
_chemical_formula_sum '[P4 H64 Au4 C96 S4 F16]'
_cell_volume [2187.3766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1862 0.7439 0.6572 1.0
H H1 4 0.0649 0.1186 0.3137 1.0
H H2 4 0.0805 0.0779 0.8476 1.0
H H3 4 0.0867 0.7281 0.0355 1.0
H H4 4 0.0955 0.2169 0.1560 1.0
H H5 4 0.1020 0.1750 0.0388 1.0
H H6 4 0.1128 0.6452 0.8461 1.0
H H7 4 0.1763 0.0954 0.2348 1.0
H H8 4 0.2254 0.0013 0.1259 1.0
H H9 4 0.2342 0.6244 0.7691 1.0
H H10 4 0.2661 0.1042 0.7550 1.0
H H11 4 0.2679 0.5171 0.4212 1.0
H H12 4 0.2862 0.0373 0.0164 1.0
H H13 4 0.3030 0.5841 0.2933 1.0
H H14 4 0.3983 0.1855 0.3972 1.0
H H15 4 0.4407 0.1371 0.1496 1.0
H H16 4 0.4789 0.2424 0.7771 1.0
Au Au17 4 0.2842 0.5790 0.1377 1.0
C C18 4 0.0153 0.7124 0.5443 1.0
C C19 4 0.0255 0.6813 0.6012 1.0
C C20 4 0.0268 0.1667 0.2808 1.0
C C21 4 0.0457 0.2243 0.1877 1.0
C C22 4 0.0773 0.6938 0.8133 1.0
C C23 4 0.0835 0.0973 0.8865 1.0
C C24 4 0.0945 0.1540 0.2345 1.0
C C25 4 0.0978 0.1563 0.9998 1.0
C C26 4 0.0988 0.7496 0.2194 1.0
C C27 4 0.1496 0.6813 0.7676 1.0
C C28 4 0.1970 0.0421 0.9300 1.0
C C29 4 0.2055 0.0733 0.9865 1.0
C C30 4 0.2940 0.0624 0.5070 1.0
C C31 4 0.2966 0.0870 0.4506 1.0
C C32 4 0.3286 0.5209 0.6506 1.0
C C33 4 0.3502 0.6332 0.6731 1.0
C C34 4 0.3695 0.0828 0.7795 1.0
C C35 4 0.3915 0.5286 0.3015 1.0
C C36 4 0.3980 0.1685 0.4360 1.0
C C37 4 0.3984 0.1191 0.5534 1.0
C C38 4 0.4573 0.0591 0.1643 1.0
C C39 4 0.4961 0.1647 0.7921 1.0
C C40 4 0.4967 0.7005 0.9627 1.0
C C41 4 0.4975 0.7256 0.0185 1.0
S S42 4 0.4005 0.1014 0.6265 1.0
F F43 4 0.1834 0.5186 0.0169 1.0
F F44 4 0.1875 0.0286 0.4099 1.0
F F45 4 0.3876 0.7387 0.4204 1.0
F F46 4 0.3945 0.6912 0.5302 1.0
]
|
[0.164,0.255,0.372,0.357,0.254,0.458,0.283,0.418,0.39,0.334,0.302,0.264,0.231,0.396,0.163,0.131,0.521,0.275,0.218,0.262,1.0,0.825,0.673,0.633,0.618,0.6,0.587,0.551,0.55,0.536,0.499,0.488,0.481,0.473,0.473,0.471,0.418,0.399,0.396,0.394]
|
COD
|
2004620
|
C16H16Np
|
data_[Np2H32C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1240]
_cell_length_b [8.6870]
_cell_length_c [11.8321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Np(HC)16]
_chemical_formula_sum '[Np2 H32 C32]'
_cell_volume [648.5750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0910 0.0520 0.7480 1.0
H H2 4 0.1390 0.1340 0.4890 1.0
H H3 4 0.1960 0.6420 0.0790 1.0
H H4 4 0.2500 0.5420 0.8190 1.0
H H5 4 0.3510 0.5580 0.3900 1.0
H H6 4 0.4010 0.7210 0.5290 1.0
H H7 4 0.4040 0.2460 0.6330 1.0
H H8 4 0.4470 0.0860 0.2630 1.0
C C9 4 0.0540 0.5201 0.2950 1.0
C C10 4 0.1004 0.2070 0.5344 1.0
C C11 4 0.1214 0.7121 0.0114 1.0
C C12 4 0.1731 0.0261 0.2501 1.0
C C13 4 0.2222 0.5920 0.3872 1.0
C C14 4 0.2551 0.6992 0.4771 1.0
C C15 4 0.2735 0.2193 0.1283 1.0
C C16 4 0.3020 0.1120 0.2140 1.0
]
|
[0.364,0.38,0.156,0.336,0.371,0.449,0.18,0.556,0.408,0.462,0.276,0.147,0.18,0.478,0.402,0.452,0.188,0.39,0.356,0.296,1.0,0.981,0.938,0.938,0.91,0.898,0.887,0.886,0.88,0.875,0.867,0.863,0.863,0.859,0.859,0.855,0.851,0.847,0.84,0.837]
|
COD
|
2201336
|
C24H30Fe
|
data_[Fe2H60C48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6838]
_cell_length_b [9.7130]
_cell_length_c [11.5660]
_cell_angle_alpha [80.6200]
_cell_angle_beta [81.0900]
_cell_angle_gamma [88.8200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe(H5C4)6]
_chemical_formula_sum '[Fe2 H60 C48]'
_cell_volume [950.8736]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1583 0.2052 0.1967 1.0
H H1 2 0.0076 0.3767 0.7497 1.0
H H2 2 0.0143 0.4958 0.6358 1.0
H H3 2 0.0438 0.2562 0.9877 1.0
H H4 2 0.0535 0.5950 0.8560 1.0
H H5 2 0.0596 0.0316 0.8900 1.0
H H6 2 0.0801 0.6457 0.3578 1.0
H H7 2 0.1111 0.2793 0.4809 1.0
H H8 2 0.1252 0.7381 0.5830 1.0
H H9 2 0.1433 0.1090 0.7638 1.0
H H10 2 0.1849 0.9502 0.8097 1.0
H H11 2 0.1865 0.8936 0.5315 1.0
H H12 2 0.1984 0.1458 0.5405 1.0
H H13 2 0.2023 0.9217 0.0665 1.0
H H14 2 0.2180 0.8203 0.6600 1.0
H H15 2 0.2555 0.8089 0.1697 1.0
H H16 2 0.2917 0.4612 0.8016 1.0
H H17 2 0.2936 0.2588 0.4401 1.0
H H18 2 0.2972 0.6704 0.8849 1.0
H H19 2 0.3327 0.7096 0.3596 1.0
H H20 2 0.3352 0.2241 0.9815 1.0
H H21 2 0.3451 0.5580 0.6751 1.0
H H22 2 0.3673 0.6389 0.0065 1.0
H H23 2 0.3688 0.9361 0.1065 1.0
H H24 2 0.3725 0.5695 0.4453 1.0
H H25 2 0.3787 0.3442 0.6152 1.0
H H26 2 0.4078 0.7828 0.9183 1.0
H H27 2 0.4179 0.2692 0.7420 1.0
H H28 2 0.4528 0.9745 0.3810 1.0
H H29 2 0.4793 0.1346 0.3215 1.0
H H30 2 0.4959 0.0152 0.2400 1.0
C C31 2 0.0071 0.1134 0.3416 1.0
C C32 2 0.0261 0.0287 0.2493 1.0
C C33 2 0.0508 0.5770 0.3116 1.0
C C34 2 0.0520 0.3807 0.1210 1.0
C C35 2 0.1015 0.0197 0.8086 1.0
C C36 2 0.1064 0.2955 0.0345 1.0
C C37 2 0.1437 0.8297 0.6035 1.0
C C38 2 0.1575 0.1311 0.3734 1.0
C C39 2 0.1829 0.4235 0.1674 1.0
C C40 2 0.1876 0.9946 0.2249 1.0
C C41 2 0.1932 0.2107 0.4668 1.0
C C42 2 0.1959 0.5121 0.2538 1.0
C C43 2 0.2599 0.9077 0.1339 1.0
C C44 2 0.2687 0.0573 0.3020 1.0
C C45 2 0.2702 0.2791 0.0298 1.0
C C46 2 0.3204 0.3599 0.1107 1.0
C C47 2 0.3415 0.5326 0.2771 1.0
C C48 2 0.3791 0.4844 0.7356 1.0
C C49 2 0.3879 0.6829 0.9231 1.0
C C50 2 0.3904 0.6204 0.3629 1.0
C C51 2 0.4349 0.3544 0.6815 1.0
C C52 2 0.4390 0.0443 0.3120 1.0
C C53 2 0.4720 0.3835 0.1388 1.0
C C54 2 0.4784 0.4695 0.2200 1.0
]
|
[0.292,0.601,0.153,0.175,0.154,0.559,0.555,0.541,0.159,0.21,0.253,0.618,0.536,0.321,0.395,0.637,0.381,0.307,0.325,0.481,1.0,0.508,0.504,0.409,0.349,0.227,0.208,0.203,0.18,0.173,0.172,0.167,0.162,0.161,0.159,0.141,0.132,0.131,0.127,0.124]
|
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