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
|
2016729
|
C15H23NO5
|
data_[H92C60N4O20]
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 [15.0100]
_cell_length_b [6.6970]
_cell_length_c [20.1218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.2107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C15NO5]
_chemical_formula_sum '[H92 C60 N4 O20]'
_cell_volume [1589.3041]
_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 0.0107 0.1847 0.9802 1.0
H H1 4 0.0410 0.1822 0.6081 1.0
H H2 4 0.0514 0.5815 0.7436 1.0
H H3 4 0.0702 0.6747 0.1721 1.0
H H4 4 0.1007 0.1645 0.4940 1.0
H H5 4 0.1147 0.1060 0.9874 1.0
H H6 4 0.1301 0.0312 0.6208 1.0
H H7 4 0.1349 0.6192 0.8840 1.0
H H8 4 0.1435 0.0518 0.1148 1.0
H H9 4 0.2378 0.6003 0.4545 1.0
H H10 4 0.2450 0.6180 0.0880 1.0
H H11 4 0.2600 0.6870 0.5910 1.0
H H12 4 0.2601 0.1439 0.8861 1.0
H H13 4 0.3432 0.1237 0.5206 1.0
H H14 4 0.3513 0.7350 0.8132 1.0
H H15 4 0.3853 0.5171 0.9828 1.0
H H16 4 0.4005 0.6259 0.2800 1.0
H H17 4 0.4282 0.5417 0.7690 1.0
H H18 4 0.4362 0.0750 0.0836 1.0
H H19 4 0.4398 0.6431 0.1114 1.0
H H20 4 0.4526 0.0942 0.3822 1.0
H H21 4 0.4587 0.5157 0.4114 1.0
H H22 4 0.4636 0.1466 0.6783 1.0
C C23 4 0.0896 0.2046 0.0072 1.0
C C24 4 0.0933 0.6958 0.7721 1.0
C C25 4 0.1046 0.6585 0.2292 1.0
C C26 4 0.1211 0.1631 0.6359 1.0
C C27 4 0.1430 0.7181 0.8556 1.0
C C28 4 0.1579 0.1847 0.1028 1.0
C C29 4 0.1675 0.0119 0.7714 1.0
C C30 4 0.1851 0.1711 0.7297 1.0
C C31 4 0.2043 0.6153 0.3975 1.0
C C32 4 0.2174 0.0309 0.8565 1.0
C C33 4 0.2828 0.1999 0.1444 1.0
C C34 4 0.4100 0.0741 0.5288 1.0
C C35 4 0.4205 0.7221 0.3233 1.0
C C36 4 0.4829 0.5360 0.1109 1.0
C C37 4 0.4974 0.6269 0.4083 1.0
N N38 4 0.4770 0.6046 0.8187 1.0
O O39 4 0.2116 0.7067 0.0586 1.0
O O40 4 0.2510 0.1930 0.2712 1.0
O O41 4 0.3272 0.1310 0.6615 1.0
O O42 4 0.3365 0.0417 0.1576 1.0
O O43 4 0.4684 0.2352 0.5266 1.0
]
|
[0.46,0.489,0.15,0.609,0.799,0.623,0.469,0.623,0.364,0.783,0.566,0.489,0.312,0.982,0.613,0.39,0.238,0.133,0.312,0.484,1.0,0.705,0.588,0.547,0.371,0.343,0.328,0.315,0.258,0.257,0.238,0.233,0.227,0.219,0.218,0.215,0.21,0.197,0.188,0.182]
|
COD
|
2226339
|
C18H20O4
|
data_[H160C144O32]
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 [Pbca]
_cell_length_a [9.9178]
_cell_length_b [21.1542]
_cell_length_c [15.5513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C9O2]
_chemical_formula_sum '[H160 C144 O32]'
_cell_volume [3262.7113]
_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 8 0.0043 0.0693 0.6018 1.0
H H1 8 0.0107 0.1570 0.8835 1.0
H H2 8 0.0264 0.7381 0.5197 1.0
H H3 8 0.0408 0.0371 0.4150 1.0
H H4 8 0.0586 0.1120 0.0350 1.0
H H5 8 0.0586 0.7147 0.0950 1.0
H H6 8 0.0670 0.1355 0.3083 1.0
H H7 8 0.0850 0.0085 0.0955 1.0
H H8 8 0.1159 0.5158 0.2835 1.0
H H9 8 0.1330 0.6853 0.6334 1.0
H H10 8 0.1428 0.6326 0.8222 1.0
H H11 8 0.1571 0.6140 0.3484 1.0
H H12 8 0.1641 0.0891 0.7636 1.0
H H13 8 0.1675 0.0161 0.0102 1.0
H H14 8 0.1742 0.1935 0.5340 1.0
H H15 8 0.1947 0.2268 0.9293 1.0
H H16 8 0.2140 0.1236 0.0524 1.0
H H17 8 0.2249 0.7286 0.3127 1.0
H H18 8 0.2409 0.0204 0.0993 1.0
H H19 8 0.2486 0.6007 0.4978 1.0
C C20 8 0.0048 0.7489 0.5787 1.0
C C21 8 0.0372 0.6941 0.6365 1.0
C C22 8 0.0736 0.5521 0.8746 1.0
C C23 8 0.1010 0.0115 0.3852 1.0
C C24 8 0.1022 0.2431 0.7542 1.0
C C25 8 0.1349 0.1002 0.0706 1.0
C C26 8 0.1439 0.2351 0.4140 1.0
C C27 8 0.1593 0.0299 0.0687 1.0
C C28 8 0.1612 0.5899 0.8294 1.0
C C29 8 0.1620 0.1471 0.3015 1.0
C C30 8 0.1793 0.2187 0.3205 1.0
C C31 8 0.1830 0.1848 0.4757 1.0
C C32 8 0.1947 0.0012 0.8062 1.0
C C33 8 0.2069 0.1320 0.2109 1.0
C C34 8 0.2176 0.0371 0.3514 1.0
C C35 8 0.2231 0.0638 0.7948 1.0
C C36 8 0.2292 0.1287 0.4540 1.0
C C37 8 0.2481 0.1072 0.3635 1.0
O O38 8 0.0007 0.7065 0.7247 1.0
O O39 8 0.1060 0.1099 0.1635 1.0
O O40 8 0.1286 0.2461 0.6795 1.0
O O41 8 0.1796 0.6365 0.1855 1.0
]
|
[0.135,0.126,0.298,0.376,0.252,0.225,0.186,0.209,0.419,0.157,0.329,0.167,0.28,0.739,0.486,0.221,0.632,0.649,0.414,0.854,1.0,0.589,0.569,0.449,0.422,0.393,0.378,0.344,0.328,0.3,0.277,0.264,0.25,0.241,0.234,0.207,0.195,0.191,0.189,0.175]
|
COD
|
2008793
|
C15H12O3
|
data_[H48C60O12]
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 [11.1240]
_cell_length_b [14.7800]
_cell_length_c [7.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5O]
_chemical_formula_sum '[H48 C60 O12]'
_cell_volume [1170.3048]
_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 4 0.0469 0.7092 0.2648 1.0
H H1 4 0.0783 0.5361 0.5870 1.0
H H2 4 0.0929 0.6441 0.9779 1.0
H H3 4 0.1479 0.1992 0.1320 1.0
H H4 4 0.2327 0.6920 0.5472 1.0
H H5 4 0.2917 0.6730 0.3513 1.0
H H6 4 0.2967 0.1222 0.3111 1.0
H H7 4 0.3071 0.1899 0.7815 1.0
H H8 4 0.3209 0.7348 0.9625 1.0
H H9 4 0.3270 0.5376 0.6371 1.0
H H10 4 0.4697 0.2419 0.4471 1.0
H H11 4 0.4905 0.0328 0.2948 1.0
C C12 4 0.0137 0.6395 0.0205 1.0
C C13 4 0.0138 0.1783 0.3092 1.0
C C14 4 0.0452 0.0551 0.7726 1.0
C C15 4 0.0756 0.0940 0.5877 1.0
C C16 4 0.1291 0.1720 0.2475 1.0
C C17 4 0.1920 0.0852 0.5236 1.0
C C18 4 0.2175 0.1260 0.3543 1.0
C C19 4 0.2909 0.0266 0.6175 1.0
C C20 4 0.3047 0.7004 0.4760 1.0
C C21 4 0.3814 0.1584 0.7983 1.0
C C22 4 0.3919 0.0720 0.7252 1.0
C C23 4 0.4016 0.5688 0.6525 1.0
C C24 4 0.4115 0.6554 0.5795 1.0
C C25 4 0.4788 0.1993 0.8962 1.0
C C26 4 0.4988 0.5269 0.7479 1.0
O O27 4 0.0673 0.5621 0.6894 1.0
O O28 4 0.1235 0.0200 0.8793 1.0
O O29 4 0.2897 0.5546 0.0865 1.0
]
|
[0.316,0.364,0.309,0.229,0.177,0.35,0.405,0.384,0.476,0.854,0.577,0.456,0.257,0.352,0.16,0.208,0.257,0.749,0.398,0.295,1.0,0.62,0.569,0.507,0.5,0.396,0.36,0.334,0.299,0.291,0.29,0.287,0.274,0.257,0.25,0.239,0.227,0.227,0.22,0.2]
|
COD
|
2241829
|
C17H12BrN3OS2
|
data_[H96C136S16Br8N24O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [37.2100]
_cell_length_b [4.0000]
_cell_length_c [28.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C17S2BrN3O]
_chemical_formula_sum '[H96 C136 S16 Br8 N24 O8]'
_cell_volume [3305.1930]
_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 0.0215 0.3998 0.5692 1.0
H H1 8 0.0337 0.3388 0.8210 1.0
H H2 8 0.0387 0.4246 0.2225 1.0
H H3 8 0.0659 0.3938 0.1679 1.0
H H4 8 0.0785 0.1298 0.9194 1.0
H H5 8 0.0969 0.0551 0.6017 1.0
H H6 8 0.0969 0.1736 0.4890 1.0
H H7 8 0.0986 0.1859 0.3340 1.0
H H8 8 0.1034 0.0006 0.7604 1.0
H H9 8 0.2343 0.9714 0.4631 1.0
H H10 8 0.2353 0.5029 0.8172 1.0
H H11 8 0.2387 0.7824 0.3894 1.0
C C12 8 0.0104 0.3848 0.5915 1.0
C C13 8 0.0205 0.4911 0.6825 1.0
C C14 8 0.0226 0.3495 0.8433 1.0
C C15 8 0.0327 0.2373 0.9345 1.0
C C16 8 0.0367 0.4911 0.1501 1.0
C C17 8 0.0491 0.2243 0.9018 1.0
C C18 8 0.0592 0.1111 0.9979 1.0
C C19 8 0.1270 0.1051 0.3451 1.0
C C20 8 0.1285 0.2359 0.5748 1.0
C C21 8 0.1301 0.0062 0.8015 1.0
C C22 8 0.1511 0.2460 0.6768 1.0
C C23 8 0.1662 0.0965 0.4055 1.0
C C24 8 0.1715 0.1265 0.8167 1.0
C C25 8 0.1748 0.2355 0.7700 1.0
C C26 8 0.2078 0.0233 0.9219 1.0
C C27 8 0.2099 0.4180 0.7792 1.0
C C28 8 0.2103 0.1346 0.8780 1.0
S S29 8 0.1719 0.5429 0.0875 1.0
S S30 8 0.2020 0.4742 0.7133 1.0
Br Br31 8 0.1646 0.2594 0.4673 1.0
N N32 8 0.0950 0.1073 0.5169 1.0
N N33 8 0.1222 0.1652 0.6154 1.0
N N34 8 0.1408 0.1390 0.7103 1.0
O O35 8 0.0501 0.8045 0.5309 1.0
]
|
[0.749,0.606,0.622,0.458,0.135,0.463,0.662,0.845,0.662,0.995,0.651,0.875,0.809,0.734,0.73,0.91,0.88,0.834,0.425,0.46,1.0,0.937,0.921,0.786,0.772,0.659,0.639,0.581,0.563,0.537,0.531,0.513,0.435,0.43,0.426,0.415,0.379,0.377,0.37,0.345]
|
COD
|
2228027
|
C17H18N2O
|
data_[H288C272N32O16]
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 [I4_1/a]
_cell_length_a [25.5498]
_cell_length_b [25.5498]
_cell_length_c [9.3792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H18C17N2O]
_chemical_formula_sum '[H288 C272 N32 O16]'
_cell_volume [6122.6694]
_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 0.0033 0.1190 0.2978 0.5
H H1 16 0.0063 0.1179 0.4647 0.5
H H2 16 0.0092 0.3923 0.8674 0.5
H H3 16 0.0121 0.4289 0.5102 1.0
H H4 16 0.0145 0.3383 0.5158 1.0
H H5 16 0.0284 0.4511 0.1265 1.0
H H6 16 0.0314 0.1406 0.2950 0.5
H H7 16 0.0344 0.1395 0.4619 0.5
H H8 16 0.0469 0.1508 0.3770 0.5
H H9 16 0.0489 0.2626 0.1582 1.0
H H10 16 0.0652 0.2423 0.5795 1.0
H H11 16 0.0754 0.3909 0.2552 1.0
H H12 16 0.1001 0.3861 0.8391 0.5
H H13 16 0.1076 0.6659 0.2473 1.0
H H14 16 0.1113 0.3722 0.7557 0.5
H H15 16 0.1147 0.3757 0.9223 0.5
H H16 16 0.1370 0.3479 0.7556 0.5
H H17 16 0.1372 0.2819 0.1405 1.0
H H18 16 0.1404 0.3514 0.9222 0.5
H H19 16 0.1516 0.3375 0.8389 0.5
H H20 16 0.1530 0.2631 0.5613 1.0
H H21 16 0.1684 0.2423 0.8346 1.0
H H22 16 0.1890 0.2825 0.3419 1.0
H H23 16 0.2160 0.2563 0.8950 1.0
C C24 16 0.0105 0.1447 0.7895 1.0
C C25 16 0.0113 0.1392 0.3813 1.0
C C26 16 0.0119 0.0902 0.7930 1.0
C C27 16 0.0242 0.3145 0.8618 1.0
C C28 16 0.0462 0.1735 0.8686 1.0
C C29 16 0.0482 0.2310 0.8648 1.0
C C30 16 0.0484 0.0647 0.8740 1.0
C C31 16 0.0487 0.2505 0.3704 1.0
C C32 16 0.0699 0.2624 0.2392 1.0
C C33 16 0.0773 0.8102 0.3955 1.0
C C34 16 0.0796 0.2505 0.4913 1.0
C C35 16 0.0833 0.1471 0.9495 1.0
C C36 16 0.0841 0.0928 0.9512 1.0
C C37 16 0.1173 0.3527 0.8417 1.0
C C38 16 0.1226 0.2741 0.2289 1.0
C C39 16 0.1321 0.2627 0.4801 1.0
C C40 16 0.1536 0.2744 0.3491 1.0
N N41 16 0.0056 0.2635 0.8674 1.0
N N42 16 0.0919 0.2585 0.8570 1.0
O O43 16 0.2037 0.2418 0.8189 1.0
]
|
[0.329,0.224,0.258,0.218,0.446,0.351,0.443,0.218,0.698,0.409,0.383,0.684,0.455,0.39,0.561,0.429,0.258,0.559,0.665,0.136,1.0,0.922,0.828,0.716,0.666,0.65,0.573,0.518,0.508,0.438,0.423,0.42,0.381,0.372,0.345,0.34,0.312,0.303,0.3,0.296]
|
COD
|
2232217
|
C14H13Cl2NO2S
|
data_[H52C56S4N4Cl8O8]
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 [8.2127]
_cell_length_b [12.6190]
_cell_length_c [16.4227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14SN(ClO)2]
_chemical_formula_sum '[H52 C56 S4 N4 Cl8 O8]'
_cell_volume [1480.2950]
_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 0.0035 0.0110 0.1247 1.0
H H1 4 0.0417 0.5994 0.9978 1.0
H H2 4 0.1048 0.5964 0.3512 1.0
H H3 4 0.1853 0.7309 0.9596 1.0
H H4 4 0.1930 0.1013 0.7513 1.0
H H5 4 0.1933 0.5508 0.4530 1.0
H H6 4 0.2470 0.0777 0.1043 1.0
H H7 4 0.3508 0.7198 0.1685 1.0
H H8 4 0.3930 0.0860 0.5400 1.0
H H9 4 0.4445 0.7493 0.8917 1.0
H H10 4 0.4590 0.1968 0.0094 1.0
H H11 4 0.4775 0.5908 0.1176 1.0
H H12 4 0.4888 0.6291 0.4010 1.0
C C13 4 0.0146 0.1583 0.0755 1.0
C C14 4 0.0164 0.1650 0.5221 1.0
C C15 4 0.0693 0.7437 0.9548 1.0
C C16 4 0.0785 0.5712 0.3986 1.0
C C17 4 0.1808 0.2416 0.8079 1.0
C C18 4 0.1881 0.1428 0.0828 1.0
C C19 4 0.1892 0.1826 0.5282 1.0
C C20 4 0.2581 0.1637 0.7776 1.0
C C21 4 0.2783 0.2200 0.0595 1.0
C C22 4 0.2793 0.1655 0.3481 1.0
C C23 4 0.4310 0.1798 0.7870 1.0
C C24 4 0.4554 0.1527 0.3560 1.0
C C25 4 0.4683 0.1971 0.0700 1.0
C C26 4 0.4683 0.7293 0.1742 1.0
S S27 4 0.2056 0.0629 0.3973 1.0
N N28 4 0.2751 0.0970 0.5054 1.0
Cl Cl29 4 0.0393 0.7146 0.7065 1.0
Cl Cl30 4 0.4714 0.5821 0.7501 1.0
O O31 4 0.0070 0.0563 0.3481 1.0
O O32 4 0.3145 0.5289 0.9037 1.0
]
|
[0.288,0.26,0.286,0.337,0.24,0.24,0.572,0.451,0.159,0.54,0.197,0.548,0.368,0.383,0.43,0.551,0.156,0.472,0.644,0.607,1.0,0.72,0.582,0.537,0.431,0.322,0.32,0.317,0.304,0.257,0.215,0.215,0.196,0.191,0.177,0.173,0.16,0.154,0.153,0.152]
|
COD
|
2224592
|
C36H36Cl2N8Zn
|
data_[Zn4H144C144.0N32Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5321]
_cell_length_b [24.1190]
_cell_length_c [16.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH36C36(N4Cl)2]
_chemical_formula_sum '[Zn4 H144 C144.0 N32 Cl8]'
_cell_volume [3468.9056]
_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 0.2312 0.5562 0.2414 1.0
H H1 4 0.0131 0.0172 0.8029 1.0
H H2 4 0.0410 0.5796 0.7154 1.0
H H3 4 0.0420 0.6091 0.8640 1.0
H H4 4 0.0448 0.2223 0.7831 0.511
H H5 4 0.0535 0.2475 0.7681 0.2
H H6 4 0.0646 0.1229 0.4818 1.0
H H7 4 0.0697 0.1869 0.7628 0.289
H H8 4 0.0705 0.6858 0.0901 1.0
H H9 4 0.0833 0.2468 0.2603 0.289
H H10 4 0.0902 0.1711 0.0068 1.0
H H11 4 0.1041 0.1566 0.8049 0.2
H H12 4 0.1158 0.2360 0.4859 1.0
H H13 4 0.1201 0.1823 0.7202 0.511
H H14 4 0.1210 0.6203 0.5509 1.0
H H15 4 0.1250 0.6974 0.3250 1.0
H H16 4 0.1359 0.5113 0.5617 1.0
H H17 4 0.1446 0.2017 0.2067 0.511
H H18 4 0.1495 0.2369 0.6929 0.2
H H19 4 0.1528 0.5498 0.4345 1.0
H H20 4 0.1783 0.1955 0.6262 0.289
H H21 4 0.2225 0.1548 0.7341 0.2
H H22 4 0.2259 0.0136 0.2724 1.0
H H23 4 0.2395 0.0822 0.3968 1.0
H H24 4 0.2460 0.2457 0.8382 0.2
H H25 4 0.2475 0.2477 0.1643 0.511
H H26 4 0.2494 0.2480 0.1637 0.289
H H27 4 0.2547 0.2454 0.3323 0.511
H H28 4 0.2556 0.5147 0.6891 1.0
H H29 4 0.2770 0.0667 0.0999 1.0
H H30 4 0.2791 0.1548 0.7553 0.289
H H31 4 0.3029 0.5665 0.8390 1.0
H H32 4 0.3191 0.1876 0.8690 0.2
H H33 4 0.3214 0.5982 0.7567 1.0
H H34 4 0.3266 0.5441 0.0514 1.0
H H35 4 0.3491 0.2328 0.8085 0.289
H H36 4 0.3600 0.7044 0.1770 1.0
H H37 4 0.3615 0.2019 0.2875 0.511
H H38 4 0.3652 0.0005 0.4314 1.0
H H39 4 0.3726 0.1821 0.7779 0.511
H H40 4 0.3850 0.6344 0.9589 1.0
H H41 4 0.3901 0.2184 0.0137 1.0
H H42 4 0.3967 0.1626 0.6852 0.289
H H43 4 0.4055 0.1878 0.4885 1.0
H H44 4 0.4156 0.2456 0.2439 0.2
H H45 4 0.4210 0.6734 0.4048 1.0
H H46 4 0.4283 0.1887 0.7309 0.2
H H47 4 0.4335 0.0696 0.6868 1.0
H H48 4 0.4415 0.1102 0.0128 1.0
H H49 4 0.4448 0.2495 0.7354 0.289
H H50 4 0.4555 0.2204 0.7158 0.511
H H51 4 0.4680 0.6019 0.6370 1.0
H H52 4 0.4907 0.0066 0.6898 1.0
C C53 4 0.0121 0.1897 0.9746 1.0
C C54 4 0.0268 0.2454 0.9625 1.0
C C55 4 0.0323 0.0392 0.6876 1.0
C C56 4 0.0455 0.5412 0.7360 1.0
C C57 4 0.0729 0.2194 0.7271 1.0
C C58 4 0.0769 0.7222 0.8247 1.0
C C59 4 0.0817 0.7246 0.0818 1.0
C C60 4 0.0950 0.0635 0.5672 1.0
C C61 4 0.1127 0.6592 0.5586 1.0
C C62 4 0.1178 0.0895 0.4960 1.0
C C63 4 0.1699 0.1796 0.7712 0.2
C C64 4 0.1716 0.0144 0.5890 1.0
C C65 4 0.1937 0.2387 0.2133 0.511
C C66 4 0.2019 0.0056 0.0250 1.0
C C67 4 0.2081 0.7462 0.6138 1.0
C C68 4 0.2091 0.2148 0.6764 0.289
C C69 4 0.2107 0.5175 0.4499 1.0
C C70 4 0.2204 0.0652 0.4462 1.0
C C71 4 0.2204 0.5219 0.7431 1.0
C C72 4 0.2264 0.6893 0.6044 1.0
C C73 4 0.2741 0.5104 0.0380 1.0
C C74 4 0.2775 0.6993 0.8997 1.0
C C75 4 0.2862 0.0523 0.0480 1.0
C C76 4 0.2882 0.2096 0.8212 0.2
C C77 4 0.2901 0.7437 0.3853 1.0
C C78 4 0.2956 0.0164 0.4672 1.0
C C79 4 0.3082 0.0089 0.8983 1.0
C C80 4 0.3092 0.2384 0.2829 0.511
C C81 4 0.3302 0.1826 0.7222 0.289
C C82 4 0.3315 0.5617 0.7834 1.0
C C83 4 0.3832 0.0781 0.9971 1.0
C C84 4 0.3913 0.6729 0.9477 1.0
C C85 4 0.3930 0.0558 0.9223 1.0
C C86 4 0.4133 0.7119 0.4160 1.0
C C87 4 0.4246 0.7171 0.6767 1.0
C C88 4 0.4255 0.2182 0.7716 1.0
C C89 4 0.4380 0.0366 0.7978 1.0
C C90 4 0.4761 0.2389 0.0367 1.0
C C91 4 0.4855 0.2049 0.5212 1.0
C C92 4 0.4998 0.5427 0.7826 1.0
N N93 4 0.0076 0.0777 0.6305 1.0
N N94 4 0.1295 0.5004 0.1654 1.0
N N95 4 0.1417 0.6794 0.8606 1.0
N N96 4 0.1593 0.7308 0.3373 1.0
N N97 4 0.3359 0.7379 0.1609 1.0
N N98 4 0.3397 0.5029 0.3197 1.0
N N99 4 0.3642 0.6722 0.6438 1.0
N N100 4 0.4740 0.0719 0.8575 1.0
Cl Cl101 4 0.0407 0.6069 0.2934 1.0
Cl Cl102 4 0.4176 0.6087 0.1893 1.0
]
|
[0.23,0.207,0.234,0.303,0.342,0.581,0.263,0.345,0.332,0.133,0.439,0.417,0.132,0.278,0.405,0.458,0.474,0.562,0.201,0.268,1.0,0.984,0.866,0.634,0.53,0.52,0.512,0.38,0.377,0.335,0.304,0.3,0.276,0.258,0.258,0.25,0.235,0.222,0.214,0.208]
|
COD
|
2213468
|
C15H14N4O3
|
data_[H56C60N16O12]
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 [7.5794]
_cell_length_b [11.1125]
_cell_length_c [16.9767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15N4O3]
_chemical_formula_sum '[H56 C60 N16 O12]'
_cell_volume [1409.6316]
_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 0.0597 0.6385 0.7274 1.0
H H1 4 0.0646 0.0688 0.2469 1.0
H H2 4 0.1089 0.1366 0.5167 1.0
H H3 4 0.1443 0.7225 0.6126 1.0
H H4 4 0.1561 0.1952 0.1507 1.0
H H5 4 0.1594 0.0013 0.4953 1.0
H H6 4 0.2118 0.1339 0.3926 1.0
H H7 4 0.2372 0.1139 0.0344 1.0
H H8 4 0.2687 0.6617 0.8865 1.0
H H9 4 0.3467 0.2104 0.4562 1.0
H H10 4 0.3968 0.0757 0.4349 1.0
H H11 4 0.4084 0.1627 0.8386 1.0
H H12 4 0.4584 0.0141 0.3005 1.0
H H13 4 0.4967 0.6219 0.7773 1.0
C C14 4 0.0960 0.5872 0.6883 1.0
C C15 4 0.0988 0.0357 0.2001 1.0
C C16 4 0.1454 0.6377 0.6198 1.0
C C17 4 0.1525 0.1106 0.1427 1.0
C C18 4 0.1963 0.5616 0.5623 1.0
C C19 4 0.2011 0.0624 0.0735 1.0
C C20 4 0.2084 0.0828 0.5085 1.0
C C21 4 0.2696 0.7396 0.9095 1.0
C C22 4 0.2898 0.0447 0.6482 1.0
C C23 4 0.2988 0.1298 0.4423 1.0
C C24 4 0.3027 0.5625 0.4273 1.0
C C25 4 0.3218 0.6542 0.3736 1.0
C C26 4 0.3767 0.6259 0.2988 1.0
C C27 4 0.3841 0.0809 0.8490 1.0
C C28 4 0.4501 0.0406 0.7150 1.0
N N29 4 0.2221 0.7370 0.4795 1.0
N N30 4 0.2429 0.6144 0.4911 1.0
N N31 4 0.3373 0.0570 0.9178 1.0
N N32 4 0.4017 0.5009 0.2902 1.0
O O33 4 0.1370 0.0230 0.6542 1.0
O O34 4 0.3447 0.0788 0.5808 1.0
O O35 4 0.4018 0.6950 0.2450 1.0
]
|
[0.295,0.264,0.177,0.235,0.298,0.611,0.276,0.576,0.402,0.501,0.942,0.223,0.25,0.636,0.321,0.384,0.363,0.261,0.386,0.536,1.0,0.971,0.846,0.48,0.451,0.449,0.44,0.407,0.304,0.294,0.273,0.271,0.256,0.231,0.228,0.205,0.204,0.204,0.185,0.179]
|
COD
|
2201188
|
C4H7I3O2Sn
|
data_[Sn8H56C32I24O16]
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
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3950]
_cell_length_b [25.8407]
_cell_length_c [12.4431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH7C4I3O2]
_chemical_formula_sum '[Sn8 H56 C32 I24 O16]'
_cell_volume [2377.6999]
_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
[
Sn Sn0 4 0.1477 0.1552 0.1393 1.0
Sn Sn1 4 0.3361 0.6367 0.9198 1.0
H H2 4 0.1365 0.5043 0.2911 1.0
H H3 4 0.1581 0.6957 0.2926 1.0
H H4 4 0.1676 0.6935 0.4212 1.0
H H5 4 0.1728 0.1528 0.6246 1.0
H H6 4 0.1747 0.1102 0.5319 1.0
H H7 4 0.1802 0.0015 0.0329 1.0
H H8 4 0.2335 0.5418 0.6194 1.0
H H9 4 0.2362 0.6094 0.2780 1.0
H H10 4 0.2486 0.0387 0.8559 1.0
H H11 4 0.3451 0.0053 0.7644 1.0
H H12 4 0.3764 0.1946 0.5428 1.0
H H13 4 0.3781 0.6346 0.3609 1.0
H H14 4 0.3826 0.1510 0.4518 1.0
H H15 4 0.3829 0.5017 0.5785 1.0
C C16 4 0.1341 0.6736 0.3560 1.0
C C17 4 0.1932 0.5875 0.4340 1.0
C C18 4 0.2318 0.0219 0.7859 1.0
C C19 4 0.2493 0.6253 0.3500 1.0
C C20 4 0.2508 0.1277 0.5867 1.0
C C21 4 0.2761 0.5219 0.5575 1.0
C C22 4 0.3119 0.0881 0.6661 1.0
C C23 4 0.3948 0.1572 0.5300 1.0
I I24 4 0.1367 0.7015 0.0495 1.0
I I25 4 0.1930 0.6642 0.7293 1.0
I I26 4 0.2163 0.5450 0.9936 1.0
I I27 4 0.2360 0.0741 0.2663 1.0
I I28 4 0.3270 0.1553 0.9530 1.0
I I29 4 0.3328 0.2313 0.2435 1.0
O O30 4 0.0368 0.5841 0.4661 1.0
O O31 4 0.1800 0.0605 0.7060 1.0
O O32 4 0.3236 0.5575 0.4704 1.0
O O33 4 0.4705 0.0820 0.6930 1.0
]
|
[0.692,0.43,0.454,0.85,0.309,0.152,0.237,0.485,0.534,0.278,0.568,0.524,0.881,0.32,0.56,0.487,0.969,0.319,0.678,0.53,1.0,0.74,0.724,0.69,0.66,0.531,0.512,0.431,0.416,0.405,0.397,0.355,0.352,0.345,0.342,0.322,0.318,0.312,0.309,0.307]
|
COD
|
2225068
|
C12H13NO2
|
data_[H104C96N8O16]
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 [I4_1/a]
_cell_length_a [9.4048]
_cell_length_b [9.4048]
_cell_length_c [23.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H13C12NO2]
_chemical_formula_sum '[H104 C96 N8 O16]'
_cell_volume [2094.9445]
_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 16 0.0121 0.3543 0.3065 1.0
H H1 16 0.0346 0.6368 0.1996 1.0
H H2 16 0.0397 0.3082 0.7848 1.0
H H3 16 0.0926 0.1914 0.6664 1.0
H H4 16 0.1608 0.2127 0.8099 1.0
H H5 16 0.1838 0.2910 0.7522 1.0
H H6 8 0.0000 0.0000 0.3817 1.0
C C7 16 0.0534 0.9400 0.9277 1.0
C C8 16 0.0554 0.1148 0.6864 1.0
C C9 16 0.0563 0.1174 0.7450 1.0
C C10 16 0.0818 0.0918 0.1335 1.0
C C11 16 0.1155 0.2437 0.7757 1.0
C C12 8 0.0000 0.0000 0.2266 1.0
C C13 8 0.0000 0.0000 0.3425 1.0
N N14 8 0.0000 0.0000 0.1661 1.0
O O15 16 0.1564 0.1833 0.1528 1.0
]
|
[0.342,0.226,0.453,0.614,0.449,0.545,0.291,0.527,0.814,0.479,0.942,0.61,0.315,0.953,0.478,0.728,0.829,0.311,0.827,0.71,1.0,0.885,0.831,0.752,0.61,0.606,0.556,0.427,0.412,0.362,0.306,0.303,0.301,0.28,0.241,0.226,0.21,0.202,0.194,0.193]
|
COD
|
2244171
|
C17H22N2O3S
|
data_[H88C68S4N8O12]
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 [P2_1]
_cell_length_a [8.3250]
_cell_length_b [10.9490]
_cell_length_c [18.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H22C17SN2O3]
_chemical_formula_sum '[H88 C68 S4 N8 O12]'
_cell_volume [1676.9860]
_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 0.0034 0.0225 0.8407 1.0
H H1 2 0.0054 0.6186 0.0486 1.0
H H2 2 0.0135 0.1521 0.2233 1.0
H H3 2 0.0160 0.8843 0.5617 1.0
H H4 2 0.0250 0.7008 0.3962 0.53
H H5 2 0.0255 0.1879 0.3447 1.0
H H6 2 0.0286 0.6737 0.2714 0.53
H H7 2 0.0409 0.6596 0.1740 1.0
H H8 2 0.0921 0.7023 0.2834 0.47
H H9 2 0.1101 0.0225 0.0808 1.0
H H10 2 0.1109 0.4290 0.0458 1.0
H H11 2 0.1156 0.7141 0.4092 0.47
H H12 2 0.1384 0.7783 0.5495 1.0
H H13 2 0.1406 0.9233 0.1914 1.0
H H14 2 0.1445 0.8841 0.0655 1.0
H H15 2 0.1500 0.4553 0.6840 1.0
H H16 2 0.1547 0.4197 0.8069 1.0
H H17 2 0.1637 0.9384 0.3025 0.49
H H18 2 0.1777 0.6706 0.0683 1.0
H H19 2 0.1955 0.9650 0.4273 0.49
H H20 2 0.2002 0.5041 0.9976 1.0
H H21 2 0.2008 0.9119 0.5628 1.0
H H22 2 0.2047 0.8952 0.2884 0.51
H H23 2 0.2068 0.5962 0.4726 0.53
H H24 2 0.2080 0.9027 0.4144 0.51
H H25 2 0.2117 0.4088 0.5655 1.0
H H26 2 0.2331 0.3705 0.1703 1.0
H H27 2 0.2593 0.5663 0.4749 0.47
H H28 2 0.2615 0.2733 0.5508 1.0
H H29 2 0.2832 0.9594 0.6848 1.0
H H30 2 0.2984 0.9255 0.8061 1.0
H H31 2 0.3011 0.0088 0.9993 1.0
H H32 2 0.3062 0.8687 0.1703 1.0
H H33 2 0.3394 0.1715 0.0719 1.0
H H34 2 0.3429 0.0593 0.4762 0.51
H H35 2 0.3559 0.3949 0.2890 0.47
H H36 2 0.3734 0.3869 0.0655 1.0
H H37 2 0.3795 0.4066 0.4148 0.47
H H38 2 0.3921 0.4646 0.4241 0.53
H H39 2 0.3939 0.3743 0.5616 1.0
H H40 2 0.3957 0.4375 0.2993 0.53
H H41 2 0.3960 0.0927 0.4752 0.49
H H42 2 0.4009 0.9311 0.0457 1.0
H H43 2 0.4016 0.4283 0.1908 1.0
H H44 2 0.4053 0.5263 0.0799 1.0
H H45 2 0.4354 0.6938 0.6016 0.49
H H46 2 0.4548 0.1834 0.6581 1.0
H H47 2 0.4628 0.5237 0.8385 1.0
H H48 2 0.4647 0.1486 0.7787 1.0
H H49 2 0.4673 0.6671 0.7264 0.49
H H50 2 0.4712 0.2011 0.2862 0.51
H H51 2 0.4745 0.2085 0.4122 0.51
H H52 2 0.4923 0.6192 0.9472 1.0
H H53 2 0.4936 0.1603 0.1764 1.0
C C54 2 0.0420 0.7350 0.6854 1.0
C C55 2 0.0510 0.7130 0.7586 1.0
C C56 2 0.0796 0.5836 0.1541 1.0
C C57 2 0.0990 0.6480 0.3768 0.53
C C58 2 0.1010 0.6320 0.3020 0.53
C C59 2 0.1070 0.6013 0.0745 1.0
C C60 2 0.1210 0.8530 0.5751 1.0
C C61 2 0.1330 0.8300 0.6550 1.0
C C62 2 0.1500 0.6430 0.3100 0.47
C C63 2 0.1506 0.7750 0.8062 1.0
C C64 2 0.1640 0.6500 0.3850 0.47
C C65 2 0.1907 0.9587 0.0857 1.0
C C66 2 0.2080 0.5850 0.4226 0.53
C C67 2 0.2120 0.5530 0.2730 0.53
C C68 2 0.2130 0.3916 0.7029 1.0
C C69 2 0.2151 0.3708 0.7771 1.0
C C70 2 0.2220 0.5470 0.2737 0.47
C C71 2 0.2240 0.8952 0.7029 1.0
C C72 2 0.2354 0.8746 0.7760 1.0
C C73 2 0.2369 0.9397 0.1653 1.0
C C74 2 0.2440 0.9900 0.3220 0.49
C C75 2 0.2500 0.5620 0.4245 0.47
C C76 2 0.2590 0.9580 0.3132 0.51
C C77 2 0.2610 0.9620 0.3887 0.51
C C78 2 0.2630 0.0060 0.3965 0.49
C C79 2 0.2910 0.3470 0.5764 1.0
C C80 2 0.2990 0.3227 0.6556 1.0
C C81 2 0.2995 0.4424 0.1647 1.0
C C82 2 0.3080 0.4590 0.3130 0.47
C C83 2 0.3101 0.2744 0.8074 1.0
C C84 2 0.3190 0.5060 0.3935 0.53
C C85 2 0.3210 0.4900 0.3187 0.53
C C86 2 0.3220 0.4660 0.3880 0.47
C C87 2 0.3281 0.4609 0.0851 1.0
C C88 2 0.3380 0.0470 0.2748 0.51
C C89 2 0.3420 0.0560 0.4258 0.51
C C90 2 0.3450 0.0500 0.2756 0.49
C C91 2 0.3830 0.0820 0.4252 0.49
C C92 2 0.3930 0.2318 0.6874 1.0
C C93 2 0.3980 0.2104 0.7603 1.0
C C94 2 0.4110 0.1017 0.0780 1.0
C C95 2 0.4180 0.1410 0.3119 0.51
C C96 2 0.4200 0.1460 0.3874 0.51
C C97 2 0.4521 0.0840 0.1564 1.0
C C98 2 0.4650 0.1270 0.3044 0.49
C C99 2 0.4840 0.1430 0.3791 0.49
S S100 2 0.1579 0.7481 0.8989 1.0
S S101 2 0.3197 0.2483 0.9000 1.0
N N102 2 0.1795 0.4911 0.0439 1.0
N N103 2 0.2216 0.5462 0.1956 1.0
N N104 2 0.3198 0.0451 0.1981 1.0
N N105 2 0.3315 0.9930 0.0453 1.0
O O106 2 0.0028 0.7862 0.9238 1.0
O O107 2 0.1787 0.6159 0.9056 1.0
O O108 2 0.1897 0.3143 0.9296 1.0
O O109 2 0.2928 0.8175 0.9295 1.0
O O110 2 0.3029 0.1184 0.9075 1.0
O O111 2 0.4827 0.2874 0.9242 1.0
]
|
[0.221,0.221,0.254,0.254,0.223,0.237,0.299,0.299,0.435,0.3,0.3,0.323,0.302,0.214,0.238,0.238,0.446,0.243,0.243,0.458,1.0,0.998,0.982,0.978,0.895,0.741,0.349,0.347,0.308,0.296,0.293,0.287,0.278,0.245,0.209,0.206,0.202,0.192,0.19,0.181]
|
COD
|
2219727
|
C6H6N4O3
|
data_[H24C24N16O12]
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 [4.6475]
_cell_length_b [12.7130]
_cell_length_c [13.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6N4O3]
_chemical_formula_sum '[H24 C24 N16 O12]'
_cell_volume [785.1831]
_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 0.1369 0.1500 0.2359 1.0
H H1 4 0.1540 0.2390 0.7840 1.0
H H2 4 0.3457 0.5305 0.8867 1.0
H H3 4 0.3750 0.1200 0.1110 1.0
H H4 4 0.3751 0.6708 0.5011 1.0
H H5 4 0.3834 0.0951 0.7284 1.0
C C6 4 0.1797 0.6389 0.0338 1.0
C C7 4 0.3354 0.6750 0.9589 1.0
C C8 4 0.3532 0.2447 0.6814 1.0
C C9 4 0.4060 0.6049 0.8869 1.0
C C10 4 0.4219 0.7228 0.4575 1.0
C C11 4 0.4407 0.1385 0.6816 1.0
N N12 4 0.0574 0.6074 0.0916 1.0
N N13 4 0.0718 0.5506 0.6268 1.0
N N14 4 0.2024 0.2168 0.2458 1.0
N N15 4 0.4268 0.1903 0.1116 1.0
O O16 4 0.0177 0.1418 0.8911 1.0
O O17 4 0.0310 0.5063 0.3148 1.0
O O18 4 0.2739 0.5171 0.5873 1.0
]
|
[0.298,0.353,0.267,0.592,0.399,0.298,0.277,0.288,0.32,0.428,0.337,0.334,0.244,0.289,0.236,0.437,0.228,0.565,0.832,0.459,1.0,0.23,0.202,0.163,0.155,0.148,0.142,0.135,0.119,0.108,0.106,0.102,0.092,0.087,0.085,0.084,0.084,0.08,0.07,0.069]
|
COD
|
2231689
|
C39H27IrN2O4
|
data_[H216Ir8C312N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
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 [16.6400]
_cell_length_b [17.3840]
_cell_length_c [21.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H27IrC39(NO2)2]
_chemical_formula_sum '[H216 Ir8 C312 N16 O32]'
_cell_volume [6184.1488]
_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 0.0010 0.3457 0.9302 1.0
H H1 8 0.0114 0.1815 0.4114 1.0
H H2 8 0.0175 0.2785 0.8390 1.0
H H3 8 0.0228 0.1163 0.0013 1.0
H H4 8 0.0324 0.1366 0.1873 1.0
H H5 8 0.0399 0.2830 0.3417 1.0
H H6 8 0.0471 0.4321 0.8446 1.0
H H7 8 0.0509 0.4256 0.3049 1.0
H H8 8 0.0531 0.1682 0.6852 1.0
H H9 8 0.0677 0.2818 0.2738 1.0
H H10 8 0.0714 0.4316 0.7757 1.0
H H11 8 0.0818 0.3471 0.0820 1.0
H H12 8 0.0864 0.2995 0.5008 1.0
H H13 8 0.0891 0.0048 0.8940 1.0
H H14 8 0.1014 0.0080 0.0100 1.0
H H15 8 0.1074 0.4449 0.1494 1.0
H H16 8 0.1166 0.2360 0.3274 1.0
H H17 8 0.1248 0.3881 0.8282 1.0
H H18 8 0.1332 0.3486 0.9834 1.0
H H19 8 0.1454 0.1124 0.9439 1.0
H H20 8 0.1696 0.4304 0.6779 1.0
Ir Ir21 8 0.1973 0.0800 0.6249 1.0
H H22 8 0.2051 0.4530 0.9536 1.0
H H23 8 0.2150 0.2352 0.9421 1.0
H H24 8 0.2162 0.1795 0.2170 1.0
H H25 8 0.2268 0.1687 0.1099 1.0
H H26 8 0.2370 0.2137 0.7290 1.0
H H27 8 0.2467 0.3264 0.6546 1.0
C C28 8 0.0187 0.2604 0.6338 1.0
C C29 8 0.0203 0.1374 0.0931 1.0
C C30 8 0.0280 0.3008 0.5787 1.0
C C31 8 0.0412 0.0983 0.0409 1.0
C C32 8 0.0465 0.1110 0.1517 1.0
C C33 8 0.0616 0.1944 0.6486 1.0
C C34 8 0.0802 0.2738 0.5381 1.0
C C35 8 0.0858 0.2817 0.3175 1.0
C C36 8 0.0887 0.0332 0.0461 1.0
C C37 8 0.0916 0.4325 0.8190 1.0
C C38 8 0.0944 0.0454 0.1569 1.0
C C39 8 0.1044 0.4245 0.3215 1.0
C C40 8 0.1122 0.3888 0.0705 1.0
C C41 8 0.1167 0.0415 0.8726 1.0
C C42 8 0.1180 0.1658 0.6096 1.0
C C43 8 0.1181 0.0044 0.1045 1.0
C C44 8 0.1211 0.0063 0.2141 1.0
C C45 8 0.1241 0.2067 0.5536 1.0
C C46 8 0.1272 0.4473 0.1102 1.0
C C47 8 0.1275 0.0345 0.8097 1.0
C C48 8 0.1379 0.3518 0.3326 1.0
C C49 8 0.1411 0.4954 0.3322 1.0
C C50 8 0.1425 0.3900 0.0105 1.0
C C51 8 0.1491 0.1060 0.9012 1.0
C C52 8 0.1667 0.0867 0.7748 1.0
C C53 8 0.1716 0.4881 0.5950 1.0
C C54 8 0.1772 0.1693 0.5148 1.0
C C55 8 0.1854 0.4522 0.9928 1.0
C C56 8 0.1880 0.1632 0.8682 1.0
C C57 8 0.1896 0.4274 0.6389 1.0
C C58 8 0.1974 0.1559 0.8030 1.0
C C59 8 0.1999 0.4853 0.5337 1.0
C C60 8 0.2188 0.2304 0.8993 1.0
C C61 8 0.2326 0.2169 0.7718 1.0
C C62 8 0.2349 0.3656 0.6257 1.0
C C63 8 0.2376 0.1358 0.4335 1.0
C C64 8 0.2397 0.2191 0.1959 1.0
C C65 8 0.2461 0.4189 0.5209 1.0
C C66 8 0.2463 0.2123 0.1314 1.0
N N67 8 0.1630 0.0573 0.7133 1.0
N N68 8 0.2151 0.1051 0.5318 1.0
O O69 8 0.0983 0.0252 0.2710 1.0
O O70 8 0.1890 0.1924 0.4560 1.0
O O71 8 0.2097 0.3367 0.3532 1.0
O O72 8 0.2136 0.4929 0.8538 1.0
]
|
[0.367,0.164,0.184,0.239,0.371,0.232,0.397,0.615,0.644,0.156,0.3,0.77,0.519,0.634,0.565,0.372,0.608,0.385,0.399,0.764,1.0,0.579,0.574,0.519,0.347,0.316,0.314,0.293,0.285,0.25,0.25,0.249,0.245,0.242,0.241,0.237,0.236,0.233,0.22,0.219]
|
COD
|
2220417
|
C10H22O2
|
data_[H88C40O8]
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_12_12]
_cell_length_a [9.7799]
_cell_length_b [16.3879]
_cell_length_c [6.9771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H11C5O]
_chemical_formula_sum '[H88 C40 O8]'
_cell_volume [1118.2339]
_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 0.0042 0.6335 0.6001 1.0
H H1 4 0.0407 0.1366 0.9653 1.0
H H2 4 0.0476 0.2922 0.9857 1.0
H H3 4 0.0731 0.4228 0.7530 1.0
H H4 4 0.0776 0.1145 0.6218 1.0
H H5 4 0.0792 0.2371 0.7292 1.0
H H6 4 0.0824 0.5658 0.2267 1.0
H H7 4 0.0925 0.8409 0.3083 1.0
H H8 4 0.0986 0.0476 0.0138 1.0
H H9 4 0.0987 0.4360 0.5285 1.0
H H10 4 0.1104 0.5740 0.0015 1.0
H H11 4 0.1370 0.2653 0.4031 1.0
H H12 4 0.1453 0.0264 0.6494 1.0
H H13 4 0.1534 0.9244 0.3913 1.0
H H14 4 0.1614 0.7035 0.3012 1.0
H H15 4 0.1634 0.1262 0.1150 1.0
H H16 4 0.1796 0.5015 0.1207 1.0
H H17 4 0.1812 0.8994 0.1730 1.0
H H18 4 0.1946 0.7548 0.9516 1.0
H H19 4 0.2008 0.7632 0.5665 1.0
H H20 4 0.2274 0.0967 0.5394 1.0
H H21 4 0.2281 0.3422 0.3424 1.0
C C22 4 0.0811 0.3954 0.6286 1.0
C C23 4 0.1230 0.1051 0.9965 1.0
C C24 4 0.1505 0.5587 0.1251 1.0
C C25 4 0.1623 0.2660 0.7782 1.0
C C26 4 0.1634 0.0851 0.6441 1.0
C C27 4 0.1702 0.8787 0.3039 1.0
C C28 4 0.1999 0.3340 0.6353 1.0
C C29 4 0.2176 0.2980 0.4358 1.0
C C30 4 0.2239 0.7017 0.1879 1.0
C C31 4 0.2258 0.1129 0.8338 1.0
O O32 4 0.1303 0.3008 0.9600 1.0
O O33 4 0.1459 0.7258 0.0238 1.0
]
|
[0.688,0.433,0.582,0.627,0.254,0.536,0.18,0.301,0.586,0.35,0.614,0.608,0.89,0.358,0.157,0.76,0.54,0.413,0.342,0.596,1.0,0.544,0.523,0.5,0.441,0.339,0.311,0.305,0.299,0.273,0.267,0.224,0.201,0.188,0.185,0.184,0.178,0.174,0.156,0.14]
|
COD
|
2105187
|
C14H30N4NiO13
|
data_[Ni4H120C56N16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [12.1660]
_cell_length_b [12.2684]
_cell_length_c [16.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH30C14N4O13]
_chemical_formula_sum '[Ni4 H120 C56 N16 O52]'
_cell_volume [2330.9252]
_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
[
Ni Ni0 4 0.3014 0.2340 0.6349 1.0
H H1 4 0.0124 0.2045 0.0148 1.0
H H2 4 0.0170 0.6426 0.1895 1.0
H H3 4 0.0233 0.6450 0.6789 1.0
H H4 4 0.0574 0.1534 0.7585 1.0
H H5 4 0.0606 0.6979 0.0360 1.0
H H6 4 0.0635 0.1692 0.2502 1.0
H H7 4 0.0945 0.5141 0.3465 1.0
H H8 4 0.1094 0.6817 0.5482 1.0
H H9 4 0.1127 0.5059 0.8170 1.0
H H10 4 0.1379 0.0611 0.9289 1.0
H H11 4 0.1393 0.0505 0.4087 1.0
H H12 4 0.2390 0.2490 0.9667 1.0
H H13 4 0.2648 0.7296 0.2848 1.0
H H14 4 0.2760 0.1857 0.7850 1.0
H H15 4 0.2830 0.2064 0.2790 1.0
H H16 4 0.2930 0.7113 0.7059 1.0
H H17 4 0.3031 0.6603 0.2147 1.0
H H18 4 0.3098 0.5745 0.3907 1.0
H H19 4 0.3211 0.0138 0.9641 1.0
H H20 4 0.3224 0.5562 0.8485 1.0
H H21 4 0.3261 0.5065 0.9396 1.0
H H22 4 0.3500 0.2240 0.4910 1.0
H H23 4 0.3760 0.6601 0.0624 1.0
H H24 4 0.3814 0.6542 0.5772 1.0
H H25 4 0.3939 0.7187 0.9800 1.0
H H26 4 0.4322 0.0490 0.8329 1.0
H H27 4 0.4541 0.0900 0.3339 1.0
H H28 4 0.4800 0.7111 0.6482 1.0
H H29 4 0.4909 0.5001 0.0965 1.0
H H30 4 0.4943 0.5192 0.4158 1.0
C C31 4 0.0560 0.1527 0.8187 1.0
C C32 4 0.0618 0.1577 0.3097 1.0
C C33 4 0.0641 0.7331 0.5075 1.0
C C34 4 0.1160 0.7496 0.4379 1.0
C C35 4 0.1299 0.0560 0.8672 1.0
C C36 4 0.1394 0.0613 0.3488 1.0
C C37 4 0.3133 0.7286 0.2460 1.0
C C38 4 0.3228 0.0030 0.9046 1.0
C C39 4 0.3332 0.0110 0.3823 1.0
C C40 4 0.4301 0.7027 0.0404 1.0
C C41 4 0.4323 0.7394 0.2949 1.0
C C42 4 0.4370 0.0372 0.8936 1.0
C C43 4 0.4513 0.0576 0.3886 1.0
C C44 4 0.4522 0.6961 0.5868 1.0
N N45 4 0.1567 0.7386 0.8846 1.0
N N46 4 0.1997 0.0515 0.6216 1.0
N N47 4 0.2144 0.0454 0.1308 0.513
N N48 4 0.2426 0.0411 0.1417 0.487
N N49 4 0.4752 0.2486 0.1687 1.0
O O50 4 0.1026 0.2489 0.8590 1.0
O O51 4 0.1273 0.0991 0.1126 0.513
O O52 4 0.1441 0.1403 0.6084 1.0
O O53 4 0.1533 0.5365 0.1157 1.0
O O54 4 0.1771 0.5362 0.6340 0.487
O O55 4 0.2061 0.1329 0.1098 0.487
O O56 4 0.2181 0.5539 0.6390 0.513
O O57 4 0.2371 0.0658 0.8499 1.0
O O58 4 0.2493 0.0878 0.3431 1.0
O O59 4 0.2912 0.2296 0.5084 1.0
O O60 4 0.3026 0.2357 0.7601 1.0
O O61 4 0.3063 0.0607 0.6419 1.0
O O62 4 0.3085 0.0970 0.1416 0.513
O O63 4 0.3440 0.0298 0.1801 0.487
O O64 4 0.4662 0.1349 0.9401 1.0
O O65 4 0.4717 0.1389 0.4542 1.0
]
|
[0.257,0.498,0.264,0.251,0.116,0.323,0.426,0.249,0.273,0.286,0.516,0.243,0.168,0.507,0.41,0.414,0.301,0.457,0.492,0.307,1.0,0.872,0.733,0.669,0.524,0.522,0.506,0.437,0.328,0.321,0.311,0.308,0.302,0.282,0.276,0.273,0.264,0.229,0.228,0.224]
|
COD
|
2221640
|
C5H3CdN5O2
|
data_[Cd4H12C20N20O8]
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_1/c]
_cell_length_a [11.8570]
_cell_length_b [9.8390]
_cell_length_c [6.6250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH3C5N5O2]
_chemical_formula_sum '[Cd4 H12 C20 N20 O8]'
_cell_volume [760.3519]
_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 0.4226 0.1396 0.8419 1.0
H H1 4 0.0162 0.0044 0.2425 1.0
H H2 4 0.1362 0.1377 0.8494 1.0
H H3 4 0.1898 0.7058 0.6609 1.0
C C4 4 0.0571 0.5372 0.2550 1.0
C C5 4 0.1493 0.0491 0.8106 1.0
C C6 4 0.1769 0.7052 0.1982 1.0
C C7 4 0.2694 0.6193 0.2517 1.0
C C8 4 0.3913 0.6650 0.2480 1.0
N N9 4 0.0689 0.6646 0.1984 1.0
N N10 4 0.2327 0.0399 0.3035 1.0
N N11 4 0.2558 0.0090 0.8100 1.0
N N12 4 0.2937 0.1135 0.4006 1.0
N N13 4 0.3555 0.1927 0.5059 1.0
O O14 4 0.4043 0.7177 0.6835 1.0
O O15 4 0.4718 0.5816 0.3145 1.0
]
|
[0.169,0.196,0.465,0.654,0.825,0.376,0.188,0.791,0.983,0.246,0.562,0.406,0.553,0.43,0.435,0.708,0.41,0.266,0.531,0.29,1.0,0.579,0.546,0.532,0.482,0.475,0.468,0.466,0.465,0.433,0.425,0.381,0.379,0.376,0.37,0.358,0.358,0.353,0.353,0.345]
|
COD
|
2015769
|
C7H4BrN
|
data_[H16C28Br4N4]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9247]
_cell_length_b [10.3480]
_cell_length_c [16.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7BrN]
_chemical_formula_sum '[H16 C28 Br4 N4]'
_cell_volume [662.9782]
_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 0.0323 0.5798 0.2937 1.0
H H1 4 0.1249 0.1312 0.4931 1.0
H H2 4 0.1547 0.6717 0.5339 1.0
H H3 4 0.2309 0.5277 0.4282 1.0
C C4 4 0.0033 0.6391 0.3367 1.0
C C5 4 0.0736 0.6934 0.4793 1.0
C C6 4 0.0904 0.1890 0.5366 1.0
C C7 4 0.1196 0.6079 0.4166 1.0
C C8 4 0.1563 0.2422 0.6803 1.0
C C9 4 0.2026 0.1572 0.6163 1.0
C C10 4 0.2738 0.2097 0.7648 1.0
Br Br11 4 0.4075 0.5065 0.1381 1.0
N N12 4 0.3638 0.1869 0.8297 1.0
]
|
[0.282,0.314,0.309,0.558,0.271,0.318,0.341,0.242,0.367,0.615,0.44,0.59,0.418,0.54,0.465,0.416,0.287,0.472,0.385,0.205,1.0,0.845,0.716,0.64,0.639,0.637,0.611,0.608,0.514,0.454,0.447,0.441,0.422,0.413,0.405,0.391,0.386,0.377,0.377,0.373]
|
COD
|
2236666
|
C22H29O2PPd
|
data_[P4H116Pd4C88O8]
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
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.8000]
_cell_length_b [14.2392]
_cell_length_c [14.7772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH29Pd(C11O)2]
_chemical_formula_sum '[P4 H116 Pd4 C88 O8]'
_cell_volume [2062.0720]
_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 0.0452 0.4079 0.2187 1.0
H H1 4 0.0268 0.0620 0.9380 1.0
H H2 4 0.0353 0.7580 0.9312 1.0
H H3 4 0.0436 0.2190 0.2985 1.0
H H4 4 0.0490 0.1740 0.6142 1.0
H H5 4 0.0675 0.2144 0.1301 1.0
H H6 4 0.0700 0.8821 0.7984 1.0
H H7 4 0.0710 0.9074 0.6415 1.0
H H8 4 0.0721 0.8036 0.4410 1.0
H H9 4 0.0886 0.9148 0.4523 1.0
Pd Pd10 4 0.0979 0.5363 0.1398 1.0
H H11 4 0.1189 0.2383 0.5384 1.0
H H12 4 0.1229 0.7152 0.7241 1.0
H H13 4 0.1283 0.7245 0.3022 1.0
H H14 4 0.1289 0.4067 0.6188 1.0
H H15 4 0.1304 0.4506 0.9313 1.0
H H16 4 0.1366 0.8708 0.1265 1.0
H H17 4 0.1520 0.2772 0.3569 1.0
H H18 4 0.1589 0.2911 0.0791 1.0
H H19 4 0.1646 0.6003 0.4765 1.0
H H20 4 0.1648 0.6202 0.6735 1.0
H H21 4 0.1719 0.6261 0.7815 1.0
H H22 4 0.1752 0.9443 0.9873 1.0
H H23 4 0.1804 0.0642 0.8212 1.0
H H24 4 0.1824 0.7795 0.2149 1.0
H H25 4 0.1956 0.0085 0.3288 1.0
H H26 4 0.2003 0.1874 0.3002 1.0
H H27 4 0.2208 0.2327 0.8013 1.0
H H28 4 0.2211 0.8493 0.4470 1.0
H H29 4 0.2298 0.2029 0.1269 1.0
H H30 4 0.2314 0.9613 0.2334 1.0
C C31 4 0.0104 0.4160 0.8246 1.0
C C32 4 0.0107 0.0311 0.9939 1.0
C C33 4 0.0107 0.4021 0.7315 1.0
C C34 4 0.0168 0.6431 0.0141 1.0
C C35 4 0.0309 0.4469 0.3366 1.0
C C36 4 0.0333 0.2091 0.5581 1.0
C C37 4 0.0772 0.9196 0.1072 1.0
C C38 4 0.0995 0.9623 0.0236 1.0
C C39 4 0.1018 0.5550 0.4541 1.0
C C40 4 0.1251 0.5138 0.3692 1.0
C C41 4 0.1277 0.8583 0.4248 1.0
C C42 4 0.1290 0.4174 0.6822 1.0
C C43 4 0.1299 0.8695 0.3204 1.0
C C44 4 0.1301 0.4427 0.8674 1.0
C C45 4 0.1381 0.2413 0.3011 1.0
C C46 4 0.1547 0.2481 0.1308 1.0
C C47 4 0.1670 0.3044 0.2190 1.0
C C48 4 0.1847 0.6612 0.7251 1.0
C C49 4 0.1850 0.7768 0.2811 1.0
C C50 4 0.2281 0.9513 0.2990 1.0
C C51 4 0.2485 0.4483 0.7244 1.0
C C52 4 0.2499 0.5418 0.3189 1.0
O O53 4 0.0511 0.0699 0.4678 1.0
O O54 4 0.1258 0.6607 0.0575 1.0
]
|
[0.138,0.12,0.58,0.493,0.538,0.122,0.311,0.286,0.332,0.15,0.24,0.684,0.434,0.24,0.217,0.201,0.133,0.217,0.547,0.235,1.0,0.726,0.438,0.432,0.421,0.416,0.406,0.402,0.389,0.377,0.354,0.346,0.341,0.336,0.331,0.315,0.311,0.308,0.308,0.305]
|
COD
|
2233455
|
C17H14N4O5
|
data_[H56C68N16O20]
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 [8.6950]
_cell_length_b [6.3750]
_cell_length_c [28.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17N4O5]
_chemical_formula_sum '[H56 C68 N16 O20]'
_cell_volume [1588.6246]
_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 0.0127 0.2357 0.7737 1.0
H H1 4 0.0429 0.1970 0.5431 1.0
H H2 4 0.0605 0.6749 0.8358 1.0
H H3 4 0.0684 0.6250 0.0819 1.0
H H4 4 0.1924 0.7118 0.1608 1.0
H H5 4 0.1957 0.6993 0.4883 1.0
H H6 4 0.2069 0.0087 0.7601 1.0
H H7 4 0.2600 0.0301 0.1998 1.0
H H8 4 0.3575 0.0334 0.9011 1.0
H H9 4 0.3803 0.0250 0.6463 1.0
H H10 4 0.4013 0.1843 0.4389 1.0
H H11 4 0.4166 0.6331 0.9795 1.0
H H12 4 0.4474 0.7348 0.8668 1.0
H H13 4 0.4814 0.5988 0.2723 1.0
C C14 4 0.0317 0.0741 0.4305 1.0
C C15 4 0.0466 0.6154 0.9539 1.0
C C16 4 0.1176 0.2337 0.2859 1.0
C C17 4 0.1348 0.1021 0.9003 1.0
C C18 4 0.1534 0.0481 0.3123 1.0
C C19 4 0.1638 0.1905 0.4252 1.0
C C20 4 0.2327 0.1319 0.7780 1.0
C C21 4 0.2987 0.7422 0.1713 1.0
C C22 4 0.3075 0.5032 0.8297 1.0
C C23 4 0.3094 0.1104 0.4430 1.0
C C24 4 0.3181 0.5778 0.9668 1.0
C C25 4 0.3382 0.5683 0.6951 1.0
C C26 4 0.3428 0.6952 0.8565 1.0
C C27 4 0.3906 0.1722 0.7960 1.0
C C28 4 0.4104 0.6004 0.1629 1.0
C C29 4 0.4296 0.1384 0.3214 1.0
C C30 4 0.4913 0.5280 0.7113 1.0
N N31 4 0.1878 0.6832 0.9722 1.0
N N32 4 0.2297 0.6900 0.3660 1.0
N N33 4 0.2619 0.5084 0.3914 1.0
N N34 4 0.3229 0.0895 0.0433 1.0
O O35 4 0.0025 0.0394 0.8889 1.0
O O36 4 0.0299 0.5707 0.8192 1.0
O O37 4 0.1965 0.0521 0.0168 1.0
O O38 4 0.3450 0.2349 0.5616 1.0
O O39 4 0.4237 0.5514 0.5497 1.0
]
|
[0.323,0.348,0.276,0.169,0.319,0.295,0.269,0.314,0.352,0.375,0.381,0.672,0.246,0.494,0.317,0.636,0.191,0.596,0.472,0.71,1.0,0.512,0.397,0.378,0.294,0.28,0.251,0.241,0.218,0.197,0.184,0.175,0.172,0.17,0.16,0.16,0.157,0.135,0.124,0.12]
|
COD
|
2219859
|
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 [8.6702]
_cell_length_b [6.1647]
_cell_length_c [26.6170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C18NO2]
_chemical_formula_sum '[H68 C72 N4 O8]'
_cell_volume [1404.7510]
_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 0.0284 0.6239 0.3846 1.0
H H1 4 0.0487 0.6188 0.2934 1.0
H H2 4 0.0674 0.6587 0.9170 1.0
H H3 4 0.0779 0.6647 0.5345 1.0
H H4 4 0.0933 0.1791 0.6216 1.0
H H5 4 0.1519 0.6366 0.2005 1.0
H H6 4 0.1620 0.1628 0.3778 1.0
H H7 4 0.1662 0.0402 0.5386 1.0
H H8 4 0.1966 0.5957 0.4970 1.0
H H9 4 0.1983 0.0300 0.0497 1.0
H H10 4 0.2894 0.1910 0.8148 1.0
H H11 4 0.2895 0.5048 0.0010 1.0
H H12 4 0.3465 0.0997 0.5558 1.0
H H13 4 0.4326 0.1204 0.7262 1.0
H H14 4 0.4564 0.1861 0.4269 1.0
H H15 4 0.4626 0.6636 0.8484 1.0
H H16 4 0.4857 0.6841 0.5214 1.0
C C17 4 0.0177 0.7178 0.8842 1.0
C C18 4 0.0955 0.6248 0.8422 1.0
C C19 4 0.0970 0.7427 0.7978 1.0
C C20 4 0.1662 0.0821 0.3477 1.0
C C21 4 0.1713 0.6532 0.7598 1.0
C C22 4 0.1834 0.6112 0.5327 1.0
C C23 4 0.2414 0.1703 0.3103 1.0
C C24 4 0.2456 0.0513 0.2657 1.0
C C25 4 0.2738 0.5034 0.0367 1.0
C C26 4 0.2787 0.5960 0.6894 1.0
C C27 4 0.3033 0.7283 0.0591 1.0
C C28 4 0.3160 0.0870 0.2207 1.0
C C29 4 0.3318 0.6158 0.6426 1.0
C C30 4 0.4105 0.2468 0.7059 1.0
C C31 4 0.4335 0.0446 0.1298 1.0
C C32 4 0.4701 0.2281 0.1614 1.0
C C33 4 0.4708 0.7002 0.5574 1.0
C C34 4 0.4901 0.5114 0.4152 1.0
N N35 4 0.1900 0.7389 0.7131 1.0
O O36 4 0.2828 0.7093 0.1129 1.0
O O37 4 0.3979 0.6417 0.4286 1.0
]
|
[0.355,0.356,0.331,0.204,0.236,0.383,0.176,0.197,0.413,0.564,0.595,0.522,0.277,0.514,0.23,0.729,0.219,0.742,0.322,0.16,1.0,0.748,0.666,0.66,0.358,0.335,0.32,0.292,0.257,0.257,0.242,0.214,0.21,0.173,0.154,0.149,0.146,0.144,0.139,0.128]
|
COD
|
2233387
|
C14H13NO4S
|
data_[H52C56S4N4O16]
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 [Pca2_1]
_cell_length_a [11.9274]
_cell_length_b [15.6064]
_cell_length_c [7.2949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H13C14SNO4]
_chemical_formula_sum '[H52 C56 S4 N4 O16]'
_cell_volume [1357.9002]
_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 0.0421 0.9903 0.5431 1.0
H H1 4 0.0537 0.4951 0.6725 1.0
H H2 4 0.0805 0.1170 0.1246 1.0
H H3 4 0.1043 0.1377 0.5805 1.0
H H4 4 0.1173 0.6912 0.1071 1.0
H H5 4 0.1263 0.2634 0.9448 1.0
H H6 4 0.1556 0.7685 0.9854 1.0
H H7 4 0.1704 0.8352 0.2508 1.0
H H8 4 0.1772 0.3330 0.0756 1.0
H H9 4 0.1850 0.5033 0.6609 1.0
H H10 4 0.1982 0.3385 0.8638 1.0
H H11 4 0.2092 0.9436 0.8319 1.0
H H12 4 0.2475 0.0840 0.2672 1.0
C C13 4 0.0145 0.2355 0.5200 1.0
C C14 4 0.0255 0.9958 0.0993 1.0
C C15 4 0.0298 0.1552 0.5761 1.0
C C16 4 0.0518 0.9103 0.1322 1.0
C C17 4 0.0985 0.0601 0.1491 1.0
C C18 4 0.0999 0.7236 0.9973 1.0
C C19 4 0.1007 0.6985 0.6635 1.0
C C20 4 0.1132 0.2912 0.4825 1.0
C C21 4 0.1159 0.5351 0.6782 1.0
C C22 4 0.1172 0.5792 0.8591 1.0
C C23 4 0.1522 0.8917 0.2234 1.0
C C24 4 0.1895 0.3003 0.9659 1.0
C C25 4 0.1980 0.0406 0.2348 1.0
C C26 4 0.2239 0.9566 0.2725 1.0
S S27 4 0.1016 0.6150 0.5025 1.0
N N28 4 0.1080 0.6670 0.8393 1.0
O O29 4 0.0943 0.7738 0.6267 1.0
O O30 4 0.1078 0.3664 0.4537 1.0
O O31 4 0.1257 0.5434 0.0042 1.0
O O32 4 0.2104 0.2491 0.4864 1.0
]
|
[0.555,0.126,0.126,0.151,0.151,0.562,0.419,0.248,0.291,0.291,0.208,0.208,0.3,0.3,0.445,0.283,0.476,0.476,0.325,0.325,1.0,0.962,0.958,0.87,0.846,0.822,0.591,0.575,0.538,0.537,0.525,0.519,0.415,0.414,0.377,0.321,0.287,0.286,0.254,0.254]
|
COD
|
2233145
|
C32H32N2
|
data_[H128C128N8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5134]
_cell_length_b [8.6952]
_cell_length_c [22.3532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C16N]
_chemical_formula_sum '[H128 C128 N8]'
_cell_volume [2591.1732]
_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 0.0143 0.0405 0.1930 1.0
H H1 8 0.0346 0.1027 0.6093 1.0
H H2 8 0.0371 0.3740 0.6116 1.0
H H3 8 0.0635 0.2204 0.5078 1.0
H H4 8 0.1003 0.2510 0.9761 1.0
H H5 8 0.1466 0.2075 0.3665 1.0
H H6 8 0.1698 0.4720 0.3840 1.0
H H7 8 0.1749 0.2018 0.2349 1.0
H H8 8 0.1811 0.1753 0.4374 1.0
H H9 8 0.2028 0.4501 0.1954 1.0
H H10 8 0.2054 0.4388 0.4547 1.0
H H11 8 0.2110 0.2450 0.7460 1.0
H H12 8 0.2170 0.1236 0.8415 1.0
H H13 8 0.2265 0.3076 0.0568 1.0
H H14 8 0.2282 0.1200 0.5939 1.0
H H15 8 0.2402 0.3666 0.7998 1.0
C C16 8 0.0087 0.4464 0.2172 1.0
C C17 8 0.0130 0.2475 0.4748 1.0
C C18 8 0.0138 0.0686 0.6953 1.0
C C19 8 0.0140 0.3906 0.6989 1.0
C C20 8 0.0263 0.1544 0.6456 1.0
C C21 8 0.0274 0.3171 0.6464 1.0
C C22 8 0.0369 0.3115 0.1298 1.0
C C23 8 0.0389 0.2696 0.4180 1.0
C C24 8 0.0844 0.2640 0.0156 1.0
C C25 8 0.1372 0.3239 0.1215 1.0
C C26 8 0.1467 0.2500 0.4076 1.0
C C27 8 0.1591 0.2996 0.0635 1.0
C C28 8 0.2033 0.3979 0.4136 1.0
C C29 8 0.2199 0.3561 0.1743 1.0
C C30 8 0.2375 0.2249 0.2199 1.0
C C31 4 0.0000 0.1413 0.7500 1.0
C C32 4 0.0000 0.3023 0.7500 1.0
N N33 8 0.0133 0.3196 0.1892 1.0
]
|
[0.271,0.556,0.556,0.271,0.264,0.875,0.247,0.921,0.278,0.271,0.573,0.871,0.471,0.513,0.373,0.402,0.182,0.376,0.491,0.893,1.0,0.853,0.821,0.7,0.404,0.351,0.293,0.277,0.266,0.24,0.196,0.176,0.173,0.164,0.163,0.161,0.151,0.147,0.145,0.136]
|
COD
|
2223140
|
C12H11FO4S
|
data_[H22C24S2O8F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7799]
_cell_length_b [8.5609]
_cell_length_c [10.5592]
_cell_angle_alpha [73.8340]
_cell_angle_beta [80.1780]
_cell_angle_gamma [67.4860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C12SO4F]
_chemical_formula_sum '[H22 C24 S2 O8 F2]'
_cell_volume [622.3615]
_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 0.0611 0.5919 0.3506 1.0
H H1 2 0.0667 0.8853 0.9059 1.0
H H2 2 0.0886 0.5816 0.2024 1.0
H H3 2 0.0924 0.1099 0.1701 1.0
H H4 2 0.1050 0.8739 0.7575 1.0
H H5 2 0.3000 0.7732 0.3876 1.0
H H6 2 0.4139 0.7000 0.0782 1.0
H H7 2 0.4480 0.4036 0.1981 1.0
H H8 2 0.4625 0.8393 0.9612 1.0
H H9 2 0.4641 0.1377 0.5804 1.0
H H10 2 0.4656 0.8458 0.1077 1.0
C C11 2 0.0033 0.3761 0.7288 1.0
C C12 2 0.0135 0.9246 0.8220 1.0
C C13 2 0.0871 0.1798 0.7708 1.0
C C14 2 0.1420 0.4636 0.7029 1.0
C C15 2 0.2613 0.4673 0.7808 1.0
C C16 2 0.2920 0.6300 0.5762 1.0
C C17 2 0.3511 0.7378 0.4689 1.0
C C18 2 0.3628 0.5750 0.7006 1.0
C C19 2 0.4390 0.2655 0.3877 1.0
C C20 2 0.4902 0.7904 0.4885 1.0
C C21 2 0.4904 0.7705 0.0491 1.0
C C22 2 0.4978 0.3706 0.2795 1.0
S S23 2 0.2679 0.3674 0.9507 1.0
O O24 2 0.0450 0.8874 0.2193 1.0
O O25 2 0.1575 0.5612 0.5768 1.0
O O26 2 0.2463 0.0947 0.7944 1.0
O O27 2 0.2490 0.5044 0.0204 1.0
F F28 2 0.3004 0.2126 0.3731 1.0
]
|
[0.333,0.231,0.293,0.258,0.247,0.28,0.292,0.162,0.327,0.128,0.356,0.284,0.503,0.403,0.572,0.333,0.259,0.252,0.663,0.621,1.0,0.959,0.696,0.612,0.51,0.479,0.458,0.386,0.365,0.353,0.338,0.315,0.315,0.286,0.269,0.267,0.258,0.257,0.257,0.245]
|
COD
|
2206603
|
C34H32Cu2N6O13S2
|
data_[Cu2H32C34S2N6O13]
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 [P-1]
_cell_length_a [8.2409]
_cell_length_b [9.8064]
_cell_length_c [11.5670]
_cell_angle_alpha [87.0270]
_cell_angle_beta [85.5070]
_cell_angle_gamma [80.5520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2H32C34S2N6O13]
_chemical_formula_sum '[Cu2 H32 C34 S2 N6 O13]'
_cell_volume [918.5332]
_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
[
Cu Cu0 2 0.4300 0.9396 0.6713 1.0
H H1 2 0.0450 0.3297 0.8433 1.0
H H2 2 0.0834 0.0398 0.1254 1.0
H H3 2 0.0960 0.8164 0.4412 1.0
H H4 2 0.1017 0.5952 0.5752 1.0
H H5 2 0.1147 0.3710 0.2237 0.5
H H6 2 0.1230 0.3460 0.0458 0.57
H H7 2 0.1438 0.0308 0.5477 1.0
H H8 2 0.1454 0.6620 0.2919 1.0
H H9 2 0.2019 0.8696 0.9970 1.0
H H10 2 0.2046 0.4129 0.4589 1.0
H H11 2 0.2154 0.4777 0.9532 0.43
H H12 2 0.2405 0.1062 0.2583 1.0
H H13 2 0.2420 0.4030 0.0788 0.57
H H14 2 0.2664 0.4037 0.0592 0.43
H H15 2 0.2745 0.3397 0.2539 0.5
H H16 2 0.2826 0.2228 0.9128 1.0
H H17 2 0.4145 0.6909 0.3440 1.0
H H18 2 0.4745 0.7749 0.0076 1.0
H H19 2 0.4813 0.4931 0.7742 1.0
C C20 2 0.0193 0.8172 0.3863 1.0
C C21 2 0.0487 0.7260 0.2972 1.0
C C22 2 0.0641 0.2695 0.7824 1.0
C C23 2 0.1238 0.0919 0.6080 1.0
C C24 2 0.1935 0.9997 0.1282 1.0
C C25 2 0.1990 0.5375 0.5920 1.0
C C26 2 0.2099 0.1735 0.7725 1.0
C C27 2 0.2609 0.4286 0.5223 1.0
C C28 2 0.2641 0.8986 0.0520 1.0
C C29 2 0.2805 0.5607 0.6858 1.0
C C30 2 0.2884 0.0387 0.2070 1.0
C C31 2 0.4057 0.3427 0.5457 1.0
C C32 2 0.4253 0.8424 0.0585 1.0
C C33 2 0.4255 0.4766 0.7107 1.0
C C34 2 0.4703 0.2268 0.4691 1.0
C C35 2 0.4832 0.1136 0.8581 1.0
C C36 2 0.4878 0.3666 0.6397 1.0
S S37 2 0.1942 0.7006 0.7751 1.0
N N38 2 0.2391 0.0860 0.6862 1.0
N N39 2 0.3209 0.1749 0.8536 1.0
N N40 2 0.4495 0.9845 0.2148 1.0
O O41 2 0.2870 0.4178 0.9853 0.43
O O42 2 0.0621 0.7827 0.7111 1.0
O O43 2 0.1121 0.6450 0.8723 0.5
O O44 2 0.1908 0.6359 0.8912 0.5
O O45 2 0.2059 0.4015 0.2218 0.5
O O46 2 0.2070 0.3733 0.0213 0.57
O O47 2 0.3221 0.7819 0.7847 1.0
O O48 2 0.3898 0.2076 0.3839 1.0
O O49 2 0.3985 0.8540 0.5144 1.0
]
|
[0.29,0.312,0.143,0.596,0.215,0.506,0.353,0.458,0.433,0.171,0.261,0.292,0.17,0.121,0.524,0.436,0.601,0.234,0.364,0.269,1.0,0.302,0.276,0.152,0.122,0.121,0.121,0.116,0.116,0.115,0.113,0.112,0.11,0.107,0.106,0.104,0.104,0.103,0.102,0.097]
|
COD
|
2232390
|
C14H10O4Se
|
data_[H40C56Se4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7652]
_cell_length_b [11.9129]
_cell_length_c [15.3958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C14SeO4]
_chemical_formula_sum '[H40 C56 Se4 O16]'
_cell_volume [1233.5786]
_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 0.0635 0.2301 0.2972 1.0
H H1 4 0.0943 0.7000 0.0583 1.0
H H2 4 0.1785 0.5011 0.3901 1.0
H H3 4 0.2365 0.0058 0.4183 1.0
H H4 4 0.2430 0.5166 0.1564 1.0
H H5 4 0.2645 0.2326 0.5267 1.0
H H6 4 0.2830 0.7113 0.7941 1.0
H H7 4 0.2864 0.0483 0.1645 1.0
H H8 4 0.4456 0.6089 0.4990 1.0
H H9 4 0.4761 0.1077 0.7646 1.0
C C10 4 0.0066 0.0530 0.6567 1.0
C C11 4 0.0294 0.0874 0.0940 1.0
C C12 4 0.0480 0.6400 0.8007 1.0
C C13 4 0.0552 0.1774 0.0435 1.0
C C14 4 0.0991 0.2131 0.7677 1.0
C C15 4 0.1104 0.7406 0.5238 1.0
C C16 4 0.1602 0.5615 0.4229 1.0
C C17 4 0.2047 0.0417 0.6833 1.0
C C18 4 0.2526 0.2058 0.0604 1.0
C C19 4 0.2541 0.6536 0.8254 1.0
C C20 4 0.2936 0.2027 0.7921 1.0
C C21 4 0.2959 0.7156 0.5393 1.0
C C22 4 0.3196 0.6257 0.4884 1.0
C C23 4 0.3444 0.1158 0.7488 1.0
Se Se24 4 0.4842 0.1877 0.3769 1.0
O O25 4 0.1252 0.0207 0.4087 1.0
O O26 4 0.1832 0.0247 0.1603 1.0
O O27 4 0.3903 0.5951 0.8838 1.0
O O28 4 0.4011 0.1539 0.1155 1.0
]
|
[0.305,0.168,0.294,0.278,0.29,0.522,0.255,0.392,0.297,0.585,0.549,0.711,0.482,0.402,0.357,0.222,0.268,0.335,0.448,0.836,1.0,0.485,0.461,0.378,0.344,0.327,0.31,0.289,0.279,0.276,0.261,0.261,0.251,0.247,0.225,0.223,0.207,0.194,0.16,0.151]
|
COD
|
2200281
|
C10H13NO2S
|
data_[H52C40S4N4O8]
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 [P2_1]
_cell_length_a [9.4224]
_cell_length_b [5.0947]
_cell_length_c [21.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C10SNO2]
_chemical_formula_sum '[H52 C40 S4 N4 O8]'
_cell_volume [1030.7675]
_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 0.0024 0.2568 0.4740 1.0
H H1 2 0.0127 0.2253 0.8435 1.0
H H2 2 0.0319 0.2907 0.9548 1.0
H H3 2 0.0546 0.8829 0.9179 1.0
H H4 2 0.0712 0.6818 0.2634 1.0
H H5 2 0.0771 0.2005 0.7086 1.0
H H6 2 0.0867 0.0261 0.6065 1.0
H H7 2 0.1514 0.1775 0.9942 1.0
H H8 2 0.1770 0.2448 0.8375 1.0
H H9 2 0.1790 0.3639 0.9446 1.0
H H10 2 0.1865 0.9776 0.4608 1.0
H H11 2 0.2009 0.2355 0.2863 1.0
H H12 2 0.2444 0.0025 0.1684 1.0
H H13 2 0.2673 0.6148 0.6532 1.0
H H14 2 0.2796 0.5298 0.5473 1.0
H H15 2 0.2875 0.9626 0.3677 1.0
H H16 2 0.3054 0.4602 0.7592 1.0
H H17 2 0.3167 0.7570 0.2013 1.0
H H18 2 0.3756 0.1752 0.0825 1.0
H H19 2 0.4088 0.2247 0.7759 1.0
H H20 2 0.4202 0.9908 0.0354 1.0
H H21 2 0.4229 0.2017 0.5154 1.0
H H22 2 0.4424 0.4532 0.4118 1.0
H H23 2 0.4528 0.6779 0.1195 1.0
H H24 2 0.4575 0.5306 0.3068 1.0
H H25 2 0.4798 0.5645 0.9113 1.0
C C26 2 0.0065 0.0798 0.7222 1.0
C C27 2 0.0112 0.9134 0.6121 1.0
C C28 2 0.0422 0.2517 0.4360 1.0
C C29 2 0.0484 0.4066 0.3313 1.0
C C30 2 0.1006 0.1252 0.8454 1.0
C C31 2 0.1296 0.0098 0.9107 1.0
C C32 2 0.1520 0.0858 0.4282 1.0
C C33 2 0.1598 0.2400 0.3240 1.0
C C34 2 0.2123 0.0764 0.3729 1.0
C C35 2 0.2457 0.6805 0.0776 1.0
C C36 2 0.2744 0.8746 0.9214 1.0
C C37 2 0.3254 0.4809 0.6405 1.0
C C38 2 0.3332 0.4295 0.5767 1.0
C C39 2 0.3335 0.9074 0.1754 1.0
C C40 2 0.3768 0.8085 0.1126 1.0
C C41 2 0.3982 0.3877 0.7527 1.0
C C42 2 0.4047 0.3308 0.6842 1.0
C C43 2 0.4186 0.2341 0.5577 1.0
C C44 2 0.4897 0.1335 0.6640 1.0
C C45 2 0.4984 0.0851 0.6010 1.0
S S46 2 0.0862 0.8763 0.7856 1.0
S S47 2 0.4633 0.1185 0.2171 1.0
N N48 2 0.1222 0.2327 0.9555 1.0
N N49 2 0.4283 0.0318 0.0762 1.0
O O50 2 0.1623 0.8349 0.0460 1.0
O O51 2 0.2276 0.4435 0.0845 1.0
O O52 2 0.2800 0.6397 0.9041 1.0
O O53 2 0.3769 0.0097 0.9451 1.0
]
|
[0.402,0.227,0.223,0.323,0.276,0.662,0.371,0.452,0.61,0.435,0.419,0.444,0.395,0.457,0.415,0.829,0.235,0.61,0.242,0.377,1.0,0.744,0.6,0.469,0.453,0.384,0.296,0.263,0.241,0.239,0.237,0.234,0.233,0.225,0.224,0.216,0.21,0.207,0.207,0.206]
|
COD
|
2219267
|
C15H12N2O
|
data_[H24C30N4O2]
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/m]
_cell_length_a [7.8740]
_cell_length_b [7.4130]
_cell_length_c [10.5960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H12C15N2O]
_chemical_formula_sum '[H24 C30 N4 O2]'
_cell_volume [587.0998]
_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 4 0.1391 0.5719 0.4666 0.5
H H1 4 0.2002 0.5787 0.5445 0.5
H H2 4 0.2612 0.6410 0.3466 0.5
H H3 4 0.2932 0.5272 0.6028 0.5
H H4 4 0.3239 0.0950 0.2213 0.5
H H5 4 0.3255 0.1067 0.2940 0.5
H H6 4 0.3449 0.5946 0.4761 0.5
H H7 2 0.0201 0.2500 0.0674 1.0
H H8 2 0.0831 0.7500 0.7487 1.0
H H9 2 0.1194 0.2500 0.8633 1.0
H H10 2 0.1791 0.7500 0.1449 1.0
H H11 2 0.3865 0.7500 0.7803 1.0
C C12 4 0.2256 0.0171 0.4936 0.5
C C13 4 0.2266 0.1943 0.5368 0.5
C C14 4 0.2599 0.5228 0.5056 0.5
C C15 4 0.2619 0.5199 0.3761 0.5
C C16 4 0.2638 0.1655 0.4624 0.5
C C17 4 0.2991 0.1203 0.3017 0.5
C C18 4 0.3000 0.2025 0.3449 0.5
C C19 2 0.1048 0.7500 0.9453 1.0
C C20 2 0.1657 0.7500 0.8362 1.0
C C21 2 0.2231 0.7500 0.0711 1.0
C C22 2 0.2449 0.2500 0.8784 1.0
C C23 2 0.3083 0.2500 0.7686 1.0
C C24 2 0.3447 0.7500 0.8552 1.0
C C25 2 0.4078 0.7500 0.0934 1.0
C C26 2 0.4686 0.7500 0.9833 1.0
N N27 2 0.3518 0.2500 0.9997 1.0
N N28 2 0.4752 0.2500 0.7791 1.0
O O29 2 0.1778 0.2500 0.6489 1.0
]
|
[0.264,0.267,0.284,0.31,0.541,0.23,0.339,0.537,0.804,0.574,0.419,0.426,0.237,0.556,0.196,0.187,0.133,0.165,0.284,0.23,1.0,0.811,0.506,0.498,0.34,0.328,0.306,0.178,0.164,0.163,0.158,0.152,0.152,0.15,0.149,0.141,0.139,0.139,0.13,0.122]
|
COD
|
2234865
|
C24H16BrN3OS3
|
data_[H32C48S6Br2N6O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4300]
_cell_length_b [7.6019]
_cell_length_c [22.1933]
_cell_angle_alpha [89.3150]
_cell_angle_beta [89.1700]
_cell_angle_gamma [64.8910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C24S3BrN3O]
_chemical_formula_sum '[H32 C48 S6 Br2 N6 O2]'
_cell_volume [1134.9267]
_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 0.0172 0.2808 0.0781 1.0
H H1 2 0.0178 0.1174 0.1680 1.0
H H2 2 0.0620 0.8801 0.3329 1.0
H H3 2 0.0659 0.2683 0.2039 1.0
H H4 2 0.0680 0.4307 0.1137 1.0
H H5 2 0.1096 0.9511 0.0830 1.0
H H6 2 0.1138 0.1335 0.7532 1.0
H H7 2 0.1383 0.5762 0.8765 1.0
H H8 2 0.2075 0.7928 0.4315 1.0
H H9 2 0.2112 0.0638 0.2731 1.0
H H10 2 0.2269 0.7687 0.9969 1.0
H H11 2 0.2281 0.2762 0.9718 1.0
H H12 2 0.2411 0.4620 0.3157 1.0
H H13 2 0.4130 0.9962 0.3554 1.0
H H14 2 0.4416 0.3463 0.0304 1.0
H H15 2 0.4580 0.3753 0.4032 1.0
C C16 2 0.0006 0.3473 0.1157 1.0
C C17 2 0.0059 0.1390 0.6339 1.0
C C18 2 0.0111 0.2606 0.4725 1.0
C C19 2 0.0480 0.2087 0.5352 1.0
C C20 2 0.0786 0.8109 0.4230 1.0
C C21 2 0.0873 0.2003 0.1659 1.0
C C22 2 0.1542 0.6551 0.6082 1.0
C C23 2 0.1960 0.1204 0.6370 1.0
C C24 2 0.2423 0.9095 0.0717 1.0
C C25 2 0.2503 0.0895 0.7476 1.0
C C26 2 0.3133 0.7977 0.0204 1.0
C C27 2 0.3225 0.6041 0.6470 1.0
C C28 2 0.3283 0.0748 0.6892 1.0
C C29 2 0.3462 0.0294 0.2676 1.0
C C30 2 0.3622 0.2273 0.9614 1.0
C C31 2 0.3675 0.9603 0.1065 1.0
C C32 2 0.3701 0.4525 0.3150 1.0
C C33 2 0.3721 0.0401 0.7971 1.0
C C34 2 0.4214 0.0232 0.2097 1.0
C C35 2 0.4320 0.1113 0.9112 1.0
C C36 2 0.4599 0.4854 0.2659 1.0
C C37 2 0.4684 0.9853 0.3170 1.0
C C38 2 0.4887 0.2710 0.9961 1.0
C C39 2 0.4959 0.4019 0.3653 1.0
S S40 2 0.2727 0.0418 0.8699 1.0
S S41 2 0.2746 0.1641 0.5666 1.0
S S42 2 0.3011 0.5463 0.7214 1.0
Br Br43 2 0.3524 0.5597 0.1891 1.0
N N44 2 0.0218 0.3301 0.3784 1.0
N N45 2 0.1313 0.2746 0.4319 1.0
N N46 2 0.3009 0.0788 0.1577 1.0
O O47 2 0.1732 0.6965 0.5489 1.0
]
|
[0.261,0.301,0.172,0.548,0.291,0.318,0.277,0.319,0.304,0.62,0.27,0.292,0.153,0.515,0.275,0.449,0.424,0.446,0.249,0.274,1.0,0.999,0.432,0.292,0.282,0.24,0.23,0.228,0.192,0.181,0.146,0.144,0.139,0.136,0.135,0.135,0.131,0.13,0.128,0.124]
|
COD
|
2011959
|
C12H16O5
|
data_[H128C96O40]
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 [C2/c]
_cell_length_a [7.5450]
_cell_length_b [10.7500]
_cell_length_c [27.3360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C12O5]
_chemical_formula_sum '[H128 C96 O40]'
_cell_volume [2209.7649]
_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 0.0506 0.4113 0.1974 1.0
H H1 8 0.0628 0.1178 0.3589 1.0
H H2 8 0.0812 0.2512 0.7902 1.0
H H3 8 0.0831 0.1598 0.0218 1.0
H H4 8 0.0949 0.2228 0.0737 1.0
H H5 8 0.0953 0.4868 0.0494 1.0
H H6 8 0.1244 0.0791 0.0692 1.0
H H7 8 0.1294 0.2529 0.5552 1.0
H H8 8 0.1547 0.1878 0.2652 1.0
H H9 8 0.1759 0.0281 0.7834 1.0
H H10 8 0.1763 0.4415 0.8130 1.0
H H11 8 0.1857 0.1703 0.7014 1.0
H H12 8 0.2003 0.0407 0.9495 1.0
H H13 8 0.2169 0.4300 0.5190 1.0
H H14 8 0.2181 0.3506 0.3781 1.0
H H15 8 0.2308 0.1951 0.8663 1.0
C C16 8 0.0277 0.2829 0.8192 1.0
C C17 8 0.0655 0.4201 0.8274 1.0
C C18 8 0.0700 0.3222 0.9035 1.0
C C19 8 0.0782 0.4946 0.1929 1.0
C C20 8 0.1060 0.2203 0.8664 1.0
C C21 8 0.1264 0.2929 0.5874 1.0
C C22 8 0.1424 0.1584 0.0543 1.0
C C23 8 0.1707 0.2439 0.6804 1.0
C C24 8 0.1745 0.1969 0.6273 1.0
C C25 8 0.1905 0.1612 0.2989 1.0
C C26 8 0.2111 0.4764 0.5488 1.0
C C27 8 0.2427 0.4680 0.7048 1.0
O O28 8 0.0145 0.1225 0.6229 1.0
O O29 8 0.0325 0.1636 0.3247 1.0
O O30 8 0.0901 0.4377 0.8802 1.0
O O31 8 0.1709 0.3212 0.9486 1.0
O O32 8 0.2425 0.3955 0.5897 1.0
]
|
[0.213,0.291,0.326,0.378,0.522,0.363,0.386,0.481,0.505,0.666,0.461,0.268,0.187,0.325,0.572,0.427,0.345,0.322,0.576,0.583,1.0,0.663,0.632,0.578,0.545,0.523,0.476,0.396,0.36,0.348,0.325,0.323,0.319,0.305,0.284,0.257,0.236,0.235,0.226,0.224]
|
COD
|
2225509
|
C6H13O3PSe
|
data_[P4H52C24Se4O12]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.2252]
_cell_length_b [9.4842]
_cell_length_c [11.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [PH13C6SeO3]
_chemical_formula_sum '[P4 H52 C24 Se4 O12]'
_cell_volume [980.2158]
_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 0.1923 0.3473 0.8818 1.0
H H1 4 0.0184 0.4027 0.2449 1.0
H H2 4 0.0453 0.1668 0.4334 1.0
H H3 4 0.0785 0.0361 0.2075 1.0
H H4 4 0.0957 0.1479 0.1061 1.0
H H5 4 0.1353 0.1655 0.5679 1.0
H H6 4 0.1587 0.0416 0.4783 1.0
H H7 4 0.2882 0.4426 0.1257 1.0
H H8 4 0.3017 0.3799 0.4614 1.0
H H9 4 0.3493 0.0901 0.7588 1.0
H H10 4 0.4173 0.3285 0.1592 1.0
H H11 4 0.4241 0.0427 0.2075 1.0
H H12 4 0.4427 0.3815 0.3986 1.0
H H13 4 0.4463 0.3577 0.6576 1.0
Se Se14 4 0.0019 0.4622 0.9266 1.0
C C15 4 0.0265 0.0859 0.1365 1.0
C C16 4 0.0866 0.1066 0.5014 1.0
C C17 4 0.3592 0.3836 0.0927 1.0
C C18 4 0.3748 0.4419 0.4339 1.0
C C19 4 0.4408 0.0359 0.7641 1.0
C C20 4 0.4621 0.4780 0.0400 1.0
O O21 4 0.1521 0.2389 0.7910 1.0
O O22 4 0.2776 0.2862 0.0038 1.0
O O23 4 0.2985 0.4613 0.8432 1.0
]
|
[0.176,0.421,0.253,0.459,0.676,0.273,0.455,0.302,0.625,0.494,0.496,0.327,0.303,0.609,0.53,0.273,0.307,0.492,0.478,0.769,1.0,0.834,0.7,0.692,0.639,0.59,0.579,0.57,0.525,0.511,0.508,0.472,0.471,0.45,0.44,0.411,0.403,0.395,0.39,0.378]
|
COD
|
2018580
|
C16H12O5
|
data_[H48C64O20]
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 [6.1986]
_cell_length_b [24.5470]
_cell_length_c [8.1004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16O5]
_chemical_formula_sum '[H48 C64 O20]'
_cell_volume [1227.1234]
_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 0.0214 0.1335 0.8043 1.0
H H1 4 0.0620 0.1089 0.4240 1.0
H H2 4 0.1050 0.7468 0.3581 1.0
H H3 4 0.1301 0.0371 0.8988 1.0
H H4 4 0.1440 0.5351 0.9260 1.0
H H5 4 0.2026 0.1520 0.9469 1.0
H H6 4 0.2073 0.6998 0.9477 1.0
H H7 4 0.2113 0.1738 0.7615 1.0
H H8 4 0.2429 0.6600 0.4127 1.0
H H9 4 0.2467 0.7417 0.5329 1.0
H H10 4 0.2626 0.2288 0.3097 1.0
H H11 4 0.4649 0.6363 0.8257 1.0
C C12 4 0.1749 0.1427 0.8293 1.0
C C13 4 0.2300 0.7387 0.9271 1.0
C C14 4 0.2545 0.0420 0.8403 1.0
C C15 4 0.2641 0.1458 0.3202 1.0
C C16 4 0.3067 0.0441 0.3229 1.0
C C17 4 0.3110 0.5574 0.3576 1.0
C C18 4 0.3121 0.0945 0.7910 1.0
C C19 4 0.3374 0.1972 0.2786 1.0
C C20 4 0.3673 0.6564 0.3534 1.0
C C21 4 0.3764 0.0985 0.2761 1.0
C C22 4 0.3780 0.5563 0.8303 1.0
C C23 4 0.3783 0.5026 0.3039 1.0
C C24 4 0.4353 0.5033 0.7823 1.0
C C25 4 0.4392 0.6054 0.3102 1.0
C C26 4 0.4803 0.7025 0.3086 1.0
C C27 4 0.4950 0.1009 0.7072 1.0
O O28 4 0.0868 0.1440 0.4042 1.0
O O29 4 0.1410 0.0383 0.3989 1.0
O O30 4 0.1552 0.5635 0.4375 1.0
O O31 4 0.2050 0.5662 0.9150 1.0
O O32 4 0.4223 0.7455 0.8429 1.0
]
|
[0.08,0.361,0.225,0.159,0.361,0.392,0.245,0.178,0.316,0.674,0.496,0.64,0.227,0.29,0.531,0.321,0.457,0.5,0.16,0.577,1.0,0.82,0.784,0.679,0.517,0.495,0.465,0.463,0.403,0.393,0.371,0.344,0.284,0.254,0.223,0.211,0.203,0.178,0.167,0.164]
|
COD
|
2235968
|
C38H24O6
|
data_[H192C304O48]
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 [Pbca]
_cell_length_a [12.4307]
_cell_length_b [25.3332]
_cell_length_c [18.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C19O3]
_chemical_formula_sum '[H192 C304 O48]'
_cell_volume [5670.8886]
_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 8 0.0121 0.0935 0.4337 1.0
H H1 8 0.0158 0.7310 0.4224 1.0
H H2 8 0.0167 0.1814 0.3525 1.0
H H3 8 0.0220 0.6316 0.2530 1.0
H H4 8 0.0591 0.2497 0.7120 1.0
H H5 8 0.0769 0.7140 0.7155 1.0
H H6 8 0.1109 0.0868 0.8274 1.0
H H7 8 0.1130 0.2239 0.4608 1.0
H H8 8 0.1205 0.0468 0.2077 1.0
H H9 8 0.1222 0.7160 0.0756 1.0
H H10 8 0.1252 0.6990 0.8850 1.0
H H11 8 0.1362 0.6150 0.9930 1.0
H H12 8 0.1438 0.5873 0.8693 1.0
H H13 8 0.1465 0.0167 0.6066 1.0
H H14 8 0.1534 0.0448 0.4835 1.0
H H15 8 0.1540 0.0758 0.0883 1.0
H H16 8 0.1597 0.1508 0.2143 1.0
H H17 8 0.1737 0.0593 0.9564 1.0
H H18 8 0.1797 0.0022 0.8564 1.0
H H19 8 0.1908 0.2014 0.9071 1.0
H H20 8 0.1994 0.1991 0.1074 1.0
H H21 8 0.2197 0.1513 0.4911 1.0
H H22 8 0.2201 0.2041 0.6954 1.0
H H23 8 0.2462 0.1226 0.7537 1.0
C C24 8 0.0001 0.5290 0.7925 1.0
C C25 8 0.0004 0.0491 0.6303 1.0
C C26 8 0.0028 0.1464 0.8126 1.0
C C27 8 0.0093 0.0822 0.4840 1.0
C C28 8 0.0114 0.6953 0.7218 1.0
C C29 8 0.0560 0.6752 0.1612 1.0
C C30 8 0.0664 0.6401 0.4845 1.0
C C31 8 0.0692 0.2164 0.7352 1.0
C C32 8 0.0788 0.5950 0.9725 1.0
C C33 8 0.0788 0.6458 0.2240 1.0
C C34 8 0.0834 0.5785 0.8992 1.0
C C35 8 0.0861 0.6252 0.6414 1.0
C C36 8 0.0888 0.0367 0.5864 1.0
C C37 8 0.0915 0.7291 0.4293 1.0
C C38 8 0.0921 0.5675 0.6227 1.0
C C39 8 0.0929 0.0534 0.5134 1.0
C C40 8 0.0951 0.5307 0.6788 1.0
C C41 8 0.0999 0.1198 0.8035 1.0
C C42 8 0.1104 0.5844 0.4843 1.0
C C43 8 0.1123 0.5501 0.5479 1.0
C C44 8 0.1185 0.0228 0.1672 1.0
C C45 8 0.1360 0.0042 0.0361 1.0
C C46 8 0.1366 0.5637 0.4162 1.0
C C47 8 0.1375 0.6842 0.4606 1.0
C C48 8 0.1383 0.6955 0.1183 1.0
C C49 8 0.1383 0.0396 0.0969 1.0
C C50 8 0.1563 0.7290 0.9081 1.0
C C51 8 0.1594 0.0228 0.9637 1.0
C C52 8 0.1616 0.5104 0.4045 1.0
C C53 8 0.1650 0.1895 0.7256 1.0
C C54 8 0.1803 0.1411 0.7600 1.0
C C55 8 0.1851 0.6372 0.2445 1.0
C C56 8 0.1883 0.2250 0.4520 1.0
C C57 8 0.2134 0.6060 0.3115 1.0
C C58 8 0.2325 0.1570 0.2008 1.0
C C59 8 0.2345 0.2307 0.9204 1.0
C C60 8 0.2440 0.6859 0.1375 1.0
C C61 8 0.2481 0.6822 0.4709 1.0
O O62 8 0.0277 0.1471 0.9993 1.0
O O63 8 0.0653 0.5002 0.2339 1.0
O O64 8 0.0853 0.5486 0.7523 1.0
O O65 8 0.1246 0.5966 0.3542 1.0
O O66 8 0.1576 0.6540 0.6190 1.0
O O67 8 0.1981 0.0910 0.3276 1.0
]
|
[0.219,0.512,0.248,0.289,0.232,0.257,0.186,0.116,0.077,0.156,0.336,0.134,0.324,0.283,0.29,0.216,0.333,0.178,0.247,0.291,1.0,0.947,0.881,0.808,0.679,0.665,0.639,0.63,0.539,0.506,0.482,0.478,0.447,0.391,0.378,0.358,0.343,0.333,0.31,0.301]
|
COD
|
2233483
|
C14H11NS
|
data_[H44C56S4N4]
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 [9.6350]
_cell_length_b [10.2220]
_cell_length_c [11.9740]
_cell_angle_alpha [98.4910]
_cell_angle_beta [95.2960]
_cell_angle_gamma [93.5730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C14SN]
_chemical_formula_sum '[H44 C56 S4 N4]'
_cell_volume [1157.9427]
_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 0.0469 0.2731 0.8372 1.0
H H1 2 0.1009 0.7890 0.6659 1.0
H H2 2 0.1367 0.5072 0.6711 1.0
H H3 2 0.1401 0.7452 0.4754 1.0
H H4 2 0.1411 0.1133 0.6803 1.0
H H5 2 0.1605 0.4686 0.4766 1.0
H H6 2 0.1623 0.0754 0.4863 1.0
H H7 2 0.1627 0.1306 0.9393 1.0
H H8 2 0.1770 0.2538 0.3848 1.0
H H9 2 0.1838 0.6219 0.2249 1.0
H H10 2 0.1888 0.3949 0.1607 1.0
H H11 2 0.2791 0.8911 0.8022 1.0
H H12 2 0.3645 0.0585 0.0272 1.0
H H13 2 0.3748 0.2801 0.2256 1.0
H H14 2 0.3937 0.4374 0.8534 1.0
H H15 2 0.4053 0.6344 0.0579 1.0
H H16 2 0.4200 0.8232 0.9704 1.0
H H17 2 0.4461 0.6086 0.6440 1.0
H H18 2 0.4514 0.3822 0.5794 1.0
H H19 2 0.4596 0.1000 0.4433 1.0
H H20 2 0.4669 0.8293 0.3656 1.0
H H21 2 0.4997 0.9462 0.7478 1.0
C C22 2 0.1083 0.5779 0.9067 1.0
C C23 2 0.1284 0.3318 0.8232 1.0
C C24 2 0.1370 0.3145 0.6954 1.0
C C25 2 0.1426 0.4193 0.6340 1.0
C C26 2 0.1449 0.1859 0.6392 1.0
C C27 2 0.1569 0.3963 0.5181 1.0
C C28 2 0.1583 0.1633 0.5241 1.0
C C29 2 0.1658 0.2691 0.4635 1.0
C C30 2 0.1901 0.8124 0.6436 1.0
C C31 2 0.2093 0.9258 0.2560 1.0
C C32 2 0.2133 0.7861 0.5305 1.0
C C33 2 0.2505 0.1782 0.9392 1.0
C C34 2 0.2590 0.2900 0.8865 1.0
C C35 2 0.2592 0.5752 0.2516 1.0
C C36 2 0.2621 0.4404 0.2133 1.0
C C37 2 0.2960 0.8725 0.7248 1.0
C C38 2 0.3441 0.8197 0.4971 1.0
C C39 2 0.3660 0.6420 0.3286 1.0
C C40 2 0.3704 0.1357 0.9919 1.0
C C41 2 0.3709 0.7900 0.3725 1.0
C C42 2 0.3724 0.3722 0.2521 1.0
C C43 2 0.3875 0.3600 0.8885 1.0
C C44 2 0.4267 0.9054 0.6925 1.0
C C45 2 0.4506 0.8783 0.5787 1.0
C C46 2 0.4756 0.5728 0.3675 1.0
C C47 2 0.4787 0.4382 0.3292 1.0
C C48 2 0.4931 0.6823 0.0586 1.0
C C49 2 0.4982 0.2057 0.9932 1.0
S S50 2 0.1066 0.7302 0.9601 1.0
S S51 2 0.1188 0.0197 0.1891 1.0
N N52 2 0.1040 0.4664 0.8673 1.0
N N53 2 0.2725 0.8545 0.3043 1.0
]
|
[0.237,0.262,0.239,0.352,0.237,0.237,0.311,0.269,0.242,0.576,0.378,0.309,0.322,0.277,0.55,0.559,0.401,0.307,0.23,0.884,1.0,0.758,0.595,0.442,0.398,0.349,0.346,0.302,0.288,0.287,0.268,0.256,0.224,0.216,0.19,0.186,0.181,0.179,0.177,0.167]
|
COD
|
2206806
|
C15H15NO4S
|
data_[H60C60S4N4O16]
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 [P2_1/c]
_cell_length_a [10.2540]
_cell_length_b [17.0933]
_cell_length_c [8.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C15SNO4]
_chemical_formula_sum '[H60 C60 S4 N4 O16]'
_cell_volume [1411.9170]
_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 0.0169 0.2008 0.5428 1.0
H H1 4 0.0266 0.5816 0.4676 1.0
H H2 4 0.0534 0.1484 0.3921 1.0
H H3 4 0.1281 0.1840 0.0717 1.0
H H4 4 0.1572 0.1351 0.9138 1.0
H H5 4 0.1632 0.5057 0.0611 1.0
H H6 4 0.1923 0.7255 0.9336 1.0
H H7 4 0.2262 0.6367 0.4678 1.0
H H8 4 0.2771 0.2019 0.6327 1.0
H H9 4 0.2830 0.7424 0.0907 1.0
H H10 4 0.3020 0.5234 0.2982 1.0
H H11 4 0.3440 0.1576 0.3850 1.0
H H12 4 0.4039 0.6133 0.6347 1.0
H H13 4 0.4046 0.1798 0.8723 1.0
H H14 4 0.4945 0.5870 0.2799 1.0
C C15 4 0.0171 0.1985 0.4226 1.0
C C16 4 0.0325 0.6309 0.5294 1.0
C C17 4 0.0960 0.1715 0.9598 1.0
C C18 4 0.1631 0.6666 0.5299 1.0
C C19 4 0.1945 0.7478 0.0443 1.0
C C20 4 0.2435 0.5304 0.0526 1.0
C C21 4 0.2826 0.5560 0.9020 1.0
C C22 4 0.3268 0.5419 0.1958 1.0
C C23 4 0.3556 0.1751 0.6276 1.0
C C24 4 0.3962 0.1487 0.4805 1.0
C C25 4 0.4051 0.5951 0.8843 1.0
C C26 4 0.4325 0.1616 0.7712 1.0
C C27 4 0.4417 0.5796 0.1844 1.0
C C28 4 0.4523 0.6223 0.7331 1.0
C C29 4 0.4836 0.6078 0.0333 1.0
S S30 4 0.1751 0.5371 0.7294 1.0
N N31 4 0.1201 0.6262 0.6825 1.0
O O32 4 0.0649 0.0054 0.2843 1.0
O O33 4 0.0967 0.2409 0.8645 1.0
O O34 4 0.1107 0.7040 0.1424 1.0
O O35 4 0.2453 0.5034 0.5978 1.0
]
|
[0.162,0.474,0.326,0.414,0.15,0.513,0.32,0.408,0.274,0.224,0.32,0.458,0.168,0.341,0.32,0.201,0.514,0.196,0.912,0.26,1.0,0.758,0.748,0.732,0.683,0.659,0.584,0.548,0.54,0.474,0.444,0.424,0.376,0.37,0.362,0.35,0.331,0.33,0.317,0.315]
|
COD
|
2233941
|
C21H12Fe2N2O6S3
|
data_[Fe8H48C84S12N8O24]
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
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 [P2_1/c]
_cell_length_a [13.8606]
_cell_length_b [7.6900]
_cell_length_c [21.5052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2H12C21S3(NO3)2]
_chemical_formula_sum '[Fe8 H48 C84 S12 N8 O24]'
_cell_volume [2290.1064]
_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 4 0.1104 0.2177 0.6496 1.0
Fe Fe1 4 0.1391 0.5872 0.1140 1.0
H H2 4 0.2254 0.5101 0.3029 1.0
H H3 4 0.2315 0.2133 0.8444 1.0
H H4 4 0.2586 0.0321 0.3974 1.0
H H5 4 0.2640 0.6396 0.2538 1.0
H H6 4 0.3293 0.1159 0.0200 1.0
H H7 4 0.3633 0.5459 0.1785 1.0
H H8 4 0.3992 0.1468 0.6772 1.0
H H9 4 0.4110 0.1284 0.2139 1.0
H H10 4 0.4288 0.1474 0.5095 1.0
H H11 4 0.4376 0.6251 0.7677 1.0
H H12 4 0.4602 0.6466 0.6430 1.0
H H13 4 0.4657 0.6332 0.0712 1.0
C C14 4 0.0190 0.7131 0.8467 1.0
C C15 4 0.0267 0.7039 0.1176 1.0
C C16 4 0.0989 0.1660 0.0775 1.0
C C17 4 0.1232 0.5549 0.0318 1.0
C C18 4 0.1301 0.0967 0.2006 1.0
C C19 4 0.2184 0.7281 0.6143 1.0
C C20 4 0.2373 0.5242 0.2591 1.0
C C21 4 0.2736 0.2049 0.3289 1.0
C C22 4 0.2899 0.0515 0.3607 1.0
C C23 4 0.3195 0.2394 0.2735 1.0
C C24 4 0.3427 0.0742 0.6819 1.0
C C25 4 0.3522 0.5756 0.8392 1.0
C C26 4 0.3713 0.1217 0.9874 1.0
C C27 4 0.3726 0.7378 0.8725 1.0
C C28 4 0.3753 0.5122 0.4440 1.0
C C29 4 0.3806 0.1106 0.2511 1.0
C C30 4 0.3963 0.5421 0.7835 1.0
C C31 4 0.4307 0.2383 0.4810 1.0
C C32 4 0.4388 0.5052 0.3952 1.0
C C33 4 0.4943 0.2294 0.4322 1.0
C C34 4 0.4980 0.1393 0.8895 1.0
S S35 4 0.1193 0.5132 0.2146 1.0
S S36 4 0.2545 0.1217 0.6166 1.0
S S37 4 0.3097 0.7044 0.4389 1.0
N N38 4 0.3086 0.1004 0.7427 1.0
N N39 4 0.4359 0.6488 0.3559 1.0
O O40 4 0.0424 0.2189 0.8791 1.0
O O41 4 0.0923 0.0933 0.0317 1.0
O O42 4 0.1005 0.7143 0.8468 1.0
O O43 4 0.1122 0.5315 0.9796 1.0
O O44 4 0.1379 0.5230 0.7307 1.0
O O45 4 0.2701 0.6136 0.6132 1.0
]
|
[0.273,0.273,0.668,0.525,0.37,0.183,0.327,0.419,0.54,0.154,0.305,0.237,0.157,0.996,0.484,0.319,0.393,0.582,0.551,0.27,1.0,0.52,0.475,0.445,0.323,0.321,0.295,0.283,0.282,0.274,0.264,0.259,0.234,0.218,0.206,0.197,0.187,0.184,0.18,0.171]
|
COD
|
2201678
|
C26H28N12NiO
|
data_[Ni4H112C104N48O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [12.1680]
_cell_length_b [11.9830]
_cell_length_c [18.9707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH28C26N12O]
_chemical_formula_sum '[Ni4 H112 C104 N48 O4]'
_cell_volume [2614.5882]
_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
[
Ni Ni0 4 0.2932 0.0053 0.2272 1.0
H H1 4 0.0228 0.5023 0.2019 1.0
H H2 4 0.0346 0.1921 0.2116 1.0
H H3 4 0.0689 0.0253 0.1897 1.0
H H4 4 0.1002 0.5273 0.2813 1.0
H H5 4 0.1029 0.0624 0.1293 1.0
H H6 4 0.1072 0.2300 0.1623 1.0
H H7 4 0.1219 0.7216 0.4895 1.0
H H8 4 0.1335 0.5930 0.9815 1.0
H H9 4 0.1601 0.0534 0.6338 1.0
H H10 4 0.1658 0.1425 0.7959 1.0
H H11 4 0.1673 0.1447 0.5281 1.0
H H12 4 0.1729 0.6005 0.4091 1.0
H H13 4 0.1933 0.6239 0.6233 1.0
H H14 4 0.1968 0.5073 0.8945 1.0
H H15 4 0.2554 0.7096 0.1561 1.0
H H16 4 0.3032 0.6188 0.6172 1.0
H H17 4 0.3042 0.1164 0.1157 1.0
H H18 4 0.3110 0.5563 0.2650 1.0
H H19 4 0.3402 0.0552 0.9239 1.0
H H20 4 0.3425 0.1845 0.5165 1.0
H H21 4 0.3513 0.1830 0.1743 1.0
H H22 4 0.3754 0.7444 0.6994 1.0
H H23 4 0.3919 0.7259 0.0082 1.0
H H24 4 0.4589 0.0301 0.1120 1.0
H H25 4 0.4755 0.6045 0.5018 1.0
H H26 4 0.4841 0.6395 0.8955 1.0
H H27 4 0.4888 0.6036 0.0968 1.0
H H28 4 0.4917 0.6465 0.3552 1.0
C C29 4 0.0129 0.2407 0.3885 1.0
C C30 4 0.0866 0.1134 0.9649 1.0
C C31 4 0.1056 0.1802 0.2017 1.0
C C32 4 0.1473 0.7493 0.4548 1.0
C C33 4 0.1532 0.6354 0.9502 1.0
C C34 4 0.1775 0.6806 0.4062 1.0
C C35 4 0.1894 0.5842 0.8967 1.0
C C36 4 0.2052 0.2081 0.2694 1.0
C C37 4 0.2124 0.7305 0.3508 1.0
C C38 4 0.2177 0.6524 0.8458 1.0
C C39 4 0.2278 0.0725 0.6279 1.0
C C40 4 0.2351 0.1255 0.5655 1.0
C C41 4 0.2611 0.7258 0.7554 1.0
C C42 4 0.2949 0.7326 0.6864 1.0
C C43 4 0.3219 0.1984 0.8636 1.0
C C44 4 0.3322 0.0450 0.6822 1.0
C C45 4 0.3422 0.1509 0.5570 1.0
C C46 4 0.3707 0.1986 0.3567 1.0
C C47 4 0.3776 0.1221 0.9183 1.0
C C48 4 0.4402 0.0697 0.6740 1.0
C C49 4 0.4452 0.1237 0.6101 1.0
C C50 4 0.4636 0.7457 0.0414 1.0
C C51 4 0.4638 0.0819 0.1537 1.0
C C52 4 0.4726 0.5227 0.2759 1.0
C C53 4 0.4799 0.1698 0.4052 1.0
C C54 4 0.4860 0.1523 0.9650 1.0
N N55 4 0.0070 0.1579 0.9085 1.0
N N56 4 0.0074 0.1515 0.3664 1.0
N N57 4 0.1188 0.0657 0.1782 1.0
N N58 4 0.1502 0.0656 0.0135 1.0
N N59 4 0.2158 0.1955 0.8070 1.0
N N60 4 0.2413 0.6845 0.2922 1.0
N N61 4 0.2497 0.6267 0.7836 1.0
N N62 4 0.2679 0.6258 0.6471 1.0
N N63 4 0.2946 0.1407 0.2967 1.0
N N64 4 0.3494 0.1151 0.1561 1.0
N N65 4 0.3562 0.5127 0.2487 1.0
N N66 4 0.4725 0.5255 0.7655 1.0
O O67 4 0.0601 0.0154 0.7467 1.0
]
|
[0.11,0.275,0.212,0.229,0.395,0.469,0.198,0.403,0.474,0.671,0.373,0.316,0.231,0.387,0.311,0.32,0.4,0.371,0.295,0.32,1.0,0.944,0.709,0.681,0.492,0.462,0.458,0.449,0.432,0.419,0.386,0.382,0.382,0.35,0.32,0.314,0.296,0.295,0.289,0.265]
|
COD
|
2202475
|
C10H28N4O20S4U2
|
data_[U8H112C40S16N16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [Pbca]
_cell_length_a [9.5831]
_cell_length_b [15.6060]
_cell_length_c [18.1212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [UH14C5S2(NO5)2]
_chemical_formula_sum '[U8 H112 C40 S16 N16 O80]'
_cell_volume [2710.0954]
_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
[
U U0 8 0.0750 0.7006 0.8674 1.0
H H1 8 0.0115 0.2281 0.3068 1.0
H H2 8 0.0580 0.0290 0.8764 1.0
H H3 8 0.0594 0.1725 0.3787 1.0
H H4 8 0.0646 0.5884 0.2036 1.0
H H5 8 0.0731 0.7379 0.1155 1.0
H H6 8 0.0870 0.5599 0.4214 1.0
H H7 8 0.0880 0.1089 0.9853 1.0
H H8 8 0.1169 0.5233 0.0989 1.0
H H9 8 0.1258 0.1110 0.1274 1.0
H H10 8 0.1506 0.5497 0.5553 1.0
H H11 8 0.1640 0.6126 0.0590 1.0
H H12 8 0.1727 0.0204 0.1650 1.0
H H13 8 0.1971 0.6539 0.1978 1.0
H H14 8 0.2262 0.0499 0.9709 1.0
C C15 8 0.0466 0.5009 0.4248 1.0
C C16 8 0.1166 0.6284 0.1704 1.0
C C17 8 0.1246 0.0489 0.9836 1.0
C C18 8 0.1717 0.5774 0.1049 1.0
C C19 8 0.1775 0.0561 0.1193 1.0
S S20 8 0.1971 0.1414 0.7590 1.0
S S21 8 0.2240 0.2009 0.5139 1.0
N N22 8 0.0222 0.6971 0.1484 1.0
N N23 8 0.1061 0.0081 0.0580 1.0
O O24 8 0.0509 0.5935 0.8958 1.0
O O25 8 0.1005 0.6910 0.3403 1.0
O O26 8 0.1070 0.2443 0.5545 1.0
O O27 8 0.1180 0.2056 0.7150 1.0
O O28 8 0.1505 0.0556 0.7440 1.0
O O29 8 0.1508 0.6539 0.7443 1.0
O O30 8 0.1717 0.1374 0.4627 1.0
O O31 8 0.1789 0.6629 0.5671 1.0
O O32 8 0.1814 0.1649 0.8387 1.0
O O33 8 0.2024 0.7285 0.9744 1.0
]
|
[0.442,0.422,0.301,0.457,0.307,0.329,0.699,0.624,0.259,0.97,0.567,0.479,0.75,0.517,0.567,0.543,0.643,0.643,0.517,0.626,1.0,0.965,0.965,0.941,0.867,0.821,0.678,0.635,0.631,0.588,0.554,0.553,0.536,0.526,0.524,0.523,0.522,0.517,0.514,0.51]
|
COD
|
2212828
|
C32H72Br6N2Pd2
|
data_[H288Pd8C128Br24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6410]
_cell_length_b [14.8690]
_cell_length_c [22.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H36PdC16Br3N]
_chemical_formula_sum '[H288 Pd8 C128 Br24 N8]'
_cell_volume [4486.8551]
_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 0.0015 0.6375 0.5440 1.0
H H1 4 0.0019 0.6810 0.0417 1.0
H H2 4 0.0051 0.0471 0.8462 1.0
H H3 4 0.0240 0.0909 0.4938 1.0
H H4 4 0.0339 0.5888 0.0730 1.0
H H5 4 0.0513 0.1145 0.6519 1.0
H H6 4 0.0575 0.0193 0.6822 1.0
H H7 4 0.0602 0.1418 0.7527 1.0
H H8 4 0.0622 0.6671 0.6067 1.0
H H9 4 0.0643 0.0153 0.9091 1.0
H H10 4 0.0941 0.5071 0.5479 1.0
H H11 4 0.0959 0.1797 0.8533 1.0
H H12 4 0.1002 0.5098 0.8938 1.0
H H13 4 0.1029 0.7119 0.7570 1.0
H H14 4 0.1062 0.1462 0.3941 1.0
H H15 4 0.1197 0.0038 0.7916 1.0
Pd Pd16 4 0.1218 0.1682 0.1513 1.0
H H17 4 0.1361 0.6858 0.1867 1.0
H H18 4 0.1509 0.6101 0.8399 1.0
H H19 4 0.1515 0.1530 0.9178 1.0
H H20 4 0.1541 0.5354 0.6112 1.0
H H21 4 0.1547 0.5118 0.9614 1.0
H H22 4 0.1618 0.0249 0.6122 1.0
H H23 4 0.1639 0.1455 0.4608 1.0
H H24 4 0.1646 0.5911 0.5534 1.0
H H25 4 0.1658 0.1677 0.7393 1.0
H H26 4 0.1735 0.6688 0.7170 1.0
H H27 4 0.1801 0.6506 0.2517 1.0
H H28 4 0.2007 0.7251 0.0226 1.0
H H29 4 0.2009 0.5368 0.3884 1.0
H H30 4 0.2139 0.5581 0.7995 1.0
H H31 4 0.2171 0.6516 0.9400 1.0
H H32 4 0.2190 0.1067 0.6461 1.0
H H33 4 0.2195 0.6563 0.0762 1.0
H H34 4 0.2234 0.0220 0.7734 1.0
H H35 4 0.2257 0.0117 0.6768 1.0
H H36 4 0.2437 0.0597 0.3681 1.0
H H37 4 0.2443 0.7386 0.8334 1.0
H H38 4 0.2488 0.0528 0.9741 1.0
H H39 4 0.2497 0.2123 0.8264 1.0
H H40 4 0.2507 0.6938 0.2116 1.0
H H41 4 0.2522 0.7431 0.5871 1.0
H H42 4 0.2883 0.6007 0.4835 1.0
H H43 4 0.2975 0.0463 0.4350 1.0
H H44 4 0.3029 0.5179 0.3683 1.0
H H45 4 0.3059 0.1827 0.8901 1.0
H H46 4 0.3096 0.6865 0.7938 1.0
H H47 4 0.3109 0.5584 0.0126 1.0
H H48 4 0.3145 0.6944 0.9249 1.0
H H49 4 0.3444 0.5177 0.5715 1.0
Pd Pd50 4 0.3490 0.2107 0.0964 1.0
H H51 4 0.3512 0.0723 0.9538 1.0
H H52 4 0.3515 0.1248 0.7792 1.0
H H53 4 0.3681 0.7405 0.0283 1.0
H H54 4 0.3760 0.5314 0.7871 1.0
H H55 4 0.3807 0.5511 0.2231 1.0
H H56 4 0.3846 0.0546 0.3286 1.0
H H57 4 0.3860 0.6706 0.0812 1.0
H H58 4 0.3894 0.5827 0.4616 1.0
H H59 4 0.4025 0.0833 0.8413 1.0
H H60 4 0.4101 0.5963 0.9960 1.0
H H61 4 0.4156 0.7416 0.6906 1.0
H H62 4 0.4163 0.2330 0.3111 1.0
H H63 4 0.4178 0.5973 0.5664 1.0
H H64 4 0.4179 0.6216 0.8708 1.0
H H65 4 0.4287 0.6391 0.6776 1.0
H H66 4 0.4325 0.5372 0.9128 1.0
H H67 4 0.4410 0.5229 0.1359 1.0
H H68 4 0.4454 0.0007 0.0495 1.0
H H69 4 0.4492 0.0639 0.6764 1.0
H H70 4 0.4676 0.2253 0.8729 1.0
H H71 4 0.4749 0.6108 0.2212 1.0
H H72 4 0.4801 0.6806 0.7394 1.0
H H73 4 0.4838 0.5243 0.2617 1.0
C C74 4 0.0167 0.1192 0.4549 1.0
C C75 4 0.0358 0.6155 0.5827 1.0
C C76 4 0.0383 0.0676 0.8857 1.0
C C77 4 0.0944 0.0742 0.6787 1.0
C C78 4 0.1134 0.1145 0.4324 1.0
C C79 4 0.1195 0.5571 0.5729 1.0
C C80 4 0.1203 0.1180 0.7410 1.0
C C81 4 0.1229 0.1293 0.8783 1.0
C C82 4 0.1489 0.0209 0.4236 1.0
C C83 4 0.1682 0.0503 0.7881 1.0
C C84 4 0.1695 0.7141 0.7476 1.0
C C85 4 0.1831 0.0525 0.6510 1.0
C C86 4 0.1855 0.6961 0.2222 1.0
C C87 4 0.2172 0.6041 0.8304 1.0
C C88 4 0.2434 0.6909 0.8038 1.0
C C89 4 0.2454 0.7080 0.0587 1.0
C C90 4 0.2483 0.0205 0.4031 1.0
C C91 4 0.2523 0.0083 0.8882 1.0
C C92 4 0.2829 0.1621 0.8490 1.0
C C93 4 0.2857 0.6389 0.9366 1.0
C C94 4 0.2987 0.0281 0.9529 1.0
C C95 4 0.3415 0.5572 0.4840 1.0
C C96 4 0.3415 0.6868 0.0441 1.0
C C97 4 0.3419 0.6114 0.9988 1.0
C C98 4 0.3721 0.1373 0.8220 1.0
C C99 4 0.3919 0.5414 0.5488 1.0
C C100 4 0.3929 0.5617 0.8763 1.0
C C101 4 0.4099 0.5057 0.8249 1.0
C C102 4 0.4475 0.2131 0.8301 1.0
C C103 4 0.4514 0.5504 0.2243 1.0
C C104 4 0.4608 0.6916 0.6969 1.0
C C105 4 0.4740 0.0031 0.6738 1.0
Br Br106 4 0.0516 0.6963 0.3897 1.0
Br Br107 4 0.0855 0.1166 0.2469 1.0
Br Br108 4 0.1703 0.2209 0.0579 1.0
Br Br109 4 0.2995 0.1435 0.1862 1.0
Br Br110 4 0.3886 0.2161 0.5075 1.0
Br Br111 4 0.4779 0.6896 0.3627 1.0
N N112 4 0.2064 0.0875 0.8506 1.0
N N113 4 0.2858 0.5704 0.8866 1.0
]
|
[0.397,0.456,0.364,0.24,0.447,0.469,0.377,0.42,0.405,0.298,0.291,0.64,0.594,0.466,0.475,0.27,0.394,0.33,0.317,0.545,1.0,0.9,0.739,0.726,0.522,0.494,0.479,0.467,0.463,0.45,0.441,0.433,0.433,0.423,0.419,0.408,0.405,0.381,0.373,0.349]
|
COD
|
2236589
|
C12H8Cl2N4O
|
data_[H32C48N16Cl8O4]
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 [Pna2_1]
_cell_length_a [18.4930]
_cell_length_b [13.8150]
_cell_length_c [5.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H8C12N4Cl2O]
_chemical_formula_sum '[H32 C48 N16 Cl8 O4]'
_cell_volume [1292.7328]
_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 0.0579 0.6325 0.3198 1.0
H H1 4 0.0732 0.9332 0.6517 1.0
H H2 4 0.1168 0.0301 0.6635 1.0
H H3 4 0.1370 0.7220 0.0632 1.0
H H4 4 0.1543 0.3887 0.2248 1.0
H H5 4 0.1824 0.8829 0.1070 1.0
H H6 4 0.1989 0.1381 0.0309 1.0
H H7 4 0.2220 0.5449 0.7785 1.0
C C8 4 0.0466 0.2467 0.3607 1.0
C C9 4 0.1070 0.6333 0.3602 1.0
C C10 4 0.1097 0.9683 0.7506 1.0
C C11 4 0.1211 0.2641 0.4269 1.0
C C12 4 0.1326 0.5807 0.5729 1.0
C C13 4 0.1539 0.6872 0.2079 1.0
C C14 4 0.1656 0.3387 0.3406 1.0
C C15 4 0.1792 0.9124 0.7351 1.0
C C16 4 0.2051 0.5812 0.6366 1.0
C C17 4 0.2270 0.6886 0.2739 1.0
C C18 4 0.2297 0.3214 0.4648 1.0
C C19 4 0.2478 0.1363 0.9875 1.0
N N20 4 0.0118 0.7661 0.8057 1.0
N N21 4 0.1540 0.2036 0.5940 1.0
N N22 4 0.2057 0.8744 0.9618 1.0
N N23 4 0.2221 0.2398 0.6128 1.0
Cl Cl24 4 0.0727 0.5115 0.7603 1.0
Cl Cl25 4 0.0755 0.9906 0.0750 1.0
O O26 4 0.2076 0.9024 0.5214 1.0
]
|
[0.452,0.452,0.493,0.493,0.221,0.424,0.424,0.295,0.295,0.854,0.854,0.455,0.455,0.42,0.836,0.394,0.394,0.836,0.649,0.42,1.0,0.974,0.942,0.933,0.693,0.54,0.515,0.442,0.431,0.357,0.343,0.309,0.307,0.302,0.301,0.301,0.3,0.299,0.295,0.292]
|
COD
|
2223190
|
C28H26CuN4O4
|
data_[Cu2H52C56N8O8]
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 [11.4550]
_cell_length_b [14.4140]
_cell_length_c [7.5491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH26C28(NO)4]
_chemical_formula_sum '[Cu2 H52 C56 N8 O8]'
_cell_volume [1216.6681]
_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 0.0000 0.0000 0.0000 1.0
H H1 4 0.0159 0.6069 0.9708 1.0
H H2 4 0.0330 0.7253 0.4280 1.0
H H3 4 0.0867 0.0517 0.6583 1.0
H H4 4 0.1715 0.6511 0.8798 1.0
H H5 4 0.2384 0.0836 0.3270 1.0
H H6 4 0.2487 0.1403 0.8625 1.0
H H7 4 0.3385 0.2157 0.4405 1.0
H H8 4 0.3588 0.7022 0.8552 1.0
H H9 4 0.3963 0.5030 0.0527 1.0
H H10 4 0.4269 0.6026 0.1330 1.0
H H11 4 0.4839 0.2075 0.7840 1.0
H H12 4 0.4912 0.5157 0.2349 1.0
H H13 4 0.4931 0.1278 0.0566 1.0
C C14 4 0.0300 0.1021 0.6530 1.0
C C15 4 0.0433 0.2238 0.1462 1.0
C C16 4 0.0965 0.1917 0.7070 1.0
C C17 4 0.1556 0.6195 0.7697 1.0
C C18 4 0.2018 0.1406 0.2956 1.0
C C19 4 0.2093 0.1948 0.8187 1.0
C C20 4 0.2412 0.5713 0.5065 1.0
C C21 4 0.2505 0.6190 0.6721 1.0
C C22 4 0.2629 0.2197 0.3646 1.0
C C23 4 0.3411 0.5771 0.4222 1.0
C C24 4 0.3545 0.6702 0.7470 1.0
C C25 4 0.4174 0.5386 0.1625 1.0
C C26 4 0.4423 0.6261 0.4996 1.0
C C27 4 0.4481 0.6737 0.6642 1.0
N N28 4 0.0517 0.5819 0.7237 1.0
N N29 4 0.0938 0.1413 0.1869 1.0
O O30 4 0.1485 0.5230 0.4285 1.0
O O31 4 0.3261 0.5306 0.2608 1.0
]
|
[0.331,0.716,0.432,0.503,0.43,0.323,0.111,0.585,0.414,0.298,0.568,0.301,0.686,0.223,0.613,0.699,0.198,0.272,0.378,0.253,1.0,0.784,0.693,0.684,0.612,0.581,0.573,0.573,0.481,0.451,0.396,0.375,0.339,0.314,0.303,0.294,0.293,0.287,0.285,0.279]
|
COD
|
2206788
|
C10H24Cl2NiP2
|
data_[Ni4P8H96C40Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9470]
_cell_length_b [13.5225]
_cell_length_c [13.6040]
_cell_angle_alpha [83.0166]
_cell_angle_beta [81.8200]
_cell_angle_gamma [74.5149]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiP2H24(C5Cl)2]
_chemical_formula_sum '[Ni4 P8 H96 C40 Cl8]'
_cell_volume [1563.9632]
_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
[
Ni Ni0 2 0.1852 0.2359 0.7273 1.0
Ni Ni1 2 0.2897 0.2561 0.2186 0.833
Ni Ni2 2 0.2880 0.2695 0.2314 0.167
P P3 2 0.0611 0.3000 0.3113 0.167
P P4 2 0.0757 0.2715 0.3153 0.833
P P5 2 0.1588 0.0954 0.8097 1.0
P P6 2 0.2850 0.4057 0.2923 0.167
P P7 2 0.3253 0.3819 0.2856 0.833
P P8 2 0.3844 0.2222 0.8029 1.0
H H9 2 0.0044 0.0725 0.4631 0.167
H H10 2 0.0059 0.1448 0.2943 0.167
H H11 2 0.0256 0.6202 0.8759 0.833
H H12 2 0.0257 0.9750 0.0875 1.0
H H13 2 0.0291 0.6949 0.8870 0.167
H H14 2 0.0304 0.8294 0.0068 1.0
H H15 2 0.0368 0.8232 0.5546 0.833
H H16 2 0.0386 0.1068 0.3553 0.833
H H17 2 0.0566 0.5580 0.7915 0.167
H H18 2 0.0588 0.5882 0.5931 0.833
H H19 2 0.0590 0.3157 0.4818 0.167
H H20 2 0.0661 0.5883 0.5657 0.167
H H21 2 0.0746 0.1638 0.4847 0.167
H H22 2 0.0828 0.3421 0.4637 0.833
H H23 2 0.0854 0.5059 0.3182 0.833
H H24 2 0.0857 0.7657 0.7872 0.833
H H25 2 0.0999 0.5022 0.4095 0.167
H H26 2 0.1052 0.5292 0.2044 0.167
H H27 2 0.1057 0.9007 0.1763 1.0
H H28 2 0.1097 0.3539 0.8995 1.0
H H29 2 0.1182 0.0061 0.6835 1.0
H H30 2 0.1182 0.7572 0.0943 1.0
H H31 2 0.1230 0.7919 0.6271 0.167
H H32 2 0.1314 0.5508 0.7919 0.833
H H33 2 0.1568 0.7358 0.8102 0.167
H H34 2 0.1711 0.0821 0.4083 0.167
H H35 2 0.1722 0.4062 0.9792 1.0
H H36 2 0.1738 0.4771 0.4165 0.833
H H37 2 0.1802 0.0481 0.4912 0.833
H H38 2 0.1865 0.5971 0.7152 0.167
H H39 2 0.1876 0.2848 0.9920 1.0
H H40 2 0.1882 0.6961 0.7029 0.833
H H41 2 0.1907 0.9266 0.7717 1.0
H H42 2 0.1964 0.5574 0.1399 0.833
H H43 2 0.2021 0.8342 0.0225 1.0
H H44 2 0.2068 0.6283 0.8759 0.167
H H45 2 0.2100 0.6081 0.8585 0.833
H H46 2 0.2125 0.1589 0.4914 0.833
H H47 2 0.2183 0.5826 0.2477 0.167
H H48 2 0.2186 0.4104 0.4665 0.167
H H49 2 0.2342 0.0754 0.9708 1.0
H H50 2 0.2670 0.5921 0.0795 0.167
H H51 2 0.2816 0.8352 0.3879 1.0
H H52 2 0.2888 0.0898 0.4007 0.833
H H53 2 0.2956 0.4700 0.0800 0.167
H H54 2 0.3106 0.4699 0.0754 0.833
H H55 2 0.3302 0.9791 0.9110 1.0
H H56 2 0.3518 0.7824 0.2260 1.0
H H57 2 0.3528 0.5774 0.0774 0.833
H H58 2 0.3550 0.3908 0.8417 1.0
H H59 2 0.3593 0.9164 0.3179 1.0
H H60 2 0.3671 0.0331 0.6268 1.0
H H61 2 0.3692 0.9143 0.6274 1.0
H H62 2 0.3698 0.6504 0.5820 0.167
H H63 2 0.3875 0.5394 0.2451 0.833
H H64 2 0.4043 0.6262 0.5304 0.833
H H65 2 0.4157 0.5161 0.1252 0.167
H H66 2 0.4261 0.2849 0.4276 0.833
H H67 2 0.4286 0.4526 0.4595 0.833
H H68 2 0.4292 0.3104 0.9290 1.0
H H69 2 0.4318 0.5482 0.6283 0.833
H H70 2 0.4362 0.7146 0.6608 0.833
H H71 2 0.4389 0.9517 0.7142 1.0
H H72 2 0.4458 0.6998 0.3042 1.0
H H73 2 0.4490 0.6045 0.7371 0.167
H H74 2 0.4535 0.3727 0.4694 0.167
H H75 2 0.4587 0.8352 0.3950 1.0
H H76 2 0.4593 0.1157 0.9471 1.0
H H77 2 0.4646 0.4873 0.3311 0.167
H H78 2 0.4785 0.7229 0.5968 0.167
H H79 2 0.4805 0.9477 0.1492 1.0
H H80 2 0.4960 0.5459 0.8200 0.833
C C81 2 0.0094 0.8138 0.6482 0.167
C C82 2 0.0333 0.9071 0.1258 1.0
C C83 2 0.0409 0.3665 0.4230 0.167
C C84 2 0.0528 0.3740 0.3976 0.833
C C85 2 0.0561 0.1579 0.3958 0.833
C C86 2 0.0662 0.1208 0.4337 0.167
C C87 2 0.0897 0.6201 0.7607 0.167
C C88 2 0.0940 0.7041 0.7522 0.833
C C89 2 0.1019 0.8249 0.0564 1.0
C C90 2 0.1172 0.6131 0.8258 0.833
C C91 2 0.1236 0.6744 0.8402 0.167
C C92 2 0.1464 0.4484 0.3599 0.833
C C93 2 0.1552 0.4283 0.4098 0.167
C C94 2 0.1907 0.3444 0.9437 1.0
C C95 2 0.1965 0.1095 0.4494 0.833
C C96 2 0.1992 0.9904 0.7297 1.0
C C97 2 0.2153 0.5227 0.2135 0.167
C C98 2 0.2919 0.0551 0.9057 1.0
C C99 2 0.3057 0.5254 0.1168 1.0
C C100 2 0.3474 0.3266 0.8833 1.0
C C101 2 0.3575 0.9706 0.6692 1.0
C C102 2 0.3785 0.8459 0.3499 1.0
C C103 2 0.3928 0.4822 0.2046 0.833
C C104 2 0.4294 0.1019 0.8837 1.0
C C105 2 0.4337 0.7704 0.2712 1.0
C C106 2 0.4699 0.3295 0.3745 0.833
C C107 2 0.4718 0.4149 0.3207 0.167
C C108 2 0.4759 0.6521 0.5896 0.167
C C109 2 0.4800 0.5910 0.5769 0.833
Cl Cl110 2 0.0335 0.7494 0.3362 1.0
Cl Cl111 2 0.2340 0.1235 0.1648 0.833
Cl Cl112 2 0.2366 0.3750 0.6422 1.0
Cl Cl113 2 0.2798 0.1313 0.1619 0.167
Cl Cl114 2 0.4764 0.7365 0.8512 0.167
Cl Cl115 2 0.4827 0.7574 0.8726 0.833
]
|
[0.147,0.355,0.364,0.151,0.115,0.328,0.68,0.197,0.893,0.259,0.373,0.685,0.644,0.294,0.202,0.415,0.22,0.463,0.488,0.448,1.0,0.694,0.687,0.512,0.457,0.45,0.417,0.411,0.374,0.354,0.341,0.341,0.341,0.332,0.322,0.318,0.318,0.316,0.303,0.292]
|
COD
|
2219104
|
C14H11Br2NO
|
data_[H44C56Br8N4O4]
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 [12.0860]
_cell_length_b [8.3260]
_cell_length_c [13.5760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14Br2NO]
_chemical_formula_sum '[H44 C56 Br8 N4 O4]'
_cell_volume [1364.0935]
_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 0.0168 0.2262 0.7190 1.0
H H1 4 0.0311 0.1754 0.9362 1.0
H H2 4 0.1027 0.1544 0.0937 1.0
H H3 4 0.1286 0.6811 0.0979 1.0
H H4 4 0.1398 0.5719 0.8144 1.0
H H5 4 0.2420 0.5264 0.4873 1.0
H H6 4 0.2572 0.0781 0.4407 1.0
H H7 4 0.2591 0.0200 0.5508 1.0
H H8 4 0.4014 0.6176 0.1025 1.0
H H9 4 0.4316 0.7184 0.8682 1.0
H H10 4 0.4423 0.2311 0.8228 1.0
C C11 4 0.0041 0.7256 0.5129 1.0
C C12 4 0.0119 0.7150 0.8456 1.0
C C13 4 0.0382 0.2132 0.0804 1.0
C C14 4 0.0993 0.6875 0.0333 1.0
C C15 4 0.1066 0.6241 0.8656 1.0
C C16 4 0.1518 0.6105 0.9603 1.0
C C17 4 0.2567 0.5160 0.9827 1.0
C C18 4 0.3026 0.0414 0.9828 1.0
C C19 4 0.3328 0.0970 0.8922 1.0
C C20 4 0.3644 0.0885 0.0667 1.0
C C21 4 0.4177 0.6548 0.0403 1.0
C C22 4 0.4229 0.1958 0.8845 1.0
C C23 4 0.4552 0.1901 0.0624 1.0
C C24 4 0.4853 0.2434 0.9688 1.0
Br Br25 4 0.2479 0.0335 0.7779 1.0
Br Br26 4 0.3261 0.0057 0.1900 1.0
N N27 4 0.3547 0.6150 0.9665 1.0
O O28 4 0.4878 0.7332 0.3544 1.0
]
|
[0.289,0.279,0.379,0.225,0.237,0.337,0.376,0.624,0.572,0.433,0.58,0.603,0.506,0.589,0.358,0.328,0.421,0.381,0.689,0.457,1.0,0.574,0.477,0.342,0.332,0.326,0.303,0.303,0.298,0.247,0.233,0.224,0.223,0.221,0.218,0.212,0.212,0.202,0.199,0.197]
|
COD
|
2312391
|
C18H36Cl2N4NiO4
|
data_[Ni2H64C36N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [12.1130]
_cell_length_b [7.3062]
_cell_length_c [14.0441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH32C18N4(ClO2)2]
_chemical_formula_sum '[Ni2 H64 C36 N8 Cl4 O8]'
_cell_volume [1242.4249]
_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
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0672 0.1757 0.5527 1.0
H H2 4 0.0679 0.1695 0.4551 1.0
H H3 4 0.0790 0.6670 0.6440 1.0
H H4 4 0.1003 0.6755 0.3726 1.0
H H5 4 0.1140 0.5030 0.6530 1.0
H H6 4 0.1638 0.5116 0.3913 1.0
H H7 4 0.1679 0.6733 0.9899 1.0
H H8 4 0.2474 0.5112 0.5656 1.0
H H9 4 0.2536 0.6687 0.1698 1.0
H H10 4 0.2849 0.0200 0.4394 1.0
H H11 4 0.2995 0.6393 0.7012 1.0
H H12 4 0.3562 0.7481 0.6197 1.0
H H13 4 0.3745 0.5011 0.4170 1.0
H H14 4 0.4299 0.0981 0.6767 1.0
H H15 4 0.4439 0.1098 0.3690 1.0
H H16 4 0.4614 0.0957 0.1523 1.0
C C17 4 0.2038 0.7078 0.4816 1.0
C C18 4 0.2120 0.6298 0.5760 1.0
C C19 4 0.2870 0.7202 0.6481 1.0
C C20 4 0.3132 0.7487 0.9357 1.0
C C21 4 0.3354 0.5680 0.9208 1.0
C C22 4 0.3882 0.6251 0.4081 1.0
C C23 4 0.4309 0.5142 0.8788 1.0
C C24 4 0.4867 0.6819 0.3659 1.0
C C25 4 0.4944 0.1365 0.6483 1.0
N N26 4 0.1041 0.5800 0.6117 1.0
N N27 4 0.1278 0.6032 0.4184 1.0
Cl Cl28 4 0.0030 0.5032 0.8298 1.0
O O29 4 0.0840 0.2396 0.5020 1.0
O O30 4 0.2039 0.2182 0.7674 1.0
]
|
[0.511,0.449,0.356,0.719,0.265,0.605,0.356,0.751,0.533,0.443,0.511,0.43,0.329,0.473,0.605,0.211,0.774,0.604,0.73,0.357,1.0,0.766,0.766,0.751,0.724,0.693,0.655,0.619,0.616,0.585,0.548,0.545,0.533,0.502,0.488,0.444,0.44,0.415,0.401,0.4]
|
COD
|
2212807
|
C48H48Ag2O6P2
|
data_[Ag4P4H96C96O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
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 [8.6740]
_cell_length_b [16.5000]
_cell_length_c [16.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgPH24(C8O)3]
_chemical_formula_sum '[Ag4 P4 H96 C96 O12]'
_cell_volume [2261.4125]
_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 0.3261 0.0034 0.9103 1.0
P P1 4 0.1419 0.0280 0.7802 1.0
H H2 4 0.0192 0.1545 0.0044 1.0
H H3 4 0.0622 0.5713 0.4866 1.0
H H4 4 0.0652 0.7269 0.3676 1.0
H H5 4 0.0849 0.6420 0.8259 1.0
H H6 4 0.1379 0.0460 0.3306 1.0
H H7 4 0.1486 0.0371 0.6002 1.0
H H8 4 0.1506 0.2040 0.4442 1.0
H H9 4 0.1593 0.6394 0.5447 1.0
H H10 4 0.1792 0.1639 0.1533 1.0
H H11 4 0.1906 0.5564 0.0036 1.0
H H12 4 0.1981 0.1406 0.5179 1.0
H H13 4 0.2137 0.6392 0.2735 1.0
H H14 4 0.2496 0.1269 0.4340 1.0
H H15 4 0.2515 0.6876 0.0397 1.0
H H16 4 0.2580 0.7283 0.1766 1.0
H H17 4 0.3164 0.1916 0.9478 1.0
H H18 4 0.3169 0.5509 0.6072 1.0
H H19 4 0.3858 0.1444 0.7896 1.0
H H20 4 0.3985 0.6890 0.9192 1.0
H H21 4 0.3986 0.0645 0.3296 1.0
H H22 4 0.4055 0.2274 0.2420 1.0
H H23 4 0.4664 0.1641 0.6236 1.0
H H24 4 0.4862 0.0155 0.2166 1.0
H H25 4 0.5000 0.1107 0.5509 1.0
C C26 4 0.0133 0.1682 0.6889 1.0
C C27 4 0.0266 0.2461 0.6617 1.0
C C28 4 0.0560 0.6147 0.5247 1.0
C C29 4 0.0668 0.5144 0.7210 1.0
C C30 4 0.1216 0.5454 0.6544 1.0
C C31 4 0.1477 0.1282 0.7390 1.0
C C32 4 0.1696 0.5167 0.1162 1.0
C C33 4 0.1711 0.2147 0.1765 1.0
C C34 4 0.1733 0.0260 0.2856 1.0
C C35 4 0.1740 0.5412 0.1979 1.0
C C36 4 0.1967 0.5732 0.0586 1.0
C C37 4 0.2088 0.6214 0.2189 1.0
C C38 4 0.2313 0.6510 0.0789 1.0
C C39 4 0.2319 0.1669 0.4731 1.0
C C40 4 0.2358 0.6745 0.1610 1.0
C C41 4 0.2805 0.5323 0.6525 1.0
C C42 4 0.2949 0.1699 0.7570 1.0
C C43 4 0.3075 0.2461 0.7280 1.0
C C44 4 0.3286 0.0374 0.2853 1.0
C C45 4 0.3804 0.0077 0.2175 1.0
C C46 4 0.3835 0.2123 0.5096 1.0
C C47 4 0.4003 0.2132 0.9896 1.0
C C48 4 0.4650 0.6575 0.4757 1.0
C C49 4 0.4974 0.1651 0.5714 1.0
O O50 4 0.0064 0.5841 0.5935 1.0
O O51 4 0.3336 0.6828 0.4339 1.0
O O52 4 0.4833 0.5831 0.4949 1.0
]
|
[0.265,0.124,0.291,0.378,0.167,0.25,0.35,0.338,0.132,0.338,0.086,0.267,0.267,0.215,0.383,0.196,0.494,0.488,0.264,0.448,1.0,0.829,0.772,0.77,0.663,0.642,0.598,0.581,0.579,0.519,0.504,0.451,0.441,0.431,0.429,0.429,0.423,0.42,0.419,0.409]
|
COD
|
2224361
|
C9H8N4O2S
|
data_[H16C18S2N8O4]
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 [5.0878]
_cell_length_b [5.6213]
_cell_length_c [17.8035]
_cell_angle_alpha [80.9800]
_cell_angle_beta [85.6770]
_cell_angle_gamma [79.8550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C9S(N2O)2]
_chemical_formula_sum '[H16 C18 S2 N8 O4]'
_cell_volume [494.4240]
_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 0.0131 0.6631 0.3246 1.0
H H1 2 0.0545 0.7117 0.9604 1.0
H H2 2 0.0555 0.2348 0.4927 1.0
H H3 2 0.1411 0.0558 0.2597 1.0
H H4 2 0.2049 0.4528 0.7116 1.0
H H5 2 0.2448 0.4041 0.4515 1.0
H H6 2 0.3309 0.0096 0.9500 1.0
H H7 2 0.3766 0.2684 0.8358 1.0
C C8 2 0.0430 0.0418 0.2177 1.0
C C9 2 0.0634 0.1954 0.1492 1.0
C C10 2 0.0726 0.8188 0.9141 1.0
C C11 2 0.1235 0.1329 0.7760 1.0
C C12 2 0.1583 0.2978 0.7012 1.0
C C13 2 0.2360 0.9947 0.9075 1.0
C C14 2 0.2626 0.1498 0.8394 1.0
C C15 2 0.3246 0.0823 0.4243 1.0
C C16 2 0.3731 0.1810 0.6492 1.0
S S17 2 0.3935 0.8790 0.6347 1.0
N N18 2 0.1847 0.2644 0.4586 1.0
N N19 2 0.2396 0.3796 0.1436 1.0
N N20 2 0.2635 0.8607 0.4310 1.0
N N21 2 0.4409 0.7110 0.3878 1.0
O O22 2 0.2766 0.5019 0.0812 1.0
O O23 2 0.3420 0.4034 0.2016 1.0
]
|
[0.327,0.305,0.298,0.421,0.225,0.253,0.557,0.451,0.242,0.65,0.481,0.383,0.859,0.868,0.18,0.492,0.202,0.632,0.967,0.379,1.0,0.681,0.474,0.436,0.411,0.393,0.381,0.372,0.296,0.272,0.247,0.222,0.21,0.193,0.187,0.183,0.178,0.175,0.174,0.168]
|
COD
|
2212166
|
C20H14N4
|
data_[H56C80N16]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5830]
_cell_length_b [11.0381]
_cell_length_c [11.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C5N)2]
_chemical_formula_sum '[H56 C80 N16]'
_cell_volume [1524.5349]
_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 0.0633 0.6851 0.2606 1.0
H H1 4 0.0745 0.5705 0.9248 1.0
H H2 4 0.0855 0.1398 0.4296 1.0
H H3 4 0.0896 0.1213 0.1363 1.0
H H4 4 0.1774 0.1561 0.7622 1.0
H H5 4 0.1991 0.5431 0.2104 1.0
H H6 4 0.2546 0.2334 0.5006 1.0
H H7 4 0.3062 0.6555 0.7849 1.0
H H8 4 0.3512 0.1247 0.2033 1.0
H H9 4 0.3859 0.2243 0.8364 1.0
H H10 4 0.4073 0.5916 0.0474 1.0
H H11 4 0.4154 0.1181 0.5586 1.0
H H12 4 0.4437 0.6141 0.6591 1.0
H H13 4 0.4852 0.0862 0.0732 1.0
C C14 4 0.0350 0.0663 0.1585 1.0
C C15 4 0.0427 0.5562 0.6316 1.0
C C16 4 0.0565 0.6042 0.2807 1.0
C C17 4 0.1228 0.0997 0.7822 1.0
C C18 4 0.1369 0.5200 0.2507 1.0
C C19 4 0.1397 0.6037 0.5693 1.0
C C20 4 0.1430 0.5327 0.9508 1.0
C C21 4 0.1492 0.0934 0.4546 1.0
C C22 4 0.2292 0.7361 0.9922 1.0
C C23 4 0.2396 0.6025 0.9859 1.0
C C24 4 0.2510 0.1494 0.4962 1.0
C C25 4 0.3073 0.6799 0.4486 1.0
C C26 4 0.3424 0.5455 0.0253 1.0
C C27 4 0.3475 0.0802 0.5312 1.0
C C28 4 0.3749 0.6993 0.7881 1.0
C C29 4 0.3953 0.7103 0.3694 1.0
C C30 4 0.4194 0.1692 0.2049 1.0
C C31 4 0.4404 0.2406 0.7849 1.0
C C32 4 0.4573 0.6750 0.7122 1.0
C C33 4 0.4997 0.6455 0.3725 1.0
N N34 4 0.0351 0.1386 0.8397 1.0
N N35 4 0.1424 0.7234 0.5489 1.0
N N36 4 0.2210 0.5243 0.5431 1.0
N N37 4 0.3031 0.5629 0.4786 1.0
]
|
[0.244,0.324,0.244,0.333,0.38,0.269,0.211,0.192,0.262,0.325,0.38,0.634,0.458,0.283,0.214,0.324,0.165,0.33,0.641,0.594,1.0,0.73,0.674,0.361,0.336,0.332,0.308,0.269,0.255,0.244,0.236,0.195,0.172,0.149,0.148,0.138,0.137,0.136,0.125,0.125]
|
COD
|
2217922
|
C14H18N2O6Zn
|
data_[Zn4H72C56N8O24]
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 [8.9111]
_cell_length_b [14.9705]
_cell_length_c [11.8142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH18C14(NO3)2]
_chemical_formula_sum '[Zn4 H72 C56 N8 O24]'
_cell_volume [1576.0571]
_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 0.0000 0.0000 0.0000 1.0
H H1 8 0.0080 0.5910 0.0400 1.0
H H2 8 0.0100 0.7430 0.7240 1.0
H H3 8 0.0490 0.0140 0.3840 1.0
H H4 8 0.0640 0.0410 0.8060 1.0
H H5 8 0.0660 0.1240 0.1960 1.0
H H6 8 0.0850 0.5523 0.6910 1.0
H H7 8 0.1990 0.6540 0.8080 1.0
H H8 8 0.2050 0.2090 0.9760 1.0
H H9 8 0.2050 0.6550 0.5490 1.0
C C10 8 0.0065 0.6614 0.3356 1.0
C C11 8 0.0165 0.5275 0.0529 1.0
C C12 8 0.0528 0.7414 0.2892 1.0
C C13 8 0.1656 0.7097 0.8411 1.0
C C14 8 0.1762 0.6765 0.4810 1.0
C C15 8 0.1799 0.5168 0.0888 1.0
C C16 8 0.2285 0.7438 0.9391 1.0
N N17 8 0.0673 0.6281 0.4308 1.0
O O18 8 0.0017 0.5584 0.6625 1.0
O O19 8 0.2095 0.0099 0.6873 1.0
O O20 8 0.2237 0.0340 0.0136 1.0
]
|
[0.264,0.336,0.221,0.694,0.362,0.4,0.308,0.258,0.271,0.431,0.153,0.54,0.803,0.512,0.46,0.58,0.179,0.45,0.789,0.968,1.0,0.807,0.442,0.392,0.354,0.339,0.326,0.304,0.291,0.284,0.262,0.22,0.213,0.212,0.21,0.209,0.207,0.199,0.199,0.191]
|
COD
|
2108278
|
C12H12FN
|
data_[H96C96N8F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5411]
_cell_length_b [8.1081]
_cell_length_c [22.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C12NF]
_chemical_formula_sum '[H96 C96 N8 F8]'
_cell_volume [1857.4218]
_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 0.0287 0.1456 0.6247 1.0
H H1 4 0.0369 0.2029 0.4600 1.0
H H2 4 0.0466 0.5925 0.6152 1.0
H H3 4 0.0625 0.0096 0.9426 1.0
H H4 4 0.0826 0.1589 0.4015 1.0
H H5 4 0.0942 0.0860 0.8258 1.0
H H6 4 0.1059 0.5862 0.8006 1.0
H H7 4 0.1186 0.5893 0.3600 1.0
H H8 4 0.1229 0.2131 0.2178 1.0
H H9 4 0.1288 0.2175 0.1141 1.0
H H10 4 0.1771 0.1011 0.7269 1.0
H H11 4 0.1773 0.0443 0.5690 1.0
H H12 4 0.1798 0.5661 0.1275 1.0
H H13 4 0.1843 0.6351 0.5521 1.0
H H14 4 0.2489 0.2067 0.0160 1.0
H H15 4 0.2722 0.1227 0.4854 1.0
H H16 4 0.2888 0.0435 0.3731 1.0
H H17 4 0.3248 0.1103 0.2159 1.0
H H18 4 0.3556 0.6742 0.2242 1.0
H H19 4 0.3609 0.0032 0.1252 1.0
H H20 4 0.3637 0.5502 0.3420 1.0
H H21 4 0.3663 0.2446 0.2699 1.0
H H22 4 0.4336 0.5620 0.0916 1.0
H H23 4 0.4410 0.6733 0.9689 1.0
C C24 4 0.0498 0.0896 0.9085 1.0
C C25 4 0.0943 0.2387 0.4355 1.0
C C26 4 0.1240 0.1782 0.6358 1.0
C C27 4 0.1291 0.0314 0.8664 1.0
C C28 4 0.1800 0.2062 0.7053 1.0
C C29 4 0.1947 0.6071 0.8007 1.0
C C30 4 0.2019 0.0436 0.6144 1.0
C C31 4 0.2188 0.7153 0.7579 1.0
C C32 4 0.2408 0.2379 0.4765 1.0
C C33 4 0.2732 0.6437 0.5507 1.0
C C34 4 0.2733 0.0728 0.8951 1.0
C C35 4 0.3004 0.7379 0.5051 1.0
C C36 4 0.3021 0.5305 0.8435 1.0
C C37 4 0.3247 0.2296 0.2250 1.0
C C38 4 0.3257 0.1742 0.9447 1.0
C C39 4 0.3440 0.7480 0.2543 1.0
C C40 4 0.3481 0.0770 0.6424 1.0
C C41 4 0.3770 0.5625 0.5939 1.0
C C42 4 0.4046 0.1792 0.6916 1.0
C C43 4 0.4266 0.7398 0.0004 1.0
C C44 4 0.4303 0.5657 0.8415 1.0
C C45 4 0.4536 0.6748 0.7975 1.0
C C46 4 0.4673 0.1802 0.9558 1.0
C C47 4 0.4944 0.0805 0.9100 1.0
N N48 4 0.3744 0.0161 0.8737 1.0
N N49 4 0.4470 0.0077 0.6224 1.0
F F50 4 0.1096 0.7104 0.2175 1.0
F F51 4 0.1942 0.6871 0.9632 1.0
]
|
[0.201,0.481,0.327,0.249,0.574,0.342,0.259,0.563,0.776,0.642,0.186,0.558,0.189,0.636,0.382,0.43,0.26,0.549,0.794,0.543,1.0,0.726,0.617,0.612,0.528,0.514,0.481,0.47,0.464,0.458,0.456,0.392,0.373,0.352,0.352,0.351,0.332,0.324,0.322,0.314]
|
COD
|
2020118
|
C44H84Cl14N2Si6
|
data_[Si24H336C176N8Cl56]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [15.4687]
_cell_length_b [18.5439]
_cell_length_c [22.8784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Si3H42C22NCl7]
_chemical_formula_sum '[Si24 H336 C176 N8 Cl56]'
_cell_volume [6562.6696]
_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
[
Si Si0 8 0.0315 0.0796 0.4261 1.0
Si Si1 8 0.0885 0.5046 0.0821 1.0
Si Si2 8 0.1201 0.0760 0.5076 1.0
H H3 8 0.0038 0.0826 0.0843 1.0
H H4 8 0.0072 0.6020 0.5163 1.0
H H5 8 0.0157 0.7327 0.4058 1.0
H H6 8 0.0288 0.5992 0.3052 1.0
H H7 8 0.0428 0.1678 0.0138 1.0
H H8 8 0.0449 0.5659 0.2416 1.0
H H9 8 0.0504 0.6636 0.7704 1.0
H H10 8 0.0532 0.1323 0.8907 1.0
H H11 8 0.0570 0.0217 0.0503 1.0
H H12 8 0.0709 0.7053 0.8745 1.0
H H13 8 0.0745 0.0200 0.8519 1.0
H H14 8 0.0791 0.7129 0.3529 1.0
H H15 8 0.0804 0.7399 0.6917 1.0
H H16 8 0.0869 0.1718 0.7996 1.0
H H17 8 0.0887 0.0529 0.7878 1.0
H H18 8 0.0929 0.5431 0.7664 1.0
H H19 8 0.0935 0.6384 0.2608 1.0
H H20 8 0.0953 0.2335 0.7104 1.0
H H21 8 0.1009 0.1992 0.9202 1.0
H H22 8 0.1070 0.0875 0.0804 1.0
H H23 8 0.1278 0.0525 0.9530 1.0
H H24 8 0.1337 0.2407 0.8268 1.0
H H25 8 0.1343 0.7371 0.9644 1.0
H H26 8 0.1381 0.1584 0.1861 1.0
H H27 8 0.1418 0.1688 0.2555 1.0
H H28 8 0.1424 0.6811 0.4428 1.0
H H29 8 0.1474 0.6937 0.6092 1.0
H H30 8 0.1636 0.5005 0.6850 1.0
H H31 8 0.1737 0.5740 0.3306 1.0
H H32 8 0.1772 0.1194 0.9824 1.0
H H33 8 0.1822 0.2310 0.6729 1.0
H H34 8 0.1898 0.5407 0.2669 1.0
H H35 8 0.1898 0.5747 0.6067 1.0
H H36 8 0.1926 0.6662 0.8526 1.0
H H37 8 0.2100 0.1482 0.7418 1.0
H H38 8 0.2183 0.6426 0.9173 1.0
H H39 8 0.2194 0.0416 0.8752 1.0
H H40 8 0.2211 0.2399 0.4326 1.0
H H41 8 0.2289 0.1713 0.2179 1.0
H H42 8 0.2379 0.0695 0.8105 1.0
H H43 8 0.2433 0.7176 0.7690 1.0
H H44 8 0.2441 0.7170 0.3692 1.0
C C45 8 0.0468 0.1159 0.0041 1.0
C C46 8 0.0543 0.0732 0.0596 1.0
C C47 8 0.0710 0.7441 0.3870 1.0
C C48 8 0.0718 0.5916 0.2743 1.0
C C49 8 0.0793 0.6455 0.7369 1.0
C C50 8 0.0964 0.6905 0.6902 1.0
C C51 8 0.1044 0.5744 0.7345 1.0
C C52 8 0.1084 0.1482 0.9085 1.0
C C53 8 0.1170 0.0261 0.8199 1.0
C C54 8 0.1229 0.1042 0.9631 1.0
C C55 8 0.1366 0.6634 0.6419 1.0
C C56 8 0.1435 0.7320 0.4296 1.0
C C57 8 0.1437 0.1914 0.8116 1.0
C C58 8 0.1455 0.5494 0.6864 1.0
C C59 8 0.1461 0.5473 0.2981 1.0
C C60 8 0.1579 0.2445 0.7114 1.0
C C61 8 0.1613 0.5932 0.6403 1.0
C C62 8 0.1673 0.1835 0.2182 1.0
C C63 8 0.1939 0.0684 0.8419 1.0
C C64 8 0.2000 0.1970 0.7580 1.0
C C65 8 0.2333 0.7489 0.4031 1.0
C C66 8 0.2361 0.6730 0.8839 1.0
N N67 8 0.1778 0.1452 0.8616 1.0
Cl Cl68 8 0.0117 0.6848 0.0838 1.0
Cl Cl69 8 0.0710 0.5702 0.9625 1.0
Cl Cl70 8 0.0789 0.0554 0.6588 1.0
Cl Cl71 8 0.1103 0.0671 0.3529 1.0
Cl Cl72 8 0.1294 0.1790 0.5425 1.0
Cl Cl73 8 0.1952 0.5692 0.0978 1.0
Cl Cl74 8 0.2464 0.0579 0.4795 1.0
]
|
[0.255,0.321,0.254,0.315,0.106,0.093,0.407,0.264,0.401,0.28,0.366,0.302,0.449,0.395,0.664,0.654,0.386,0.331,0.306,0.353,1.0,0.684,0.681,0.673,0.624,0.61,0.463,0.459,0.432,0.401,0.381,0.372,0.37,0.367,0.362,0.357,0.352,0.351,0.326,0.32]
|
COD
|
2312020
|
C21H18N2O6
|
data_[H72C84N8O24]
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 [6.2899]
_cell_length_b [15.1670]
_cell_length_c [17.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C21(NO3)2]
_chemical_formula_sum '[H72 C84 N8 O24]'
_cell_volume [1711.2657]
_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 0.0131 0.3054 0.1612 1.0
H H1 4 0.0458 0.0660 0.0265 1.0
H H2 4 0.0481 0.9591 0.5138 1.0
H H3 4 0.0670 0.9380 0.3560 1.0
H H4 4 0.0767 0.0910 0.3065 1.0
H H5 4 0.0959 0.9067 0.1888 1.0
H H6 4 0.0970 0.1080 0.8240 1.0
H H7 4 0.0978 0.5428 0.5880 1.0
H H8 4 0.1046 0.1672 0.0085 1.0
H H9 4 0.1139 0.2775 0.7552 1.0
H H10 4 0.1672 0.7310 0.5970 1.0
H H11 4 0.2020 0.7067 0.4391 1.0
H H12 4 0.2028 0.3278 0.3477 1.0
H H13 4 0.2132 0.8412 0.7147 1.0
H H14 4 0.2213 0.3315 0.2074 1.0
H H15 4 0.2259 0.7007 0.9720 1.0
H H16 4 0.2340 0.4940 0.7550 1.0
H H17 4 0.2393 0.2802 0.6334 1.0
C C18 4 0.0007 0.8562 0.9895 1.0
C C19 4 0.0039 0.6206 0.4983 1.0
C C20 4 0.0056 0.5373 0.8171 1.0
C C21 4 0.0099 0.4670 0.9377 1.0
C C22 4 0.0171 0.8460 0.9096 1.0
C C23 4 0.0316 0.3047 0.7172 1.0
C C24 4 0.0472 0.6046 0.5800 1.0
C C25 4 0.0758 0.8939 0.1374 1.0
C C26 4 0.0806 0.0265 0.6086 1.0
C C27 4 0.1057 0.3474 0.3848 1.0
C C28 4 0.1061 0.3060 0.6454 1.0
C C29 4 0.1370 0.3457 0.1624 1.0
C C30 4 0.1478 0.3293 0.4577 1.0
C C31 4 0.1649 0.8429 0.7649 1.0
C C32 4 0.1868 0.9001 0.0126 1.0
C C33 4 0.2096 0.1170 0.3186 1.0
C C34 4 0.2136 0.8833 0.8897 1.0
C C35 4 0.2197 0.6500 0.4670 1.0
C C36 4 0.2231 0.5755 0.3485 1.0
C C37 4 0.2282 0.6702 0.5941 1.0
C C38 4 0.2286 0.9220 0.0857 1.0
N N39 4 0.1829 0.4851 0.8022 1.0
N N40 4 0.1833 0.4175 0.9169 1.0
O O41 4 0.0541 0.0888 0.7304 1.0
O O42 4 0.0633 0.4341 0.1675 1.0
O O43 4 0.0678 0.6179 0.3306 1.0
O O44 4 0.1365 0.1212 0.8765 1.0
O O45 4 0.1445 0.3366 0.0280 1.0
O O46 4 0.1845 0.0823 0.4516 1.0
]
|
[0.26,0.211,0.211,0.257,0.257,0.224,0.364,0.305,0.421,0.572,0.572,0.274,0.274,0.416,0.322,0.31,0.368,0.31,0.368,0.416,1.0,0.277,0.27,0.222,0.218,0.198,0.17,0.126,0.123,0.092,0.085,0.084,0.083,0.081,0.078,0.077,0.077,0.077,0.076,0.075]
|
COD
|
2013649
|
C30H28O6
|
data_[H56C60O12]
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]
_cell_length_a [11.0010]
_cell_length_b [8.3070]
_cell_length_c [13.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14(C5O)3]
_chemical_formula_sum '[H56 C60 O12]'
_cell_volume [1218.3207]
_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 0.0048 0.1263 0.7572 1.0
H H1 2 0.0065 0.5396 0.3473 1.0
H H2 2 0.0157 0.9482 0.9176 1.0
H H3 2 0.0320 0.7627 0.9024 1.0
H H4 2 0.0381 0.9652 0.3007 1.0
H H5 2 0.0755 0.8482 0.3878 1.0
H H6 2 0.0794 0.2500 0.5196 1.0
H H7 2 0.0800 0.2900 0.8459 1.0
H H8 2 0.0923 0.1991 0.9485 1.0
H H9 2 0.0953 0.0342 0.3998 1.0
H H10 2 0.1520 0.3691 0.9350 1.0
H H11 2 0.1638 0.2588 0.1933 1.0
H H12 2 0.1764 0.4453 0.1789 1.0
H H13 2 0.1808 0.3710 0.2869 1.0
H H14 2 0.1953 0.1291 0.6720 1.0
H H15 2 0.2249 0.7893 0.8486 1.0
H H16 2 0.2703 0.2540 0.4502 1.0
H H17 2 0.2898 0.3275 0.7424 1.0
H H18 2 0.3224 0.9980 0.7948 1.0
H H19 2 0.3302 0.4100 0.8430 1.0
H H20 2 0.3432 0.8148 0.3182 1.0
H H21 2 0.3699 0.3795 0.0819 1.0
H H22 2 0.3875 0.4837 0.4587 1.0
H H23 2 0.4063 0.2671 0.7992 1.0
H H24 2 0.4467 0.0318 0.3857 1.0
H H25 2 0.4891 0.3998 0.1458 1.0
H H26 2 0.4917 0.3023 0.0451 1.0
H H27 2 0.4922 0.2500 0.2893 1.0
C C28 2 0.0080 0.3801 0.2292 1.0
C C29 2 0.0308 0.0335 0.7187 1.0
C C30 2 0.0431 0.9526 0.3722 1.0
C C31 2 0.0513 0.8673 0.8743 1.0
C C32 2 0.0828 0.4687 0.5832 1.0
C C33 2 0.1275 0.3412 0.5277 1.0
C C34 2 0.1295 0.7522 0.6516 1.0
C C35 2 0.1326 0.2694 0.9022 1.0
C C36 2 0.1448 0.3621 0.2214 1.0
C C37 2 0.1562 0.6088 0.5925 1.0
C C38 2 0.1698 0.0333 0.7093 1.0
C C39 2 0.1903 0.8885 0.8761 1.0
C C40 2 0.2007 0.8854 0.6496 1.0
C C41 2 0.2237 0.7653 0.0467 1.0
C C42 2 0.2380 0.9032 0.9825 1.0
C C43 2 0.2386 0.0278 0.8113 1.0
C C44 2 0.2416 0.3444 0.4837 1.0
C C45 2 0.2485 0.1904 0.8661 1.0
C C46 2 0.2677 0.6118 0.5420 1.0
C C47 2 0.3004 0.0345 0.0158 1.0
C C48 2 0.3117 0.8854 0.5929 1.0
C C49 2 0.3118 0.4798 0.4894 1.0
C C50 2 0.3259 0.3099 0.8072 1.0
C C51 2 0.3259 0.9114 0.1787 1.0
C C52 2 0.3496 0.0440 0.1176 1.0
C C53 2 0.3610 0.9043 0.2791 1.0
C C54 2 0.4147 0.1767 0.1592 1.0
C C55 2 0.4227 0.0335 0.3187 1.0
C C56 2 0.4440 0.3283 0.1029 1.0
C C57 2 0.4494 0.1651 0.2605 1.0
O O58 2 0.0296 0.7404 0.7092 1.0
O O59 2 0.1784 0.6374 0.0228 1.0
O O60 2 0.2645 0.7776 0.1445 1.0
O O61 2 0.3230 0.1634 0.9578 1.0
O O62 2 0.3416 0.7453 0.5424 1.0
O O63 2 0.3832 0.9948 0.5876 1.0
]
|
[0.268,0.249,0.514,0.28,0.265,0.166,0.252,0.21,0.238,0.295,0.378,0.446,0.148,0.189,0.334,0.28,0.634,0.499,0.254,0.173,1.0,0.776,0.746,0.742,0.709,0.682,0.567,0.505,0.501,0.492,0.449,0.387,0.375,0.365,0.34,0.335,0.333,0.309,0.308,0.299]
|
COD
|
2235701
|
C20H24CdN14O12
|
data_[Cd4H96C80N56O48]
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 [C2/c]
_cell_length_a [13.5650]
_cell_length_b [6.7845]
_cell_length_c [31.2031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH24C20(N7O6)2]
_chemical_formula_sum '[Cd4 H96 C80 N56 O48]'
_cell_volume [2857.6506]
_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 0.0000 0.2742 0.2500 1.0
H H1 8 0.0493 0.3770 0.1550 1.0
H H2 8 0.0525 0.1542 0.5122 1.0
H H3 8 0.0617 0.2745 0.9237 1.0
H H4 8 0.0799 0.1396 0.7092 1.0
H H5 8 0.0827 0.3457 0.5329 1.0
H H6 8 0.1307 0.2109 0.8615 1.0
H H7 8 0.1524 0.2543 0.6510 1.0
H H8 8 0.1590 0.0900 0.3060 1.0
H H9 8 0.1688 0.3106 0.0266 1.0
H H10 8 0.1895 0.1228 0.0506 1.0
H H11 8 0.1947 0.0930 0.2678 1.0
H H12 8 0.1978 0.3173 0.4018 1.0
C C13 8 0.0697 0.2461 0.1547 1.0
C C14 8 0.0882 0.0543 0.6865 1.0
C C15 8 0.0894 0.1511 0.9199 1.0
C C16 8 0.1108 0.1740 0.1192 1.0
C C17 8 0.1175 0.3078 0.0813 1.0
C C18 8 0.1301 0.1120 0.8821 1.0
C C19 8 0.1309 0.1557 0.4440 1.0
C C20 8 0.1311 0.1240 0.6511 1.0
C C21 8 0.1334 0.3081 0.4790 1.0
C C22 8 0.1697 0.1943 0.4057 1.0
N N23 8 0.0584 0.1314 0.1889 1.0
N N24 8 0.0838 0.2643 0.5118 1.0
N N25 8 0.0884 0.0180 0.9512 1.0
N N26 8 0.1430 0.0111 0.6171 1.0
N N27 8 0.1451 0.4312 0.7794 1.0
N N28 8 0.1640 0.2390 0.0491 1.0
N N29 8 0.1684 0.0622 0.3741 1.0
O O30 8 0.0792 0.4716 0.0819 1.0
O O31 8 0.0829 0.4839 0.8037 1.0
O O32 8 0.1330 0.4853 0.7410 1.0
O O33 8 0.1437 0.1013 0.2799 1.0
O O34 8 0.1802 0.4627 0.4760 1.0
O O35 8 0.2158 0.3302 0.7924 1.0
]
|
[0.602,0.611,0.679,0.427,0.686,0.211,0.451,0.784,0.7,0.9,0.5,0.19,0.604,0.167,0.268,0.49,0.524,0.361,0.232,0.915,1.0,0.994,0.952,0.84,0.838,0.605,0.538,0.536,0.517,0.492,0.449,0.446,0.412,0.4,0.384,0.38,0.36,0.352,0.321,0.301]
|
COD
|
2237326
|
C15H11BrO3
|
data_[H44C60Br4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3108]
_cell_length_b [11.1545]
_cell_length_c [15.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C15BrO3]
_chemical_formula_sum '[H44 C60 Br4 O12]'
_cell_volume [1279.1570]
_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 0.0077 0.0787 0.9233 1.0
H H1 4 0.0183 0.5162 0.2958 1.0
H H2 4 0.1442 0.7204 0.0244 1.0
H H3 4 0.1556 0.6243 0.6477 1.0
H H4 4 0.1852 0.0645 0.2077 1.0
H H5 4 0.1951 0.5306 0.5802 1.0
H H6 4 0.2609 0.1722 0.3678 1.0
H H7 4 0.2734 0.6083 0.1687 1.0
H H8 4 0.3924 0.0076 0.7978 1.0
H H9 4 0.4792 0.2179 0.1487 1.0
H H10 4 0.4956 0.1924 0.7794 1.0
C C11 4 0.0419 0.7395 0.3405 1.0
C C12 4 0.0706 0.0417 0.1698 1.0
C C13 4 0.1065 0.5565 0.6137 1.0
C C14 4 0.1141 0.6642 0.9006 1.0
C C15 4 0.1573 0.6595 0.9862 1.0
C C16 4 0.2182 0.0167 0.4302 1.0
C C17 4 0.2283 0.5402 0.0065 1.0
C C18 4 0.2729 0.1358 0.4210 1.0
C C19 4 0.3009 0.0217 0.5838 1.0
C C20 4 0.3127 0.5296 0.1643 1.0
C C21 4 0.3435 0.1938 0.4934 1.0
C C22 4 0.3625 0.1416 0.5778 1.0
C C23 4 0.3872 0.0395 0.7436 1.0
C C24 4 0.4360 0.2041 0.6518 1.0
C C25 4 0.4446 0.1483 0.7312 1.0
Br Br26 4 0.4277 0.1464 0.9834 1.0
O O27 4 0.0034 0.6429 0.3832 1.0
O O28 4 0.0212 0.7473 0.2649 1.0
O O29 4 0.1492 0.5566 0.8640 1.0
]
|
[0.285,0.263,0.29,0.294,0.269,0.125,0.379,0.592,0.329,0.167,0.447,0.587,0.472,0.341,0.411,0.544,0.28,0.203,0.514,0.538,1.0,0.806,0.629,0.395,0.344,0.33,0.29,0.234,0.223,0.222,0.204,0.202,0.196,0.191,0.189,0.178,0.174,0.172,0.17,0.168]
|
COD
|
2226163
|
C14H16O2S2
|
data_[H64C56S8O8]
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 [P2_1/c]
_cell_length_a [9.1109]
_cell_length_b [17.3009]
_cell_length_c [9.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SO]
_chemical_formula_sum '[H64 C56 S8 O8]'
_cell_volume [1329.0854]
_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 0.0093 0.0341 0.1651 1.0
H H1 4 0.0213 0.6458 0.1719 1.0
H H2 4 0.0269 0.5657 0.0908 1.0
H H3 4 0.0568 0.1114 0.8888 1.0
H H4 4 0.0803 0.6746 0.6689 1.0
H H5 4 0.0898 0.6047 0.5668 1.0
H H6 4 0.1991 0.6631 0.0093 1.0
H H7 4 0.2198 0.1368 0.6011 1.0
H H8 4 0.2376 0.5504 0.8534 1.0
H H9 4 0.2405 0.2123 0.3945 1.0
H H10 4 0.2673 0.7291 0.1361 1.0
H H11 4 0.2714 0.7383 0.9715 1.0
H H12 4 0.3609 0.0102 0.6129 1.0
H H13 4 0.3749 0.0690 0.9127 1.0
H H14 4 0.3819 0.1590 0.8972 1.0
H H15 4 0.4978 0.1060 0.8564 1.0
C C16 4 0.0177 0.6399 0.5839 1.0
C C17 4 0.0371 0.0984 0.3736 1.0
C C18 4 0.0948 0.0559 0.2624 1.0
C C19 4 0.2052 0.1198 0.2406 1.0
C C20 4 0.2113 0.1126 0.5032 1.0
C C21 4 0.2153 0.5010 0.8778 1.0
C C22 4 0.2813 0.7023 0.0532 1.0
C C23 4 0.2833 0.0322 0.5201 1.0
C C24 4 0.2836 0.1596 0.4070 1.0
C C25 4 0.3263 0.0872 0.1860 1.0
C C26 4 0.4452 0.1124 0.9248 1.0
C C27 4 0.4469 0.6656 0.1197 1.0
C C28 4 0.4677 0.1647 0.4835 1.0
C C29 4 0.4848 0.1297 0.2372 1.0
S S30 4 0.0956 0.1948 0.0950 1.0
S S31 4 0.4020 0.6181 0.3715 1.0
O O32 4 0.2943 0.0303 0.1013 1.0
O O33 4 0.4557 0.6720 0.8729 1.0
]
|
[0.505,0.814,0.635,0.228,0.7,0.312,0.444,0.267,0.277,0.339,0.677,0.427,0.739,0.53,0.423,0.561,0.608,0.545,0.709,0.545,1.0,0.926,0.712,0.648,0.634,0.507,0.503,0.489,0.432,0.412,0.408,0.368,0.365,0.362,0.352,0.35,0.342,0.337,0.336,0.329]
|
COD
|
2207987
|
C24H26O6
|
data_[H104C96O24]
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 [18.3810]
_cell_length_b [4.8068]
_cell_length_c [29.3075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13(C4O)3]
_chemical_formula_sum '[H104 C96 O24]'
_cell_volume [2367.4918]
_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 0.0167 0.7089 0.9807 1.0
H H1 4 0.0176 0.1902 0.6844 1.0
H H2 4 0.0267 0.1013 0.7586 1.0
H H3 4 0.0842 0.5854 0.0783 1.0
H H4 4 0.0964 0.0624 0.8114 1.0
H H5 4 0.1056 0.2278 0.2731 1.0
H H6 4 0.1410 0.0805 0.0516 1.0
H H7 4 0.1743 0.6184 0.6349 1.0
H H8 4 0.2075 0.7167 0.8983 1.0
H H9 4 0.2136 0.5601 0.8530 1.0
H H10 4 0.2204 0.2444 0.1902 1.0
H H11 4 0.2489 0.1416 0.6002 1.0
H H12 4 0.2497 0.5273 0.9820 1.0
H H13 4 0.2729 0.0116 0.4077 1.0
H H14 4 0.2851 0.0094 0.2046 1.0
H H15 4 0.2862 0.2265 0.2448 1.0
H H16 4 0.3155 0.6830 0.3107 1.0
H H17 4 0.3186 0.0123 0.8543 1.0
H H18 4 0.3220 0.6921 0.0583 1.0
H H19 4 0.3692 0.7383 0.8661 1.0
H H20 4 0.3953 0.2022 0.8175 1.0
H H21 4 0.4306 0.7041 0.2887 1.0
H H22 4 0.4403 0.0972 0.1994 1.0
H H23 4 0.4499 0.1145 0.8723 1.0
H H24 4 0.4877 0.7211 0.8435 1.0
H H25 4 0.4889 0.6821 0.7085 1.0
C C26 4 0.0164 0.7358 0.4116 1.0
C C27 4 0.0381 0.6995 0.4610 1.0
C C28 4 0.0415 0.0826 0.6252 1.0
C C29 4 0.0491 0.0754 0.6744 1.0
C C30 4 0.0835 0.0967 0.7767 1.0
C C31 4 0.0888 0.5893 0.1111 1.0
C C32 4 0.0992 0.0037 0.9774 1.0
C C33 4 0.1034 0.6019 0.2083 1.0
C C34 4 0.1093 0.0843 0.9346 1.0
C C35 4 0.1429 0.7328 0.6451 1.0
C C36 4 0.1474 0.1263 0.0226 1.0
C C37 4 0.1509 0.7227 0.6936 1.0
C C38 4 0.1647 0.2230 0.4347 1.0
C C39 4 0.2044 0.1843 0.5241 1.0
C C40 4 0.2120 0.1060 0.4804 1.0
C C41 4 0.2193 0.5419 0.8869 1.0
C C42 4 0.2526 0.1204 0.2162 1.0
C C43 4 0.2572 0.0705 0.5732 1.0
C C44 4 0.3125 0.6112 0.0842 1.0
C C45 4 0.3489 0.6107 0.3429 1.0
C C46 4 0.3625 0.7000 0.1359 1.0
C C47 4 0.4161 0.0438 0.8394 1.0
C C48 4 0.4651 0.6254 0.3206 1.0
C C49 4 0.4682 0.5266 0.6858 1.0
O O50 4 0.0592 0.5626 0.3942 1.0
O O51 4 0.1158 0.6189 0.2574 1.0
O O52 4 0.1662 0.1631 0.3896 1.0
O O53 4 0.2023 0.5576 0.7300 1.0
O O54 4 0.3537 0.6069 0.1723 1.0
O O55 4 0.4157 0.6233 0.6377 1.0
]
|
[0.894,0.331,0.9,0.64,0.648,0.65,0.266,0.89,0.89,0.665,0.438,0.246,0.451,0.89,0.204,0.655,0.29,0.735,0.438,0.735,1.0,0.972,0.843,0.784,0.572,0.399,0.364,0.29,0.287,0.286,0.26,0.249,0.222,0.221,0.213,0.207,0.188,0.172,0.157,0.15]
|
COD
|
2239588
|
C22H24O2S
|
data_[H48C44S2O4]
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 [P-1]
_cell_length_a [8.8562]
_cell_length_b [10.3095]
_cell_length_c [11.1248]
_cell_angle_alpha [91.1470]
_cell_angle_beta [113.4250]
_cell_angle_gamma [98.0360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C22SO2]
_chemical_formula_sum '[H48 C44 S2 O4]'
_cell_volume [919.6609]
_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 0.7476 0.1066 1.0
H H1 2 0.0300 0.7070 0.3225 1.0
H H2 2 0.0363 0.4062 0.8814 1.0
H H3 2 0.0387 0.1285 0.0790 1.0
H H4 2 0.0723 0.7792 0.6142 1.0
H H5 2 0.0748 0.1268 0.5983 1.0
H H6 2 0.1196 0.5015 0.3395 1.0
H H7 2 0.1339 0.7853 0.8377 1.0
H H8 2 0.1393 0.6200 0.0078 1.0
H H9 2 0.1424 0.4363 0.5399 1.0
H H10 2 0.1919 0.4487 0.1457 1.0
H H11 2 0.2046 0.7773 0.3254 1.0
H H12 2 0.2360 0.4644 0.7691 1.0
H H13 2 0.2428 0.0701 0.6221 1.0
H H14 2 0.2439 0.2255 0.6271 1.0
H H15 2 0.2736 0.7230 0.1230 1.0
H H16 2 0.2746 0.2050 0.8761 1.0
H H17 2 0.3011 0.0608 0.9222 1.0
H H18 2 0.3339 0.0498 0.4467 1.0
H H19 2 0.3654 0.5194 0.1468 1.0
H H20 2 0.3924 0.4816 0.3647 1.0
H H21 2 0.4180 0.7835 0.5349 1.0
H H22 2 0.4317 0.6356 0.3508 1.0
H H23 2 0.4375 0.1483 0.8845 1.0
C C24 2 0.0015 0.8150 0.6469 1.0
C C25 2 0.0381 0.8182 0.7800 1.0
C C26 2 0.0551 0.6699 0.1481 1.0
C C27 2 0.0636 0.1313 0.1704 1.0
C C28 2 0.1227 0.6951 0.2971 1.0
C C29 2 0.1371 0.1368 0.4398 1.0
C C30 2 0.1782 0.1401 0.5843 1.0
C C31 2 0.1893 0.6428 0.1040 1.0
C C32 2 0.2031 0.0847 0.2571 1.0
C C33 2 0.2060 0.5824 0.3673 1.0
C C34 2 0.2182 0.5131 0.5864 1.0
C C35 2 0.2395 0.0849 0.3897 1.0
C C36 2 0.2703 0.6061 0.5151 1.0
C C37 2 0.2726 0.5282 0.7219 1.0
C C38 2 0.2734 0.5311 0.1731 1.0
C C39 2 0.3426 0.5579 0.3225 1.0
C C40 2 0.3574 0.1503 0.9248 1.0
C C41 2 0.3817 0.7191 0.5816 1.0
C C42 2 0.3823 0.6406 0.7839 1.0
C C43 2 0.4391 0.7359 0.7182 1.0
C C44 2 0.4467 0.2062 0.0634 1.0
C C45 2 0.4479 0.1656 0.1790 1.0
S S46 2 0.3352 0.0171 0.1934 1.0
O O47 2 0.4510 0.9504 0.3007 1.0
O O48 2 0.4517 0.6754 0.9176 1.0
]
|
[0.246,0.232,0.239,0.212,0.288,0.484,0.344,0.276,0.184,0.339,0.328,0.511,0.452,0.224,0.595,0.37,0.195,0.194,0.288,0.829,1.0,0.91,0.828,0.639,0.501,0.47,0.432,0.403,0.403,0.373,0.367,0.346,0.345,0.344,0.294,0.294,0.283,0.282,0.264,0.257]
|
COD
|
2202140
|
C30H34Cl2N6NiO8
|
data_[Ni2H68C60N12Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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]
_cell_length_a [10.0632]
_cell_length_b [16.5301]
_cell_length_c [10.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NiH34C30N6(ClO4)2]
_chemical_formula_sum '[Ni2 H68 C60 N12 Cl4 O16]'
_cell_volume [1669.9063]
_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
[
Ni Ni0 2 0.4744 0.8481 0.6226 1.0
H H1 2 0.0056 0.9126 0.3675 1.0
H H2 2 0.0412 0.5664 0.0680 1.0
H H3 2 0.0422 0.2371 0.2172 1.0
H H4 2 0.0604 0.6031 0.4770 1.0
H H5 2 0.0757 0.7151 0.3460 1.0
H H6 2 0.0903 0.8417 0.9549 1.0
H H7 2 0.1113 0.4059 0.0313 1.0
H H8 2 0.1143 0.6664 0.9377 1.0
H H9 2 0.1537 0.4414 0.8250 1.0
H H10 2 0.1704 0.1461 0.4104 1.0
H H11 2 0.1888 0.0443 0.9500 1.0
H H12 2 0.1902 0.1415 0.6360 1.0
H H13 2 0.2104 0.5903 0.6819 1.0
H H14 2 0.2496 0.8129 0.1475 1.0
H H15 2 0.2809 0.9043 0.7147 1.0
H H16 2 0.2892 0.0061 0.4257 1.0
H H17 2 0.2999 0.2899 0.0347 1.0
H H18 2 0.3166 0.9655 0.2958 1.0
H H19 2 0.3197 0.4283 0.4000 1.0
H H20 2 0.3446 0.8230 0.8862 1.0
H H21 2 0.3451 0.9118 0.9399 1.0
H H22 2 0.3458 0.2276 0.7712 1.0
H H23 2 0.3465 0.1149 0.1053 1.0
H H24 2 0.3613 0.4577 0.2817 1.0
H H25 2 0.3666 0.5586 0.4377 1.0
H H26 2 0.3776 0.6856 0.7426 1.0
H H27 2 0.3948 0.9586 0.7562 1.0
H H28 2 0.4153 0.4135 0.0716 1.0
H H29 2 0.4383 0.2432 0.0557 1.0
H H30 2 0.4515 0.4683 0.6177 1.0
H H31 2 0.4553 0.3682 0.9516 1.0
H H32 2 0.4768 0.3135 0.6713 1.0
H H33 2 0.4872 0.0553 0.3697 1.0
H H34 2 0.4935 0.0479 0.6053 1.0
C C35 2 0.0218 0.0964 0.9920 1.0
C C36 2 0.0220 0.6560 0.9287 1.0
C C37 2 0.0226 0.8984 0.2848 1.0
C C38 2 0.0474 0.3944 0.9541 1.0
C C39 2 0.0716 0.1991 0.1626 1.0
C C40 2 0.0728 0.4156 0.8305 1.0
C C41 2 0.0733 0.8559 0.0376 1.0
C C42 2 0.1267 0.6422 0.5052 1.0
C C43 2 0.1359 0.7085 0.4273 1.0
C C44 2 0.1434 0.8599 0.2766 1.0
C C45 2 0.1594 0.0828 0.0040 1.0
C C46 2 0.1687 0.8387 0.1530 1.0
C C47 2 0.2095 0.1856 0.1728 1.0
C C48 2 0.2167 0.6339 0.6263 1.0
C C49 2 0.2328 0.1793 0.4652 1.0
C C50 2 0.2354 0.7652 0.4710 1.0
C C51 2 0.2438 0.1767 0.5985 1.0
C C52 2 0.2467 0.8424 0.3999 1.0
C C53 2 0.2542 0.1257 0.0954 1.0
C C54 2 0.3109 0.2368 0.2655 1.0
C C55 2 0.3145 0.2315 0.4090 1.0
C C56 2 0.3155 0.6915 0.6624 1.0
C C57 2 0.3369 0.2277 0.6791 1.0
C C58 2 0.3493 0.9697 0.3913 1.0
C C59 2 0.3885 0.8753 0.8876 1.0
C C60 2 0.3934 0.2902 0.0834 1.0
C C61 2 0.4160 0.2787 0.6183 1.0
C C62 2 0.4422 0.5219 0.4397 1.0
C C63 2 0.4636 0.3669 0.0475 1.0
C C64 2 0.4905 0.0050 0.4189 1.0
N N65 2 0.3257 0.7567 0.5854 1.0
N N66 2 0.3433 0.8899 0.4511 1.0
N N67 2 0.3701 0.9061 0.7516 1.0
N N68 2 0.3918 0.4453 0.3682 1.0
N N69 2 0.3956 0.2840 0.2262 1.0
N N70 2 0.4078 0.2794 0.4870 1.0
Cl Cl71 2 0.0168 0.4257 0.3605 1.0
Cl Cl72 2 0.4068 0.5992 0.0621 1.0
O O73 2 0.0583 0.8539 0.6627 1.0
O O74 2 0.0715 0.4470 0.2536 1.0
O O75 2 0.0776 0.9827 0.6066 1.0
O O76 2 0.1271 0.4246 0.4708 1.0
O O77 2 0.3091 0.5561 0.1128 1.0
O O78 2 0.3917 0.6829 0.0695 1.0
O O79 2 0.3950 0.5814 0.9237 1.0
O O80 2 0.4613 0.0770 0.8681 1.0
]
|
[0.212,0.431,0.25,0.393,0.397,0.402,0.412,0.344,0.195,0.322,0.398,0.269,0.119,0.172,0.327,0.234,0.298,0.267,0.316,0.32,1.0,0.733,0.729,0.626,0.588,0.524,0.517,0.503,0.496,0.479,0.467,0.466,0.45,0.445,0.445,0.431,0.392,0.384,0.375,0.375]
|
COD
|
2213151
|
Fe6Na2O20Si6
|
data_[Na4Fe12Si12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9142]
_cell_length_b [9.7110]
_cell_length_c [10.3355]
_cell_angle_alpha [65.0057]
_cell_angle_beta [83.5390]
_cell_angle_gamma [65.9147]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaFe3Si3O10]
_chemical_formula_sum '[Na4 Fe12 Si12 O40]'
_cell_volume [738.3717]
_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 2 0.3724 0.3872 0.9517 1.0
Na Na1 2 0.3883 0.3688 0.4208 1.0
Fe Fe2 2 0.0586 0.0645 0.8419 1.0
Fe Fe3 2 0.0656 0.0587 0.3464 1.0
Fe Fe4 2 0.1511 0.1800 0.0528 1.0
Fe Fe5 2 0.1790 0.1480 0.5330 1.0
Fe Fe6 2 0.2645 0.2637 0.7425 1.0
Fe Fe7 1 0.0000 0.5000 0.5000 1.0
Fe Fe8 1 0.5000 0.0000 0.0000 1.0
Si Si9 2 0.0459 0.4436 0.2041 1.0
Si Si10 2 0.2241 0.6616 0.0600 1.0
Si Si11 2 0.2410 0.6614 0.5471 1.0
Si Si12 2 0.3307 0.7650 0.7565 1.0
Si Si13 2 0.3422 0.7666 0.2474 1.0
Si Si14 2 0.4474 0.0537 0.2977 1.0
O O15 2 0.0394 0.2881 0.1864 1.0
O O16 2 0.0640 0.8318 0.0113 1.0
O O17 2 0.0687 0.2727 0.6607 1.0
O O18 2 0.0744 0.8275 0.5081 1.0
O O19 2 0.1112 0.3942 0.3653 1.0
O O20 2 0.1286 0.3980 0.8538 1.0
O O21 2 0.1649 0.9311 0.7107 1.0
O O22 2 0.1751 0.9323 0.2068 1.0
O O23 2 0.1857 0.5003 0.0992 1.0
O O24 2 0.2194 0.4947 0.5708 1.0
O O25 2 0.2748 0.0665 0.9186 1.0
O O26 2 0.2956 0.0468 0.3974 1.0
O O27 2 0.3193 0.6335 0.2001 1.0
O O28 2 0.3361 0.6366 0.6898 1.0
O O29 2 0.3522 0.6608 0.9324 1.0
O O30 2 0.3738 0.6787 0.4221 1.0
O O31 2 0.3948 0.1165 0.1286 1.0
O O32 2 0.3957 0.1237 0.6360 1.0
O O33 2 0.4926 0.2155 0.8267 1.0
O O34 2 0.4944 0.8026 0.7047 1.0
]
|
[0.458,0.701,0.958,0.869,0.844,0.591,0.48,0.65,0.389,0.703,0.771,0.419,0.932,0.935,0.558,0.938,0.835,0.604,0.567,0.375,1.0,0.944,0.849,0.81,0.757,0.754,0.749,0.578,0.573,0.552,0.455,0.447,0.373,0.372,0.329,0.322,0.316,0.301,0.297,0.292]
|
COD
|
2223084
|
C14H10ClN3O4
|
data_[H20C28N6Cl2O8]
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 [7.3530]
_cell_length_b [10.0050]
_cell_length_c [10.2730]
_cell_angle_alpha [93.3930]
_cell_angle_beta [108.1440]
_cell_angle_gamma [98.8860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C14N3ClO4]
_chemical_formula_sum '[H20 C28 N6 Cl2 O8]'
_cell_volume [704.9053]
_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 0.0638 0.2488 0.8420 1.0
H H1 2 0.0720 0.3920 0.5126 1.0
H H2 2 0.1202 0.0663 0.3150 1.0
H H3 2 0.1516 0.7874 0.8478 1.0
H H4 2 0.1526 0.8634 0.0643 1.0
H H5 2 0.2125 0.2412 0.6277 1.0
H H6 2 0.2585 0.7730 0.3837 1.0
H H7 2 0.2919 0.4344 0.9677 1.0
H H8 2 0.3816 0.0820 0.7673 1.0
H H9 2 0.4185 0.7204 0.5990 1.0
C C10 2 0.0525 0.4269 0.3254 1.0
C C11 2 0.0606 0.7426 0.8836 1.0
C C12 2 0.0624 0.7877 0.0142 1.0
C C13 2 0.0674 0.2784 0.9305 1.0
C C14 2 0.0740 0.3680 0.1942 1.0
C C15 2 0.2035 0.3885 0.0051 1.0
C C16 2 0.2062 0.1881 0.5484 1.0
C C17 2 0.2071 0.4302 0.1365 1.0
C C18 2 0.2290 0.9622 0.4431 1.0
C C19 2 0.2638 0.0558 0.5597 1.0
C C20 2 0.2854 0.8363 0.4603 1.0
C C21 2 0.3583 0.0212 0.6893 1.0
C C22 2 0.3798 0.8044 0.5886 1.0
C C23 2 0.4176 0.8977 0.7029 1.0
N N24 2 0.0876 0.3568 0.4346 1.0
N N25 2 0.1470 0.2330 0.4317 1.0
N N26 2 0.3643 0.5396 0.2180 1.0
Cl Cl27 2 0.4533 0.1406 0.1351 1.0
O O28 2 0.0068 0.4652 0.6707 1.0
O O29 2 0.1405 0.9880 0.3136 1.0
O O30 2 0.4103 0.5471 0.3431 1.0
O O31 2 0.4446 0.6178 0.1575 1.0
]
|
[0.305,0.256,0.294,0.303,0.314,0.323,0.321,0.15,0.32,0.237,0.26,0.189,0.272,0.538,0.235,0.356,0.497,0.311,0.584,0.576,1.0,0.575,0.543,0.437,0.297,0.283,0.218,0.19,0.189,0.188,0.168,0.164,0.162,0.137,0.137,0.13,0.123,0.119,0.118,0.117]
|
COD
|
2239922
|
C8H8N4S
|
data_[H64C64S8N32]
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 [Pbcn]
_cell_length_a [18.5370]
_cell_length_b [5.1997]
_cell_length_c [19.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H8C8SN4]
_chemical_formula_sum '[H64 C64 S8 N32]'
_cell_volume [1837.0368]
_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 0.0554 0.0730 0.8561 1.0
H H1 8 0.0660 0.4485 0.2131 0.512
H H2 8 0.0667 0.4680 0.4663 1.0
H H3 8 0.0749 0.4372 0.7027 0.488
H H4 8 0.1046 0.3437 0.2509 0.488
H H5 8 0.1140 0.3085 0.7001 0.512
H H6 8 0.1385 0.3278 0.3046 0.512
H H7 8 0.1634 0.4687 0.8530 0.488
H H8 8 0.1757 0.1889 0.7337 0.488
H H9 8 0.1906 0.1849 0.7965 0.512
H H10 8 0.1989 0.3821 0.8612 0.512
H H11 8 0.2042 0.1976 0.8431 0.488
H H12 8 0.2154 0.0188 0.0098 1.0
C C13 8 0.0107 0.0665 0.8781 1.0
C C14 8 0.0637 0.2078 0.5400 1.0
C C15 8 0.0989 0.1288 0.1154 1.0
C C16 8 0.1154 0.4890 0.7123 0.512
C C17 8 0.1159 0.0282 0.5582 1.0
C C18 8 0.1188 0.4810 0.2194 0.488
C C19 8 0.1458 0.4846 0.2822 0.512
C C20 8 0.1598 0.3308 0.7591 0.488
C C21 8 0.1725 0.0738 0.5108 1.0
C C22 8 0.1770 0.3320 0.8244 0.488
C C23 8 0.1820 0.3450 0.8165 0.512
S S24 8 0.1631 0.3434 0.1469 1.0
N N25 8 0.0012 0.2352 0.9295 1.0
N N26 8 0.0349 0.1118 0.1464 1.0
N N27 8 0.0895 0.3446 0.4866 1.0
N N28 8 0.1571 0.2630 0.4681 1.0
]
|
[0.419,0.808,0.589,0.612,0.599,0.597,0.312,0.216,0.842,0.327,0.63,0.287,0.222,0.611,0.367,0.442,0.397,0.47,0.5,0.53,1.0,0.709,0.436,0.34,0.286,0.274,0.229,0.219,0.181,0.174,0.168,0.162,0.138,0.127,0.126,0.119,0.117,0.111,0.087,0.078]
|
COD
|
2018990
|
C11H12N2O2
|
data_[H48C44N8O8]
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 [4.9160]
_cell_length_b [8.9980]
_cell_length_c [21.6040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C11(NO)2]
_chemical_formula_sum '[H48 C44 N8 O8]'
_cell_volume [952.7606]
_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 0.0009 0.1488 0.9344 1.0
H H1 4 0.0324 0.6059 0.6745 1.0
H H2 4 0.0775 0.6533 0.2132 1.0
H H3 4 0.1207 0.6844 0.9668 1.0
H H4 4 0.1938 0.2177 0.2632 1.0
H H5 4 0.2009 0.7404 0.1012 1.0
H H6 4 0.2593 0.1378 0.6417 1.0
H H7 4 0.2699 0.1363 0.8514 1.0
H H8 4 0.3173 0.0431 0.0961 1.0
H H9 4 0.4043 0.6579 0.3134 1.0
H H10 4 0.4161 0.0507 0.5505 1.0
H H11 4 0.4973 0.1375 0.0010 1.0
C C12 4 0.0103 0.7317 0.5944 1.0
C C13 4 0.0904 0.1807 0.8441 1.0
C C14 4 0.1047 0.1883 0.2998 1.0
C C15 4 0.2574 0.7086 0.9377 1.0
C C16 4 0.2649 0.0581 0.3980 1.0
C C17 4 0.4117 0.7060 0.3542 1.0
C C18 4 0.4126 0.5362 0.8066 1.0
C C19 4 0.4360 0.5752 0.9182 1.0
C C20 4 0.4461 0.1180 0.0930 1.0
C C21 4 0.4574 0.6694 0.4585 1.0
C C22 4 0.4589 0.1357 0.6427 1.0
N N23 4 0.1435 0.1418 0.4343 1.0
N N24 4 0.2610 0.0708 0.3333 1.0
O O25 4 0.1502 0.7371 0.3777 1.0
O O26 4 0.4355 0.5473 0.7509 1.0
]
|
[0.227,0.253,0.214,0.183,0.299,0.241,0.44,0.389,0.547,0.231,0.464,0.535,0.201,0.531,0.548,0.276,0.286,0.219,0.39,0.237,1.0,0.824,0.786,0.657,0.42,0.366,0.295,0.233,0.211,0.21,0.205,0.203,0.2,0.188,0.173,0.165,0.158,0.157,0.155,0.155]
|
COD
|
2206874
|
C2H10Cl4N2Zn
|
data_[Zn4H40C8N8Cl16]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.8320]
_cell_length_b [9.8110]
_cell_length_c [11.0890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnH10C2(NCl2)2]
_chemical_formula_sum '[Zn4 H40 C8 N8 Cl16]'
_cell_volume [960.8702]
_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 0.2461 0.0531 0.4082 1.0
H H1 4 0.0063 0.6475 0.3795 1.0
H H2 4 0.0159 0.0779 0.7065 1.0
H H3 4 0.0350 0.5517 0.9159 1.0
H H4 4 0.0666 0.6313 0.2584 1.0
H H5 4 0.1095 0.6554 0.8435 1.0
H H6 4 0.1226 0.3825 0.7910 1.0
H H7 4 0.1360 0.7277 0.3411 1.0
H H8 4 0.1402 0.4526 0.3811 1.0
H H9 4 0.2060 0.4955 0.7156 1.0
H H10 4 0.2268 0.5604 0.4601 1.0
C C11 4 0.1725 0.4704 0.7959 1.0
C C12 4 0.1931 0.5392 0.3790 1.0
N N13 4 0.0644 0.5743 0.8418 1.0
N N14 4 0.0903 0.6472 0.3351 1.0
Cl Cl15 4 0.0065 0.9635 0.3954 1.0
Cl Cl16 4 0.0990 0.1303 0.9151 1.0
Cl Cl17 4 0.2162 0.8397 0.7288 1.0
Cl Cl18 4 0.2284 0.7983 0.0602 1.0
]
|
[0.545,0.373,0.292,0.547,0.21,0.545,0.454,0.359,0.15,0.201,0.598,0.223,0.414,0.57,0.492,0.292,0.405,0.537,0.315,0.204,1.0,0.802,0.772,0.74,0.601,0.56,0.514,0.511,0.502,0.497,0.479,0.478,0.464,0.462,0.412,0.411,0.407,0.406,0.395,0.359]
|
COD
|
1546682
|
C19H19NOS
|
data_[H38C38S2N2O2]
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 [7.7711]
_cell_length_b [10.9897]
_cell_length_c [11.4090]
_cell_angle_alpha [112.0130]
_cell_angle_beta [109.2590]
_cell_angle_gamma [98.1200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C19SNO]
_chemical_formula_sum '[H38 C38 S2 N2 O2]'
_cell_volume [812.7775]
_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 0.0884 0.1335 0.1723 1.0
H H1 2 0.1037 0.9363 0.2015 1.0
H H2 2 0.1220 0.3589 0.3588 1.0
H H3 2 0.1259 0.3214 0.8780 1.0
H H4 2 0.1311 0.3362 0.0862 1.0
H H5 2 0.1413 0.1638 0.3982 1.0
H H6 2 0.1870 0.7568 0.4148 1.0
H H7 2 0.1905 0.9832 0.4876 1.0
H H8 2 0.1921 0.9406 0.0973 1.0
H H9 2 0.2260 0.4115 0.7483 1.0
H H10 2 0.2477 0.1182 0.7170 1.0
H H11 2 0.2745 0.5436 0.2847 1.0
H H12 2 0.3011 0.0242 0.8717 1.0
H H13 2 0.3098 0.1781 0.2170 1.0
H H14 2 0.3263 0.9818 0.2519 1.0
H H15 2 0.3462 0.4064 0.4126 1.0
H H16 2 0.3627 0.2096 0.4427 1.0
H H17 2 0.4089 0.7238 0.0673 1.0
H H18 2 0.4148 0.7366 0.2742 1.0
C C19 2 0.1830 0.4058 0.9572 1.0
C C20 2 0.1869 0.4144 0.0823 1.0
C C21 2 0.2077 0.9842 0.1920 1.0
C C22 2 0.2094 0.1319 0.2322 1.0
C C23 2 0.2110 0.8105 0.5071 1.0
C C24 2 0.2124 0.9460 0.5503 1.0
C C25 2 0.2407 0.3562 0.4203 1.0
C C26 2 0.2411 0.2102 0.3825 1.0
C C27 2 0.2449 0.7522 0.5988 1.0
C C28 2 0.2465 0.0268 0.6874 1.0
C C29 2 0.2521 0.5025 0.8113 1.0
C C30 2 0.2587 0.5483 0.6176 1.0
C C31 2 0.2635 0.5220 0.9482 1.0
C C32 2 0.2726 0.5379 0.2008 1.0
C C33 2 0.2732 0.5945 0.7611 1.0
C C34 2 0.2779 0.8341 0.7357 1.0
C C35 2 0.2788 0.9705 0.7798 1.0
C C36 2 0.3516 0.6452 0.0698 1.0
C C37 2 0.3555 0.6529 0.1942 1.0
S S38 2 0.3252 0.7722 0.8605 1.0
N N39 2 0.2472 0.6151 0.5463 1.0
O O40 2 0.2602 0.4166 0.5621 1.0
]
|
[0.283,0.262,0.27,0.27,0.288,0.173,0.243,0.295,0.183,0.135,0.396,0.197,0.309,0.291,0.519,0.257,0.543,0.434,0.581,0.512,1.0,0.357,0.227,0.199,0.184,0.166,0.134,0.124,0.118,0.106,0.103,0.099,0.096,0.094,0.094,0.092,0.086,0.084,0.078,0.072]
|
COD
|
2203539
|
C10H11KO11
|
data_[K4H44C40O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [7.5703]
_cell_length_b [19.5133]
_cell_length_c [9.7623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH11C10O11]
_chemical_formula_sum '[K4 H44 C40 O44]'
_cell_volume [1343.8404]
_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 4 0.1263 0.7130 0.4532 1.0
H H1 4 0.1010 0.1246 0.6070 1.0
H H2 4 0.1690 0.1430 0.8980 1.0
H H3 4 0.1790 0.2126 0.9160 1.0
H H4 4 0.1970 0.0943 0.2001 1.0
H H5 4 0.2910 0.0098 0.9330 1.0
H H6 4 0.2940 0.5767 0.0580 1.0
H H7 4 0.3940 0.6118 0.3470 1.0
H H8 4 0.4340 0.2316 0.3330 1.0
H H9 4 0.4550 0.7109 0.2340 1.0
H H10 4 0.4710 0.1544 0.0730 1.0
H H11 4 0.4850 0.6796 0.7680 1.0
C C12 4 0.1465 0.1517 0.4173 1.0
C C13 4 0.1998 0.0774 0.4082 1.0
C C14 4 0.2143 0.0596 0.2735 1.0
C C15 4 0.2236 0.0337 0.6696 1.0
C C16 4 0.2307 0.0257 0.5166 1.0
C C17 4 0.2368 0.5255 0.5885 1.0
C C18 4 0.2485 0.5071 0.7408 1.0
C C19 4 0.2722 0.5406 0.9836 1.0
C C20 4 0.2789 0.5579 0.8475 1.0
C C21 4 0.3147 0.6311 0.8173 1.0
O O22 4 0.0729 0.1698 0.5106 1.0
O O23 4 0.1469 0.0863 0.7025 1.0
O O24 4 0.1687 0.1931 0.3286 1.0
O O25 4 0.1790 0.5804 0.5350 1.0
O O26 4 0.1945 0.1749 0.9633 1.0
O O27 4 0.2081 0.6772 0.8156 1.0
O O28 4 0.2872 0.0237 0.0195 1.0
O O29 4 0.2902 0.5125 0.2601 1.0
O O30 4 0.4189 0.6512 0.3662 1.0
O O31 4 0.4726 0.7410 0.1767 1.0
O O32 4 0.4738 0.6387 0.7939 1.0
]
|
[0.28,0.172,0.416,0.425,0.531,0.316,0.347,0.387,0.29,0.548,0.679,0.632,0.202,0.186,0.432,0.769,0.738,0.511,0.7,0.826,1.0,0.914,0.779,0.656,0.549,0.534,0.445,0.413,0.276,0.272,0.269,0.242,0.239,0.227,0.212,0.211,0.208,0.207,0.196,0.183]
|
COD
|
2008513
|
C8H16Cd2O16
|
data_[Cd8H32C32O64]
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 [P2_12_12_1]
_cell_length_a [7.6540]
_cell_length_b [11.5780]
_cell_length_c [17.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CdH4(CO2)4]
_chemical_formula_sum '[Cd8 H32 C32 O64]'
_cell_volume [1574.8307]
_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
[
Cd Cd0 4 0.0885 0.7453 0.8947 1.0
Cd Cd1 4 0.2197 0.2395 0.8819 1.0
H H2 4 0.0405 0.9308 0.0616 1.0
H H3 4 0.0726 0.4308 0.5410 1.0
H H4 4 0.0936 0.9319 0.4817 1.0
H H5 4 0.0988 0.0253 0.8535 1.0
H H6 4 0.1181 0.0648 0.7110 1.0
H H7 4 0.1335 0.1238 0.3231 1.0
H H8 4 0.2245 0.1156 0.2117 1.0
H H9 4 0.2495 0.0750 0.0770 1.0
C C10 4 0.0164 0.8527 0.7364 1.0
C C11 4 0.0378 0.1550 0.0282 1.0
C C12 4 0.1234 0.9454 0.0207 1.0
C C13 4 0.1348 0.9087 0.2523 1.0
C C14 4 0.1826 0.0387 0.7555 1.0
C C15 4 0.1888 0.0684 0.0287 1.0
C C16 4 0.1951 0.9061 0.7522 1.0
C C17 4 0.2259 0.1417 0.5284 1.0
O O18 4 0.0330 0.9299 0.9513 1.0
O O19 4 0.0349 0.2346 0.9801 1.0
O O20 4 0.0392 0.9453 0.2017 1.0
O O21 4 0.0467 0.3724 0.8281 1.0
O O22 4 0.0578 0.2950 0.7133 1.0
O O23 4 0.0744 0.6391 0.4216 1.0
O O24 4 0.0881 0.0741 0.8203 1.0
O O25 4 0.0938 0.8302 0.2988 1.0
O O26 4 0.0947 0.6525 0.1595 1.0
O O27 4 0.1155 0.1195 0.5785 1.0
O O28 4 0.1832 0.5058 0.0389 1.0
O O29 4 0.1898 0.9059 0.4705 1.0
O O30 4 0.2193 0.5883 0.8448 1.0
O O31 4 0.2216 0.2300 0.4875 1.0
O O32 4 0.2389 0.1360 0.3210 1.0
O O33 4 0.2460 0.3415 0.1509 1.0
]
|
[0.281,0.523,0.17,0.17,0.241,0.57,0.57,0.241,0.435,0.576,0.475,0.392,0.435,0.475,0.392,0.421,0.404,0.404,0.385,0.412,1.0,0.881,0.856,0.8,0.71,0.7,0.673,0.658,0.623,0.612,0.592,0.587,0.583,0.577,0.573,0.541,0.539,0.518,0.518,0.496]
|
COD
|
2222853
|
C34H31N5
|
data_[H124C136N20]
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
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.7427]
_cell_length_b [16.4049]
_cell_length_c [17.0658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H31C34N5]
_chemical_formula_sum '[H124 C136 N20]'
_cell_volume [2727.5930]
_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 0.0265 0.9505 0.5637 1.0
H H1 4 0.0277 0.6524 0.1270 1.0
H H2 4 0.0424 0.0728 0.7725 1.0
H H3 4 0.0482 0.4199 0.4021 1.0
H H4 4 0.0510 0.8668 0.9701 1.0
H H5 4 0.0531 0.7892 0.5739 1.0
H H6 4 0.0682 0.6741 0.6535 1.0
H H7 4 0.0701 0.1433 0.0250 1.0
H H8 4 0.0723 0.5293 0.4889 1.0
H H9 4 0.0810 0.2647 0.4722 1.0
H H10 4 0.0959 0.3796 0.1288 1.0
H H11 4 0.1037 0.2606 0.2039 1.0
H H12 4 0.1170 0.9230 0.1965 1.0
H H13 4 0.1216 0.9863 0.9100 1.0
H H14 4 0.1227 0.3150 0.7406 1.0
H H15 4 0.1227 0.8439 0.7207 1.0
H H16 4 0.1302 0.1478 0.2847 1.0
H H17 4 0.1405 0.7287 0.4261 1.0
H H18 4 0.1411 0.6250 0.8568 1.0
H H19 4 0.1530 0.8432 0.3459 1.0
H H20 4 0.1594 0.5056 0.7844 1.0
H H21 4 0.1604 0.3383 0.9667 1.0
H H22 4 0.1898 0.5078 0.9579 1.0
H H23 4 0.1905 0.9679 0.3096 1.0
H H24 4 0.1972 0.7597 0.8766 1.0
H H25 4 0.2129 0.4965 0.1680 1.0
H H26 4 0.2139 0.9902 0.4882 1.0
H H27 4 0.2143 0.6106 0.0517 1.0
H H28 4 0.2293 0.1854 0.5477 1.0
H H29 4 0.2315 0.1490 0.1254 1.0
H H30 4 0.2494 0.2110 0.6820 1.0
C C31 4 0.0055 0.5312 0.4483 1.0
C C32 4 0.0093 0.9664 0.1032 1.0
C C33 4 0.0095 0.3350 0.5612 1.0
C C34 4 0.0151 0.9909 0.5244 1.0
C C35 4 0.0161 0.6109 0.0887 1.0
C C36 4 0.0192 0.3495 0.6417 1.0
C C37 4 0.0193 0.1937 0.8622 1.0
C C38 4 0.0284 0.2622 0.9099 1.0
C C39 4 0.0787 0.0988 0.0603 1.0
C C40 4 0.0882 0.2743 0.5270 1.0
C C41 4 0.1070 0.9684 0.1624 1.0
C C42 4 0.1120 0.3040 0.6863 1.0
C C43 4 0.1126 0.0752 0.4222 1.0
C C44 4 0.1129 0.5254 0.9876 1.0
C C45 4 0.1270 0.0149 0.4797 1.0
C C46 4 0.1272 0.5859 0.0438 1.0
C C47 4 0.1379 0.1536 0.8371 1.0
C C48 4 0.1481 0.3788 0.1758 1.0
C C49 4 0.1532 0.3076 0.2201 1.0
C C50 4 0.1546 0.2915 0.9340 1.0
C C51 4 0.1597 0.9580 0.8628 1.0
C C52 4 0.1606 0.8818 0.7611 1.0
C C53 4 0.1753 0.1020 0.1199 1.0
C C54 4 0.1768 0.2276 0.5714 1.0
C C55 4 0.1884 0.2428 0.6512 1.0
C C56 4 0.1909 0.0370 0.1722 1.0
C C57 4 0.1967 0.6241 0.8111 1.0
C C58 4 0.2058 0.5534 0.7674 1.0
C C59 4 0.2125 0.0158 0.7984 1.0
C C60 4 0.2175 0.4483 0.1987 1.0
C C61 4 0.2204 0.1547 0.3118 1.0
C C62 4 0.2277 0.7483 0.4097 1.0
C C63 4 0.2316 0.3055 0.2888 1.0
C C64 4 0.2349 0.8166 0.3619 1.0
N N65 4 0.0600 0.9105 0.8192 1.0
N N66 4 0.1286 0.0878 0.7849 1.0
N N67 4 0.2078 0.9607 0.7305 1.0
N N68 4 0.2291 0.1008 0.3801 1.0
N N69 4 0.2370 0.2381 0.3385 1.0
]
|
[0.233,0.211,0.209,0.211,0.215,0.214,0.234,0.117,0.267,0.261,0.202,0.515,0.343,0.332,0.519,0.324,0.351,0.511,0.267,0.243,1.0,0.588,0.556,0.52,0.481,0.472,0.435,0.43,0.305,0.297,0.289,0.283,0.273,0.251,0.217,0.212,0.209,0.199,0.178,0.175]
|
COD
|
2228094
|
C26H26N2O6S
|
data_[H104C104S4N8O24]
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 [P2_12_12]
_cell_length_a [9.0769]
_cell_length_b [29.6371]
_cell_length_c [9.3767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H26C26S(NO3)2]
_chemical_formula_sum '[H104 C104 S4 N8 O24]'
_cell_volume [2522.4541]
_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 0.0076 0.5782 0.4451 1.0
H H1 4 0.0609 0.3406 0.9334 1.0
H H2 4 0.0635 0.6900 0.6753 1.0
H H3 4 0.0639 0.9643 0.6452 1.0
H H4 4 0.0646 0.8117 0.9863 1.0
H H5 4 0.0741 0.2117 0.7080 1.0
H H6 4 0.0876 0.4685 0.8474 1.0
H H7 4 0.0964 0.3068 0.4685 1.0
H H8 4 0.1098 0.2314 0.2783 1.0
H H9 4 0.1145 0.3497 0.3720 1.0
H H10 4 0.1207 0.7472 0.2008 1.0
H H11 4 0.1255 0.2153 0.5488 1.0
H H12 4 0.1380 0.6250 0.1616 0.275
H H13 4 0.1438 0.8701 0.8248 1.0
H H14 4 0.1448 0.6886 0.0389 1.0
H H15 4 0.1582 0.8362 0.1034 1.0
H H16 4 0.1641 0.0181 0.8720 0.725
H H17 4 0.1740 0.5900 0.0411 0.275
H H18 4 0.1823 0.0828 0.2486 1.0
H H19 4 0.1853 0.7646 0.8178 1.0
H H20 4 0.1888 0.1771 0.6471 1.0
H H21 4 0.2017 0.5446 0.5691 1.0
H H22 4 0.2062 0.0485 0.0026 0.725
H H23 4 0.2127 0.9077 0.5636 1.0
H H24 4 0.2147 0.5792 0.1999 0.275
H H25 4 0.2207 0.0674 0.8471 0.725
H H26 4 0.2449 0.1562 0.2015 1.0
H H27 4 0.2455 0.3449 0.6432 1.0
H H28 4 0.2497 0.9133 0.0614 1.0
C C29 4 0.0183 0.6384 0.5462 1.0
C C30 4 0.0233 0.1062 0.9353 1.0
C C31 4 0.0371 0.9796 0.5626 1.0
C C32 4 0.0373 0.7331 0.1643 1.0
C C33 4 0.0507 0.4818 0.9298 1.0
C C34 4 0.0519 0.6990 0.0649 1.0
C C35 4 0.0574 0.5942 0.5155 1.0
C C36 4 0.0668 0.9643 0.4293 1.0
C C37 4 0.0720 0.3192 0.0052 1.0
C C38 4 0.0887 0.4686 0.0658 1.0
C C39 4 0.0909 0.6606 0.6527 1.0
C C40 4 0.0997 0.2537 0.2091 1.0
C C41 4 0.1031 0.1948 0.6252 1.0
C C42 4 0.1116 0.3392 0.4700 1.0
C C43 4 0.1251 0.8757 0.9262 1.0
C C44 4 0.1263 0.8158 0.5092 1.0
C C45 4 0.1350 0.9208 0.3803 1.0
C C46 4 0.1498 0.8308 0.0017 1.0
C C47 4 0.1639 0.0483 0.9090 0.725
C C48 4 0.1729 0.5739 0.5915 1.0
C C49 4 0.1891 0.4338 0.1212 1.0
C C50 4 0.2052 0.6402 0.7282 1.0
C C51 4 0.2070 0.6027 0.1300 0.275
C C52 4 0.2174 0.3069 0.0477 1.0
C C53 4 0.2226 0.2739 0.1503 1.0
C C54 4 0.2416 0.8493 0.4596 1.0
C C55 4 0.2438 0.5969 0.6990 1.0
S S56 2 0.0000 0.0000 0.2999 1.0
S S57 2 0.0000 0.5000 0.1925 1.0
N N58 4 0.1976 0.8958 0.4814 1.0
N N59 4 0.2346 0.9093 0.9717 1.0
O O60 4 0.0160 0.8347 0.5825 1.0
O O61 4 0.0259 0.0635 0.9152 0.725
O O62 4 0.0570 0.0668 0.9430 0.275
O O63 4 0.1246 0.1338 0.9537 0.725
O O64 4 0.1321 0.9100 0.2538 1.0
O O65 4 0.1327 0.7763 0.4835 1.0
O O66 4 0.1580 0.1223 0.8890 0.275
O O67 4 0.1976 0.4283 0.2509 1.0
]
|
[0.124,0.066,0.552,0.552,0.698,0.482,0.246,0.147,0.442,0.442,0.306,0.306,0.446,0.432,0.446,0.133,0.75,0.75,0.145,0.388,1.0,0.994,0.919,0.883,0.556,0.454,0.415,0.402,0.275,0.253,0.244,0.239,0.235,0.234,0.229,0.213,0.205,0.204,0.193,0.19]
|
COD
|
2108210
|
C18H16ClN3O2
|
data_[H128C144N24Cl8O16]
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 [Pbca]
_cell_length_a [7.9958]
_cell_length_b [43.2620]
_cell_length_c [9.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C18N3ClO2]
_chemical_formula_sum '[H128 C144 N24 Cl8 O16]'
_cell_volume [3288.6072]
_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 0.0088 0.0089 0.8240 1.0
H H1 8 0.0242 0.0455 0.8044 1.0
H H2 8 0.0256 0.2483 0.1976 1.0
H H3 8 0.0680 0.6324 0.3690 1.0
H H4 8 0.0692 0.7021 0.2036 1.0
H H5 8 0.0706 0.1605 0.6295 1.0
H H6 8 0.0740 0.6194 0.7930 1.0
H H7 8 0.1282 0.0220 0.4487 1.0
H H8 8 0.1295 0.0588 0.4344 1.0
H H9 8 0.1363 0.1545 0.9706 1.0
H H10 8 0.1601 0.7003 0.6076 1.0
H H11 8 0.1747 0.2484 0.9865 1.0
H H12 8 0.1770 0.5884 0.3210 1.0
H H13 8 0.1851 0.0240 0.7837 1.0
H H14 8 0.1988 0.5399 0.4263 1.0
H H15 8 0.2325 0.5733 0.8308 1.0
C C16 8 0.0075 0.7018 0.2890 1.0
C C17 8 0.0174 0.1476 0.5624 1.0
C C18 8 0.0282 0.1738 0.1440 1.0
C C19 8 0.0386 0.6361 0.1684 1.0
C C20 8 0.0480 0.2293 0.1514 1.0
C C21 8 0.0817 0.0268 0.8374 1.0
C C22 8 0.1137 0.1736 0.0165 1.0
C C23 8 0.1196 0.6075 0.1280 1.0
C C24 8 0.1349 0.6021 0.9822 1.0
C C25 8 0.1359 0.2294 0.0252 1.0
C C26 8 0.1668 0.2015 0.9554 1.0
C C27 8 0.1820 0.0396 0.4024 1.0
C C28 8 0.1876 0.5854 0.2224 1.0
C C29 8 0.2029 0.7007 0.7008 1.0
C C30 8 0.2109 0.0554 0.0223 1.0
C C31 8 0.2212 0.5763 0.9294 1.0
C C32 8 0.2310 0.0597 0.1715 1.0
C C33 8 0.2433 0.2011 0.8178 1.0
N N34 8 0.0314 0.6447 0.3043 1.0
N N35 8 0.0323 0.1551 0.4282 1.0
N N36 8 0.0662 0.6232 0.8896 1.0
Cl Cl37 8 0.1337 0.6066 0.5811 1.0
O O38 8 0.1212 0.0301 0.9848 1.0
O O39 8 0.1629 0.0368 0.2518 1.0
]
|
[0.262,0.258,0.536,0.277,0.249,0.237,0.274,0.293,0.218,0.091,0.376,0.301,0.212,0.368,0.534,0.492,0.227,0.211,0.488,0.197,1.0,0.335,0.301,0.3,0.284,0.271,0.246,0.228,0.224,0.189,0.182,0.167,0.155,0.135,0.13,0.128,0.124,0.122,0.121,0.116]
|
COD
|
2222083
|
C11H14N2O
|
data_[H224C176N32O16]
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 [10.1040]
_cell_length_b [20.7350]
_cell_length_c [19.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C11N2O]
_chemical_formula_sum '[H224 C176 N32 O16]'
_cell_volume [4093.3368]
_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 8 0.0131 0.6533 0.6342 1.0
H H1 8 0.0264 0.1667 0.5715 1.0
H H2 8 0.0281 0.7038 0.7763 1.0
H H3 8 0.0322 0.5798 0.6501 1.0
H H4 8 0.0394 0.6577 0.0645 1.0
H H5 8 0.0440 0.5308 0.3799 1.0
H H6 8 0.0614 0.1260 0.1464 1.0
H H7 8 0.0651 0.1212 0.8055 1.0
H H8 8 0.0800 0.5885 0.8037 1.0
H H9 8 0.0998 0.1369 0.3388 1.0
H H10 8 0.1008 0.6090 0.0119 1.0
H H11 8 0.1047 0.7358 0.7153 1.0
H H12 8 0.1079 0.0238 0.3286 1.0
H H13 8 0.1204 0.5383 0.1382 1.0
H H14 8 0.1436 0.1789 0.2761 1.0
H H15 8 0.1617 0.0248 0.0017 1.0
H H16 8 0.1763 0.1883 0.9626 1.0
H H17 8 0.1782 0.6303 0.1971 1.0
H H18 8 0.1818 0.7135 0.7808 1.0
H H19 8 0.1930 0.6473 0.0621 1.0
H H20 8 0.2022 0.7336 0.5488 1.0
H H21 8 0.2025 0.0117 0.5050 1.0
H H22 8 0.2186 0.1770 0.6643 1.0
H H23 8 0.2315 0.6533 0.9099 1.0
H H24 8 0.2392 0.6193 0.5325 1.0
H H25 8 0.2460 0.1617 0.3335 1.0
H H26 8 0.2466 0.2280 0.9048 1.0
H H27 8 0.2490 0.0183 0.9357 1.0
C C28 8 0.0008 0.1248 0.1106 1.0
C C29 8 0.0171 0.6215 0.6699 1.0
C C30 8 0.0255 0.6808 0.4265 1.0
C C31 8 0.0440 0.2415 0.0884 1.0
C C32 8 0.0618 0.5678 0.4053 1.0
C C33 8 0.1093 0.7038 0.7508 1.0
C C34 8 0.1137 0.6493 0.0352 1.0
C C35 8 0.1167 0.6792 0.4808 1.0
C C36 8 0.1261 0.7033 0.9827 1.0
C C37 8 0.1302 0.6380 0.7189 1.0
C C38 8 0.1524 0.5652 0.4596 1.0
C C39 8 0.1613 0.0266 0.2899 1.0
C C40 8 0.1711 0.1464 0.3080 1.0
C C41 8 0.1757 0.5353 0.1762 1.0
C C42 8 0.1782 0.0849 0.6636 1.0
C C43 8 0.1789 0.6208 0.4966 1.0
C C44 8 0.1920 0.5296 0.7533 1.0
C C45 8 0.2089 0.0862 0.2696 1.0
C C46 8 0.2094 0.5904 0.2116 1.0
C C47 8 0.2214 0.5028 0.4771 1.0
C C48 8 0.2232 0.0250 0.6964 1.0
C C49 8 0.2447 0.6922 0.9356 1.0
N N50 8 0.0029 0.7055 0.9427 1.0
N N51 8 0.1356 0.7349 0.5190 1.0
N N52 8 0.1458 0.5896 0.7730 1.0
N N53 8 0.2434 0.1386 0.6813 1.0
O O54 8 0.0800 0.0866 0.6244 1.0
O O55 8 0.1438 0.2437 0.1263 1.0
]
|
[0.408,0.335,0.868,0.398,0.401,0.207,0.582,0.759,0.933,0.715,0.446,0.753,0.9,0.537,0.615,0.868,0.735,0.273,0.42,0.841,1.0,0.983,0.556,0.525,0.51,0.45,0.44,0.423,0.368,0.353,0.346,0.346,0.331,0.329,0.316,0.288,0.28,0.278,0.267,0.264]
|
COD
|
2013300
|
C69H66B8Cl16O5
|
data_[B16H124C134Cl24O10]
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
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 [13.7073]
_cell_length_b [16.5780]
_cell_length_c [20.0237]
_cell_angle_alpha [68.1350]
_cell_angle_beta [82.6950]
_cell_angle_gamma [73.9250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B8H62C67Cl12O5]
_chemical_formula_sum '[B16 H124 C134 Cl24 O10]'
_cell_volume [4056.2693]
_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
[
B B0 2 0.0793 0.8233 0.3693 1.0
B B1 2 0.1146 0.7593 0.2768 1.0
B B2 2 0.2140 0.8848 0.2670 1.0
B B3 2 0.2212 0.9189 0.1385 1.0
B B4 2 0.2684 0.8139 0.0777 1.0
B B5 2 0.2829 0.6256 0.3193 1.0
B B6 2 0.2995 0.7518 0.2151 1.0
B B7 2 0.3307 0.6510 0.1250 1.0
H H8 2 0.0028 0.1741 0.9450 1.0
H H9 2 0.0030 0.5193 0.2380 1.0
H H10 2 0.0175 0.6082 0.0586 1.0
H H11 2 0.0235 0.7137 0.6466 1.0
H H12 2 0.0249 0.9145 0.7842 1.0
H H13 2 0.0321 0.7993 0.5766 1.0
H H14 2 0.0328 0.5957 0.4984 1.0
H H15 2 0.0533 0.6629 0.0980 1.0
H H16 2 0.0578 0.3549 0.8855 1.0
H H17 2 0.0699 0.4405 0.3980 1.0
H H18 2 0.0715 0.0395 0.0346 1.0
H H19 2 0.0835 0.6171 0.2535 1.0
H H20 2 0.1019 0.3090 0.0418 1.0
H H21 2 0.1044 0.0267 0.8404 1.0
H H22 2 0.1110 0.8216 0.7221 1.0
H H23 2 0.1196 0.7551 0.6346 1.0
H H24 2 0.1335 0.9344 0.9592 1.0
H H25 2 0.1377 0.1473 0.5637 1.0
H H26 2 0.1388 0.3272 0.6055 1.0
H H27 2 0.1392 0.5440 0.7429 1.0
H H28 2 0.1404 0.6070 0.9016 1.0
H H29 2 0.1482 0.0720 0.7176 1.0
H H30 2 0.1482 0.1424 0.3720 1.0
H H31 2 0.1602 0.5817 0.6577 1.0
H H32 2 0.1613 0.7084 0.9505 1.0
H H33 2 0.1665 0.2312 0.8354 1.0
H H34 2 0.1674 0.1752 0.1338 1.0
H H35 2 0.1793 0.9875 0.6917 1.0
H H36 2 0.1846 0.4431 0.0890 1.0
H H37 2 0.1857 0.4667 0.8878 1.0
H H38 2 0.2050 0.4035 0.3211 1.0
H H39 2 0.2077 0.4289 0.1695 1.0
H H40 2 0.2148 0.1474 0.8099 1.0
H H41 2 0.2193 0.4239 0.6211 1.0
H H42 2 0.2268 0.1380 0.8912 1.0
H H43 2 0.2282 0.3027 0.3229 1.0
H H44 2 0.2317 0.6376 0.5140 1.0
H H45 2 0.2339 0.0449 0.3132 1.0
H H46 2 0.2387 0.1853 0.4593 1.0
H H47 2 0.2414 0.4987 0.7084 1.0
H H48 2 0.2533 0.3846 0.9491 1.0
H H49 2 0.2554 0.3409 0.7947 1.0
H H50 2 0.2641 0.0348 0.6965 1.0
H H51 2 0.2742 0.9471 0.4494 1.0
H H52 2 0.2776 0.7108 0.5246 1.0
H H53 2 0.3003 0.3294 0.3638 1.0
H H54 2 0.3061 0.4367 0.8757 1.0
H H55 2 0.3175 0.6760 0.4591 1.0
H H56 2 0.3267 0.8674 0.5188 1.0
H H57 2 0.3399 0.8628 0.7761 1.0
H H58 2 0.3554 0.4844 0.5285 1.0
H H59 2 0.3670 0.7672 0.8946 1.0
H H60 2 0.3786 0.6269 0.8480 1.0
H H61 2 0.3937 0.4291 0.9975 1.0
H H62 2 0.4015 0.3910 0.7520 1.0
H H63 2 0.4129 0.5262 0.0512 1.0
H H64 2 0.4189 0.0853 0.8413 1.0
H H65 2 0.4197 0.6619 0.5986 1.0
H H66 2 0.4264 0.5658 0.8007 1.0
H H67 2 0.4328 0.8658 0.1934 1.0
H H68 2 0.4527 0.4513 0.3302 1.0
H H69 2 0.4785 0.3695 0.6028 1.0
C C70 2 0.0046 0.3425 0.9227 1.0
C C71 2 0.0088 0.1697 0.3321 1.0
C C72 2 0.0106 0.0953 0.2487 1.0
C C73 2 0.0162 0.3467 0.6722 1.0
C C74 2 0.0208 0.7506 0.3895 1.0
C C75 2 0.0225 0.6080 0.2801 1.0
C C76 2 0.0227 0.3594 0.4935 1.0
C C77 2 0.0260 0.4501 0.7297 1.0
C C78 2 0.0372 0.1746 0.9831 1.0
C C79 2 0.0374 0.7146 0.3365 1.0
C C80 2 0.0405 0.8485 0.7148 1.0
C C81 2 0.0431 0.2719 0.5440 1.0
C C82 2 0.0459 0.2560 0.9832 1.0
C C83 2 0.0464 0.7693 0.6280 1.0
C C84 2 0.0774 0.0941 0.0369 1.0
C C85 2 0.0837 0.3807 0.4316 1.0
C C86 2 0.0951 0.2543 0.0402 1.0
C C87 2 0.1086 0.3591 0.6368 1.0
C C88 2 0.1121 0.1298 0.3411 1.0
C C89 2 0.1124 0.0529 0.2595 1.0
C C90 2 0.1166 0.4639 0.6925 1.0
C C91 2 0.1235 0.2072 0.5304 1.0
C C92 2 0.1261 0.0926 0.0942 1.0
C C93 2 0.1345 0.1743 0.0952 1.0
C C94 2 0.1570 0.4164 0.6465 1.0
C C95 2 0.1589 0.9742 0.8512 1.0
C C96 2 0.1634 0.0719 0.3058 1.0
C C97 2 0.1640 0.3167 0.4181 1.0
C C98 2 0.1641 0.9881 0.2239 1.0
C C99 2 0.1676 0.0060 0.1516 1.0
C C100 2 0.1689 0.5276 0.7011 1.0
C C101 2 0.1754 0.9185 0.9221 1.0
C C102 2 0.1835 0.2299 0.4679 1.0
C C103 2 0.1875 0.4008 0.1394 1.0
C C104 2 0.1965 0.5910 0.9314 1.0
C C105 2 0.2012 0.0179 0.7186 1.0
C C106 2 0.2082 0.6513 0.9611 1.0
C C107 2 0.2198 0.9555 0.7956 1.0
C C108 2 0.2238 0.1787 0.8409 1.0
C C109 2 0.2302 0.3401 0.3505 1.0
C C110 2 0.2514 0.4432 0.9113 1.0
C C111 2 0.2524 0.8397 0.9401 1.0
C C112 2 0.2653 0.5075 0.9445 1.0
C C113 2 0.2715 0.7801 0.0158 1.0
C C114 2 0.2894 0.6279 0.0067 1.0
C C115 2 0.2918 0.9320 0.4998 1.0
C C116 2 0.2932 0.6588 0.5094 1.0
C C117 2 0.2957 0.6887 0.0437 1.0
C C118 2 0.2971 0.8775 0.8133 1.0
C C119 2 0.3134 0.8204 0.8841 1.0
C C120 2 0.3184 0.2986 0.7949 1.0
C C121 2 0.3213 0.2085 0.8194 1.0
C C122 2 0.3456 0.4854 0.9886 1.0
C C123 2 0.3578 0.5436 0.0202 1.0
C C124 2 0.3743 0.5846 0.5563 1.0
C C125 2 0.3933 0.4977 0.5579 1.0
C C126 2 0.3949 0.6250 0.3086 1.0
C C127 2 0.4033 0.6286 0.7989 1.0
C C128 2 0.4052 0.7018 0.2537 1.0
C C129 2 0.4060 0.3284 0.7706 1.0
C C130 2 0.4150 0.1478 0.8234 1.0
C C131 2 0.4320 0.6025 0.5989 1.0
C C132 2 0.4673 0.4290 0.6020 1.0
C C133 2 0.4749 0.5534 0.3552 1.0
C C134 2 0.4925 0.4653 0.3580 1.0
C C135 2 0.4964 0.8229 0.1983 1.0
C C136 2 0.4993 0.7322 0.2270 1.0
Cl Cl137 2 0.0587 0.8152 0.1871 1.0
Cl Cl138 2 0.0669 0.3830 0.1677 1.0
Cl Cl139 2 0.0803 0.8915 0.4166 1.0
Cl Cl140 2 0.1859 0.9499 0.5478 1.0
Cl Cl141 2 0.2280 0.5485 0.3865 1.0
Cl Cl142 2 0.2685 0.5674 0.1896 1.0
Cl Cl143 2 0.2778 0.3033 0.1448 1.0
Cl Cl144 2 0.3030 0.6819 0.7427 1.0
Cl Cl145 2 0.3129 0.8558 0.3302 1.0
Cl Cl146 2 0.3703 0.9905 0.5006 1.0
Cl Cl147 2 0.4694 0.6104 0.1315 1.0
Cl Cl148 2 0.4955 0.3266 0.2222 1.0
O O149 2 0.1344 0.8301 0.3036 1.0
O O150 2 0.2221 0.7039 0.2687 1.0
O O151 2 0.2400 0.8995 0.0774 1.0
O O152 2 0.2562 0.8487 0.2049 1.0
O O153 2 0.2970 0.7420 0.1441 1.0
]
|
[0.086,0.254,0.305,0.326,0.157,0.251,0.223,0.275,0.373,0.206,0.199,0.364,0.338,0.307,0.252,0.243,0.09,0.32,0.231,0.147,1.0,0.928,0.854,0.842,0.642,0.589,0.578,0.559,0.546,0.54,0.539,0.527,0.517,0.515,0.509,0.499,0.476,0.469,0.465,0.457]
|
COD
|
2217914
|
C11H11N3
|
data_[H88C88N24]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0558]
_cell_length_b [9.3808]
_cell_length_c [18.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11N3]
_chemical_formula_sum '[H88 C88 N24]'
_cell_volume [1977.1175]
_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 0.0023 0.0400 0.8384 1.0
H H1 4 0.0063 0.6271 0.3403 1.0
H H2 4 0.0775 0.6072 0.0049 1.0
H H3 4 0.0920 0.0533 0.0715 1.0
H H4 4 0.1108 0.0476 0.2311 1.0
H H5 4 0.1191 0.2129 0.5501 1.0
H H6 4 0.1565 0.6598 0.3153 1.0
H H7 4 0.1590 0.6434 0.9810 1.0
H H8 4 0.2003 0.6259 0.5661 1.0
H H9 4 0.2571 0.1562 0.5260 1.0
H H10 4 0.2634 0.5363 0.9278 1.0
H H11 4 0.2637 0.6751 0.8014 1.0
H H12 4 0.2724 0.5232 0.1522 1.0
H H13 4 0.2787 0.2262 0.3593 1.0
H H14 4 0.2812 0.1128 0.8379 1.0
H H15 4 0.2823 0.2319 0.7790 1.0
H H16 4 0.3714 0.1674 0.0262 1.0
H H17 4 0.3810 0.0240 0.4623 1.0
H H18 4 0.4373 0.5832 0.8358 1.0
H H19 4 0.4469 0.6161 0.1877 1.0
H H20 4 0.4718 0.1857 0.7223 1.0
H H21 4 0.4721 0.0081 0.8770 1.0
C C22 4 0.0078 0.5437 0.2397 1.0
C C23 4 0.0267 0.0447 0.1976 1.0
C C24 4 0.0277 0.5292 0.8916 1.0
C C25 4 0.1089 0.6106 0.2617 1.0
C C26 4 0.1377 0.6028 0.2019 1.0
C C27 4 0.1476 0.0759 0.0613 1.0
C C28 4 0.1640 0.2156 0.0489 1.0
C C29 4 0.2129 0.5315 0.5587 1.0
C C30 4 0.2464 0.2494 0.0350 1.0
C C31 4 0.2482 0.6646 0.2224 1.0
C C32 4 0.2972 0.0016 0.0449 1.0
C C33 4 0.2999 0.7173 0.7779 1.0
C C34 4 0.3050 0.6027 0.1890 1.0
C C35 4 0.3089 0.2066 0.8383 1.0
C C36 4 0.3140 0.1434 0.0341 1.0
C C37 4 0.3725 0.6118 0.5467 1.0
C C38 4 0.3902 0.6650 0.0067 1.0
C C39 4 0.4038 0.6622 0.7986 1.0
C C40 4 0.4095 0.6585 0.2102 1.0
C C41 4 0.4408 0.2086 0.8990 1.0
C C42 4 0.4584 0.7238 0.7643 1.0
C C43 4 0.4927 0.5943 0.5951 1.0
N N44 4 0.0625 0.5265 0.8374 1.0
N N45 4 0.0689 0.5329 0.1241 1.0
N N46 4 0.0963 0.6020 0.9684 1.0
N N47 4 0.3192 0.7329 0.5023 1.0
N N48 4 0.3387 0.5446 0.9600 1.0
N N49 4 0.4915 0.1706 0.4443 1.0
]
|
[0.177,0.358,0.369,0.307,0.264,0.199,0.193,0.247,0.248,0.168,0.284,0.595,0.413,0.339,0.24,0.238,0.867,0.247,0.794,0.236,1.0,0.973,0.801,0.708,0.704,0.666,0.638,0.631,0.417,0.39,0.333,0.257,0.252,0.245,0.239,0.236,0.23,0.216,0.203,0.196]
|
COD
|
2229603
|
C22H15N3
|
data_[H120C176N24]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7990]
_cell_length_b [17.2840]
_cell_length_c [17.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C22N3]
_chemical_formula_sum '[H120 C176 N24]'
_cell_volume [3530.2070]
_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 0.0090 0.0049 0.1370 1.0
H H1 8 0.0231 0.4318 0.1060 1.0
H H2 8 0.0356 0.2367 0.1404 1.0
H H3 8 0.0373 0.4058 0.1880 1.0
H H4 8 0.0854 0.1198 0.1950 1.0
H H5 8 0.0882 0.2428 0.4765 1.0
H H6 8 0.0958 0.3958 0.8918 1.0
H H7 8 0.1027 0.1917 0.6214 1.0
H H8 8 0.1191 0.0169 0.4749 1.0
H H9 8 0.1199 0.2579 0.9607 1.0
H H10 8 0.1390 0.4673 0.8020 1.0
H H11 8 0.1759 0.1232 0.9442 1.0
H H12 8 0.1869 0.4339 0.6999 1.0
H H13 8 0.2117 0.3065 0.6704 1.0
H H14 8 0.2313 0.0916 0.8237 1.0
C C15 8 0.0050 0.1915 0.1170 1.0
C C16 8 0.0113 0.0532 0.3842 1.0
C C17 8 0.0341 0.1219 0.1494 1.0
C C18 8 0.0720 0.1953 0.4525 1.0
C C19 8 0.0883 0.0618 0.4510 1.0
C C20 8 0.1128 0.3886 0.3652 1.0
C C21 8 0.1229 0.1301 0.4846 1.0
C C22 8 0.1279 0.3736 0.8516 1.0
C C23 8 0.1452 0.2408 0.9156 1.0
C C24 8 0.1469 0.4379 0.4968 1.0
C C25 8 0.1480 0.4143 0.7956 1.0
C C26 8 0.1548 0.2920 0.8532 1.0
C C27 8 0.1731 0.1668 0.6244 1.0
C C28 8 0.1767 0.3959 0.7358 1.0
C C29 8 0.1769 0.1602 0.9057 1.0
C C30 8 0.1864 0.2620 0.7827 1.0
C C31 8 0.1878 0.3971 0.4345 1.0
C C32 8 0.1949 0.3212 0.7187 1.0
C C33 8 0.2017 0.1324 0.5580 1.0
C C34 8 0.2098 0.1426 0.8311 1.0
C C35 8 0.2128 0.1874 0.7756 1.0
C C36 8 0.2443 0.1661 0.6957 1.0
N N37 8 0.0049 0.4114 0.3560 1.0
N N38 8 0.1168 0.4715 0.5454 1.0
N N39 8 0.1458 0.3573 0.3003 1.0
]
|
[0.245,0.286,0.413,0.295,0.372,0.316,0.286,0.205,0.325,0.456,0.549,0.394,0.161,0.375,0.443,0.204,0.34,0.346,0.288,0.45,1.0,0.68,0.628,0.471,0.416,0.277,0.249,0.235,0.205,0.203,0.187,0.181,0.173,0.173,0.168,0.167,0.163,0.158,0.153,0.15]
|
COD
|
2233570
|
C20H19N3O4S
|
data_[H76C80S4N12O16]
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 [P2_1/c]
_cell_length_a [13.8620]
_cell_length_b [8.0790]
_cell_length_c [18.7633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20SN3O4]
_chemical_formula_sum '[H76 C80 S4 N12 O16]'
_cell_volume [1886.3094]
_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 0.0046 0.5161 0.3035 1.0
H H1 4 0.0130 0.6658 0.7338 1.0
H H2 4 0.0199 0.6633 0.1061 1.0
H H3 4 0.0533 0.1689 0.0903 1.0
H H4 4 0.0893 0.5171 0.7836 1.0
H H5 4 0.1300 0.0708 0.6306 1.0
H H6 4 0.1324 0.6375 0.4770 1.0
H H7 4 0.1646 0.7170 0.3253 1.0
H H8 4 0.2550 0.6961 0.6502 1.0
H H9 4 0.2762 0.2255 0.6248 1.0
H H10 4 0.2977 0.5147 0.3780 1.0
H H11 4 0.3157 0.1133 0.0956 1.0
H H12 4 0.3840 0.0068 0.3917 1.0
H H13 4 0.3856 0.5993 0.2018 1.0
H H14 4 0.4006 0.2199 0.9057 1.0
H H15 4 0.4012 0.2483 0.1493 1.0
H H16 4 0.4158 0.5319 0.8211 1.0
H H17 4 0.4477 0.6594 0.8932 1.0
H H18 4 0.4865 0.0759 0.9471 1.0
C C19 4 0.0082 0.2367 0.5800 1.0
C C20 4 0.0108 0.0564 0.4094 1.0
C C21 4 0.0491 0.5640 0.7303 1.0
C C22 4 0.0541 0.0820 0.6044 1.0
C C23 4 0.1023 0.7439 0.4590 1.0
C C24 4 0.1218 0.0358 0.4465 1.0
C C25 4 0.1695 0.6195 0.9720 1.0
C C26 4 0.1969 0.7210 0.7328 1.0
C C27 4 0.2096 0.6932 0.3004 1.0
C C28 4 0.2633 0.7441 0.1962 1.0
C C29 4 0.2864 0.6274 0.0126 1.0
C C30 4 0.2884 0.5723 0.3313 1.0
C C31 4 0.3283 0.2317 0.1072 1.0
C C32 4 0.3408 0.6229 0.2269 1.0
C C33 4 0.3531 0.0120 0.5424 1.0
C C34 4 0.3543 0.5342 0.2948 1.0
C C35 4 0.4386 0.5422 0.8783 1.0
C C36 4 0.4404 0.0936 0.8265 1.0
C C37 4 0.4574 0.5460 0.0778 1.0
C C38 4 0.4660 0.1665 0.9076 1.0
S S39 4 0.2042 0.2062 0.4526 1.0
N N40 4 0.3160 0.1790 0.5347 1.0
N N41 4 0.3445 0.7335 0.5270 1.0
N N42 4 0.4477 0.7128 0.0669 1.0
O O43 4 0.1219 0.6008 0.6969 1.0
O O44 4 0.1545 0.1443 0.9603 1.0
O O45 4 0.2316 0.1908 0.3873 1.0
O O46 4 0.4896 0.1379 0.7901 1.0
]
|
[0.34,0.386,0.244,0.325,0.623,0.623,0.434,0.329,0.363,0.244,0.211,0.326,0.108,0.709,0.149,0.434,0.493,0.513,0.385,0.709,1.0,0.546,0.424,0.351,0.309,0.296,0.268,0.247,0.237,0.232,0.216,0.212,0.202,0.2,0.185,0.179,0.173,0.161,0.159,0.157]
|
COD
|
2242971
|
C14H12O2S
|
data_[H48C56S4O8]
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 [P2_1/c]
_cell_length_a [16.4118]
_cell_length_b [5.8387]
_cell_length_c [12.6456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14SO2]
_chemical_formula_sum '[H48 C56 S4 O8]'
_cell_volume [1201.9811]
_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 0.0391 0.0529 0.6934 1.0
H H1 4 0.1165 0.1114 0.1083 1.0
H H2 4 0.1229 0.6316 0.3376 1.0
H H3 4 0.1914 0.2240 0.2905 1.0
H H4 4 0.2028 0.6073 0.9457 1.0
H H5 4 0.2497 0.6692 0.1051 1.0
H H6 4 0.3204 0.7338 0.7677 1.0
H H7 4 0.3676 0.7376 0.4466 1.0
H H8 4 0.3720 0.0788 0.1091 1.0
H H9 4 0.4360 0.6412 0.8909 1.0
H H10 4 0.4468 0.1795 0.2671 1.0
H H11 4 0.4591 0.7344 0.5005 1.0
C C12 4 0.0613 0.5929 0.1893 1.0
C C13 4 0.1056 0.5260 0.6410 1.0
C C14 4 0.1087 0.6985 0.2711 1.0
C C15 4 0.1343 0.5784 0.7445 1.0
C C16 4 0.1811 0.0798 0.3170 1.0
C C17 4 0.2105 0.0373 0.4178 1.0
C C18 4 0.2550 0.2111 0.4869 1.0
C C19 4 0.2885 0.5681 0.1385 1.0
C C20 4 0.3016 0.1378 0.5896 1.0
C C21 4 0.3314 0.6282 0.2356 1.0
C C22 4 0.3617 0.2183 0.1404 1.0
C C23 4 0.3905 0.0180 0.7846 1.0
C C24 4 0.4060 0.2229 0.7354 1.0
C C25 4 0.4240 0.7304 0.4337 1.0
S S26 4 0.0479 0.7396 0.5789 1.0
O O27 4 0.2542 0.0866 0.9602 1.0
O O28 4 0.4376 0.5235 0.3791 1.0
]
|
[0.72,0.356,0.228,0.525,0.728,0.349,0.367,0.543,0.421,0.713,0.405,0.362,0.972,0.972,0.463,0.717,0.543,0.744,0.544,0.228,1.0,0.17,0.167,0.128,0.088,0.058,0.052,0.049,0.043,0.042,0.041,0.04,0.04,0.038,0.036,0.035,0.034,0.032,0.031,0.027]
|
COD
|
2201260
|
C7H3I3O2
|
data_[H12C28I12O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3347]
_cell_length_b [13.8580]
_cell_length_c [17.0190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C7I3O2]
_chemical_formula_sum '[H12 C28 I12 O8]'
_cell_volume [1022.3360]
_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 0.0441 0.1005 0.9440 1.0
H H1 4 0.1992 0.6812 0.9394 1.0
H H2 4 0.2046 0.0174 0.7585 1.0
C C3 4 0.0070 0.5699 0.9966 1.0
C C4 4 0.0190 0.1001 0.6423 1.0
C C5 4 0.0810 0.6258 0.9326 1.0
C C6 4 0.1701 0.9877 0.5127 1.0
C C7 4 0.1978 0.0178 0.6528 1.0
C C8 4 0.2240 0.0376 0.0879 1.0
C C9 4 0.2400 0.0728 0.9436 1.0
I I10 4 0.0081 0.6669 0.3925 1.0
I I11 4 0.1074 0.6863 0.7630 1.0
I I12 4 0.1744 0.6202 0.1047 1.0
O O13 4 0.1040 0.9122 0.3890 1.0
O O14 4 0.2020 0.0117 0.2241 1.0
]
|
[0.269,0.225,0.35,0.287,0.336,0.472,0.313,0.285,0.378,0.367,0.37,0.469,0.594,0.433,0.296,0.682,0.296,0.528,0.528,0.604,1.0,0.978,0.897,0.876,0.555,0.555,0.524,0.455,0.417,0.381,0.357,0.347,0.326,0.312,0.304,0.29,0.284,0.28,0.268,0.255]
|
COD
|
2241732
|
C18H28N4O12V
|
data_[V4H112C72N16O48]
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 [C2/c]
_cell_length_a [14.6820]
_cell_length_b [7.6890]
_cell_length_c [21.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VH28C18(NO3)4]
_chemical_formula_sum '[V4 H112 C72 N16 O48]'
_cell_volume [2383.3700]
_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
[
V V0 4 0.0000 0.1577 0.2500 1.0
H H1 8 0.0257 0.1195 0.5905 1.0
H H2 8 0.0389 0.4800 0.7690 1.0
H H3 8 0.0488 0.2954 0.6263 1.0
H H4 8 0.0504 0.2846 0.5528 1.0
H H5 8 0.0864 0.2160 0.7941 1.0
H H6 8 0.0917 0.0819 0.4884 1.0
H H7 8 0.1050 0.4414 0.9725 1.0
H H8 8 0.1648 0.0526 0.9149 1.0
H H9 8 0.1699 0.4248 0.3945 1.0
H H10 8 0.1705 0.2900 0.8161 1.0
H H11 8 0.1739 0.2983 0.6854 1.0
H H12 8 0.1881 0.3793 0.0634 1.0
H H13 8 0.2208 0.1147 0.6888 1.0
H H14 8 0.2329 0.2286 0.3420 1.0
C C15 8 0.0406 0.2498 0.1302 1.0
C C16 8 0.0629 0.2226 0.5921 1.0
C C17 8 0.1330 0.2449 0.1744 1.0
C C18 8 0.1535 0.0538 0.4977 1.0
C C19 8 0.1669 0.4703 0.9794 1.0
C C20 8 0.1973 0.0261 0.9541 1.0
C C21 8 0.2008 0.0955 0.5577 1.0
C C22 8 0.2053 0.4499 0.4328 1.0
C C23 8 0.2096 0.2184 0.6639 1.0
N N24 8 0.1596 0.1742 0.6024 1.0
N N25 8 0.2144 0.4316 0.0348 1.0
O O26 8 0.0288 0.2023 0.3428 1.0
O O27 8 0.0392 0.2947 0.0752 1.0
O O28 8 0.1128 0.3042 0.8131 1.0
O O29 8 0.1274 0.1978 0.2309 1.0
O O30 8 0.2040 0.2832 0.1527 1.0
O O31 4 0.0000 0.0504 0.7500 1.0
O O32 4 0.0000 0.4518 0.2500 1.0
]
|
[0.311,0.311,0.396,0.298,0.35,0.322,0.298,0.271,0.952,0.496,0.816,0.527,0.764,0.62,0.154,0.643,0.25,0.61,0.476,0.49,1.0,0.48,0.397,0.367,0.361,0.35,0.342,0.3,0.3,0.272,0.227,0.223,0.206,0.195,0.17,0.163,0.161,0.158,0.156,0.154]
|
COD
|
2213364
|
C12H14O4
|
data_[H56C48O16]
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 [8.9319]
_cell_length_b [7.2870]
_cell_length_c [18.4805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7(C3O)2]
_chemical_formula_sum '[H56 C48 O16]'
_cell_volume [1092.3229]
_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 0.0255 0.5794 0.7761 1.0
H H1 4 0.0759 0.1897 0.5508 1.0
H H2 4 0.0853 0.5301 0.8684 1.0
H H3 4 0.1097 0.6640 0.5877 1.0
H H4 4 0.1400 0.5144 0.6558 1.0
H H5 4 0.1692 0.7274 0.6784 1.0
H H6 4 0.1816 0.0044 0.5737 1.0
H H7 4 0.2176 0.5849 0.8347 1.0
H H8 4 0.2552 0.1883 0.6232 1.0
H H9 4 0.2748 0.0919 0.7943 1.0
H H10 4 0.3193 0.6239 0.9725 1.0
H H11 4 0.3717 0.1930 0.3890 1.0
H H12 4 0.4173 0.1376 0.7654 1.0
H H13 4 0.4941 0.6374 0.1443 1.0
C C14 4 0.1012 0.6392 0.6380 1.0
C C15 4 0.1060 0.6079 0.8303 1.0
C C16 4 0.1763 0.0491 0.9348 1.0
C C17 4 0.1873 0.1382 0.5703 1.0
C C18 4 0.1933 0.6402 0.4213 1.0
C C19 4 0.2750 0.1290 0.0076 1.0
C C20 4 0.3081 0.7493 0.4811 1.0
C C21 4 0.3917 0.0191 0.0678 1.0
C C22 4 0.3952 0.1070 0.8122 1.0
C C23 4 0.4057 0.6669 0.5537 1.0
C C24 4 0.4603 0.2403 0.3751 1.0
C C25 4 0.4849 0.5684 0.3515 1.0
O O26 4 0.0679 0.1567 0.8738 1.0
O O27 4 0.0907 0.7017 0.3476 1.0
O O28 4 0.2594 0.1855 0.5163 1.0
O O29 4 0.4567 0.7204 0.3202 1.0
]
|
[0.296,0.415,0.271,0.32,0.301,0.325,0.748,0.221,0.736,0.235,0.512,0.355,0.293,0.361,0.348,0.292,0.458,0.572,0.712,0.449,1.0,0.912,0.729,0.385,0.32,0.273,0.253,0.208,0.193,0.188,0.183,0.174,0.172,0.157,0.142,0.125,0.117,0.115,0.109,0.095]
|
COD
|
2014557
|
C14H17N3S
|
data_[H68C56S4N12]
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 [P2_1/c]
_cell_length_a [9.1670]
_cell_length_b [13.0230]
_cell_length_c [14.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4319]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C14SN3]
_chemical_formula_sum '[H68 C56 S4 N12]'
_cell_volume [1449.6289]
_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 0.0593 0.5542 0.8492 1.0
H H1 4 0.0705 0.1430 0.1131 1.0
H H2 4 0.1089 0.1022 0.8113 1.0
H H3 4 0.1310 0.5585 0.0815 1.0
H H4 4 0.1691 0.2269 0.2901 1.0
H H5 4 0.1820 0.6453 0.5589 1.0
H H6 4 0.1933 0.6832 0.8105 1.0
H H7 4 0.2452 0.5061 0.9346 1.0
H H8 4 0.2571 0.1813 0.4087 1.0
H H9 4 0.2683 0.6836 0.9362 1.0
H H10 4 0.2978 0.5882 0.1872 1.0
H H11 4 0.3137 0.1070 0.2513 1.0
H H12 4 0.3534 0.1046 0.9861 1.0
H H13 4 0.3733 0.2384 0.3773 1.0
H H14 4 0.3793 0.6351 0.8962 1.0
H H15 4 0.4143 0.0643 0.3718 1.0
H H16 4 0.4727 0.5453 0.3385 1.0
C C17 4 0.0118 0.0210 0.1735 1.0
C C18 4 0.0164 0.5942 0.4059 1.0
C C19 4 0.1220 0.0527 0.8609 1.0
C C20 4 0.1676 0.5951 0.5095 1.0
C C21 4 0.1764 0.5430 0.8654 1.0
C C22 4 0.2621 0.6455 0.8782 1.0
C C23 4 0.2702 0.0529 0.9656 1.0
C C24 4 0.2730 0.1943 0.3506 1.0
C C25 4 0.2812 0.0558 0.6592 1.0
C C26 4 0.3027 0.5220 0.5441 1.0
C C27 4 0.3036 0.0939 0.3124 1.0
C C28 4 0.4527 0.0798 0.7611 1.0
C C29 4 0.4652 0.5151 0.6504 1.0
C C30 4 0.4780 0.6796 0.7348 1.0
S S31 4 0.1547 0.1491 0.5714 1.0
N N32 4 0.1610 0.0205 0.2778 1.0
N N33 4 0.2308 0.5417 0.1404 1.0
N N34 4 0.4204 0.7416 0.2296 1.0
]
|
[0.248,0.29,0.162,0.264,0.398,0.255,0.264,0.252,0.216,0.387,0.315,0.241,0.44,0.4,0.482,0.131,0.407,0.361,0.546,0.559,1.0,0.533,0.455,0.316,0.221,0.173,0.165,0.153,0.117,0.117,0.114,0.112,0.102,0.102,0.101,0.1,0.099,0.094,0.094,0.093]
|
COD
|
2014016
|
C26H24NP
|
data_[P8H192C208N8]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.5180]
_cell_length_b [8.2811]
_cell_length_c [21.8920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH24C26N]
_chemical_formula_sum '[P8 H192 C208 N8]'
_cell_volume [4257.5746]
_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
[
P P0 8 0.0981 0.2168 0.1159 1.0
H H1 8 0.0195 0.2860 0.6337 1.0
H H2 8 0.0212 0.3156 0.0103 1.0
H H3 8 0.0239 0.4778 0.3230 1.0
H H4 8 0.0350 0.4527 0.6050 1.0
H H5 8 0.0393 0.2940 0.5665 1.0
H H6 8 0.0404 0.0051 0.1895 1.0
H H7 8 0.0608 0.1722 0.7682 1.0
H H8 8 0.0662 0.0817 0.9034 1.0
H H9 8 0.0821 0.3884 0.0056 1.0
H H10 8 0.0899 0.3512 0.2660 1.0
H H11 8 0.1030 0.1750 0.4107 1.0
H H12 8 0.1297 0.4806 0.6663 1.0
H H13 8 0.1427 0.1040 0.5878 1.0
H H14 8 0.1429 0.2668 0.5027 1.0
H H15 8 0.1492 0.3930 0.9437 1.0
H H16 8 0.1520 0.2014 0.8070 1.0
H H17 8 0.1842 0.3513 0.2961 1.0
H H18 8 0.2027 0.2986 0.6600 1.0
H H19 8 0.2047 0.1212 0.1857 1.0
H H20 8 0.2062 0.2249 0.0519 1.0
H H21 8 0.2136 0.4786 0.3852 1.0
H H22 8 0.2209 0.0923 0.9540 1.0
H H23 8 0.2230 0.1474 0.4014 1.0
H H24 8 0.2248 0.0542 0.7673 1.0
C C25 8 0.0183 0.3486 0.5968 1.0
C C26 8 0.0550 0.3129 0.9868 1.0
C C27 8 0.0621 0.4787 0.3363 1.0
C C28 8 0.0779 0.0073 0.7045 1.0
C C29 8 0.0788 0.4437 0.8907 1.0
C C30 8 0.0804 0.1442 0.9916 1.0
C C31 8 0.0811 0.0444 0.9409 1.0
C C32 8 0.0900 0.1128 0.7519 1.0
C C33 8 0.1018 0.4031 0.3021 1.0
C C34 8 0.1033 0.0879 0.0480 1.0
C C35 8 0.1036 0.1089 0.4450 1.0
C C36 8 0.1205 0.0810 0.1783 1.0
C C37 8 0.1268 0.0661 0.5508 1.0
C C38 8 0.1270 0.1641 0.4999 1.0
C C39 8 0.1365 0.4449 0.9078 1.0
C C40 8 0.1441 0.1301 0.7749 1.0
C C41 8 0.1579 0.4027 0.3198 1.0
C C42 8 0.1595 0.3510 0.1099 1.0
C C43 8 0.1597 0.4958 0.1418 1.0
C C44 8 0.1752 0.4785 0.3727 1.0
C C45 8 0.1754 0.0628 0.2022 1.0
C C46 8 0.1876 0.0429 0.7510 1.0
C C47 8 0.2033 0.3946 0.6380 1.0
C C48 8 0.2051 0.3209 0.0739 1.0
C C49 8 0.2477 0.4271 0.6017 1.0
C C50 8 0.2487 0.4306 0.0701 1.0
N N51 8 0.0398 0.3683 0.9256 1.0
]
|
[0.516,0.255,0.29,0.168,0.374,0.694,0.432,0.221,0.646,0.365,0.426,0.406,0.411,0.637,0.446,0.291,0.811,0.267,0.607,0.632,1.0,0.863,0.573,0.391,0.372,0.361,0.337,0.33,0.326,0.31,0.304,0.275,0.275,0.25,0.226,0.221,0.206,0.204,0.193,0.193]
|
COD
|
2201636
|
C18H20O2Se
|
data_[H40C36Se2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1823]
_cell_length_b [7.7739]
_cell_length_c [13.9367]
_cell_angle_alpha [97.1800]
_cell_angle_beta [97.6540]
_cell_angle_gamma [94.7930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C18SeO2]
_chemical_formula_sum '[H40 C36 Se2 O4]'
_cell_volume [761.1847]
_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 0.0636 0.7072 0.6172 1.0
H H1 2 0.0678 0.1294 0.2183 1.0
H H2 2 0.0724 0.8313 0.0776 1.0
H H3 2 0.0995 0.9447 0.8675 1.0
H H4 2 0.1343 0.4169 0.0054 1.0
H H5 2 0.1363 0.9820 0.3483 1.0
H H6 2 0.2008 0.0089 0.0853 1.0
H H7 2 0.2559 0.4011 0.4134 1.0
H H8 2 0.2931 0.2763 0.6878 1.0
H H9 2 0.3053 0.7383 0.3176 1.0
H H10 2 0.3083 0.9292 0.6356 1.0
H H11 2 0.3297 0.7196 0.8015 1.0
H H12 2 0.3584 0.2655 0.9327 1.0
H H13 2 0.3632 0.7879 0.1566 1.0
H H14 2 0.3726 0.8033 0.9711 1.0
H H15 2 0.3739 0.9581 0.2280 1.0
H H16 2 0.3789 0.7430 0.6048 1.0
H H17 2 0.4339 0.3924 0.5646 1.0
H H18 2 0.4411 0.4212 0.2717 1.0
H H19 2 0.4961 0.9168 0.5860 1.0
C C20 2 0.0020 0.0220 0.1792 1.0
C C21 2 0.0087 0.2887 0.4446 1.0
C C22 2 0.0311 0.2129 0.6093 1.0
Se Se23 2 0.0635 0.5347 0.2037 1.0
C C24 2 0.0635 0.8706 0.3148 1.0
C C25 2 0.0743 0.7819 0.4825 1.0
C C26 2 0.1403 0.9289 0.1231 1.0
C C27 2 0.1986 0.3532 0.4631 1.0
C C28 2 0.2028 0.7607 0.2661 1.0
C C29 2 0.2203 0.2787 0.6260 1.0
C C30 2 0.2418 0.3869 0.0449 1.0
C C31 2 0.2638 0.4319 0.1456 1.0
C C32 2 0.2906 0.8619 0.1932 1.0
C C33 2 0.3043 0.3484 0.5527 1.0
C C34 2 0.3694 0.8605 0.5872 1.0
C C35 2 0.3760 0.2982 0.0015 1.0
C C36 2 0.4247 0.3907 0.2027 1.0
C C37 2 0.4400 0.6942 0.8407 1.0
C C38 2 0.4644 0.7427 0.9415 1.0
O O39 2 0.0794 0.0858 0.7571 1.0
O O40 2 0.2599 0.8494 0.4928 1.0
]
|
[0.306,0.323,0.214,0.278,0.294,0.216,0.633,0.491,0.389,0.524,0.139,0.422,0.434,0.198,0.301,0.516,0.24,0.621,0.277,0.353,1.0,0.915,0.834,0.656,0.629,0.56,0.547,0.523,0.519,0.48,0.46,0.442,0.416,0.415,0.408,0.403,0.389,0.387,0.383,0.356]
|
COD
|
2224425
|
C10H9N3S
|
data_[H72C80S8N24]
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 [Pbca]
_cell_length_a [8.1252]
_cell_length_b [16.2110]
_cell_length_c [14.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C10SN3]
_chemical_formula_sum '[H72 C80 S8 N24]'
_cell_volume [1918.0719]
_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 0.0284 0.5695 0.9648 1.0
H H1 8 0.0367 0.5310 0.3743 1.0
H H2 8 0.0370 0.6584 0.4479 1.0
H H3 8 0.0500 0.2334 0.0221 1.0
H H4 8 0.1662 0.6400 0.9627 1.0
H H5 8 0.1811 0.5238 0.1608 1.0
H H6 8 0.1901 0.0027 0.8165 1.0
H H7 8 0.2087 0.5790 0.3772 1.0
H H8 8 0.2101 0.5503 0.0013 1.0
C C9 8 0.0082 0.1727 0.2343 1.0
C C10 8 0.0526 0.2128 0.3165 1.0
C C11 8 0.0649 0.2183 0.1544 1.0
C C12 8 0.0743 0.6191 0.0914 1.0
C C13 8 0.0808 0.5983 0.2576 1.0
C C14 8 0.1206 0.5734 0.1691 1.0
C C15 8 0.1240 0.5924 0.9969 1.0
C C16 8 0.1337 0.5469 0.3384 1.0
C C17 8 0.1537 0.2127 0.6800 1.0
C C18 8 0.2337 0.1575 0.6198 1.0
S S19 8 0.1650 0.1975 0.7990 1.0
N N20 8 0.0145 0.1887 0.4017 1.0
N N21 8 0.0376 0.1962 0.0657 1.0
N N22 8 0.2002 0.6122 0.5709 1.0
]
|
[0.63,0.305,0.431,0.496,0.528,0.191,0.445,0.388,0.5,0.819,0.454,0.285,0.83,0.682,0.272,0.148,0.807,0.647,0.267,0.346,1.0,0.959,0.951,0.856,0.717,0.608,0.584,0.582,0.555,0.552,0.547,0.521,0.483,0.415,0.413,0.401,0.379,0.376,0.344,0.302]
|
COD
|
2239833
|
C12H12O3
|
data_[H48C48O12]
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_12_12_1]
_cell_length_a [5.1000]
_cell_length_b [12.7455]
_cell_length_c [15.1300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C4O]
_chemical_formula_sum '[H48 C48 O12]'
_cell_volume [983.4810]
_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 4 0.0217 0.5358 0.2811 1.0
H H1 4 0.0327 0.1481 0.4527 1.0
H H2 4 0.0529 0.5861 0.5563 1.0
H H3 4 0.0596 0.5900 0.8024 1.0
H H4 4 0.0841 0.3977 0.6921 1.0
H H5 4 0.1457 0.7621 0.5563 1.0
H H6 4 0.1666 0.8797 0.9717 1.0
H H7 4 0.1987 0.9314 0.6140 1.0
H H8 4 0.2044 0.0905 0.3786 1.0
H H9 4 0.2202 0.1130 0.6541 1.0
H H10 4 0.2380 0.4975 0.5147 1.0
H H11 4 0.2403 0.3838 0.9809 1.0
C C12 4 0.0011 0.1048 0.1964 1.0
C C13 4 0.0045 0.2465 0.6747 1.0
C C14 4 0.0662 0.3064 0.1287 1.0
C C15 4 0.0935 0.1378 0.6990 1.0
C C16 4 0.1256 0.7872 0.3074 1.0
C C17 4 0.1318 0.3286 0.7094 1.0
C C18 4 0.1584 0.6862 0.2731 1.0
C C19 4 0.1916 0.1241 0.1339 1.0
C C20 4 0.2077 0.1424 0.4264 1.0
C C21 4 0.2116 0.7531 0.8900 1.0
C C22 4 0.2236 0.2250 0.0997 1.0
C C23 4 0.2277 0.5714 0.5324 1.0
O O24 4 0.0790 0.4077 0.0986 1.0
O O25 4 0.1825 0.3278 0.4151 1.0
O O26 4 0.2139 0.1313 0.7846 1.0
]
|
[0.287,0.287,0.154,0.246,0.246,0.311,0.336,0.336,0.13,0.475,0.68,0.391,0.276,0.857,0.517,0.562,0.241,0.261,0.955,0.399,1.0,0.964,0.599,0.359,0.351,0.322,0.26,0.259,0.203,0.183,0.176,0.144,0.134,0.125,0.121,0.118,0.117,0.112,0.108,0.108]
|
COD
|
2201434
|
C16H14N2O2S
|
data_[H56C64S4N8O8]
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 [P2_1/c]
_cell_length_a [10.2375]
_cell_length_b [3.9460]
_cell_length_c [35.0750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16S(NO)2]
_chemical_formula_sum '[H56 C64 S4 N8 O8]'
_cell_volume [1416.0858]
_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 0.0326 0.6253 0.7292 1.0
H H1 4 0.1273 0.0505 0.0184 1.0
H H2 4 0.1468 0.6915 0.9978 1.0
H H3 4 0.2046 0.1832 0.3221 1.0
H H4 4 0.2058 0.6666 0.2733 1.0
H H5 4 0.2191 0.7066 0.9290 1.0
H H6 4 0.3325 0.0372 0.9898 1.0
H H7 4 0.3532 0.0651 0.0351 1.0
H H8 4 0.3724 0.7086 0.0143 1.0
H H9 4 0.3816 0.1301 0.1859 1.0
H H10 4 0.4239 0.6697 0.7465 1.0
H H11 4 0.4271 0.1778 0.8277 1.0
H H12 4 0.4438 0.5743 0.9341 1.0
H H13 4 0.4559 0.6968 0.1157 1.0
C C14 4 0.0456 0.6397 0.0682 1.0
C C15 4 0.0487 0.5993 0.8701 1.0
C C16 4 0.0493 0.0370 0.6049 1.0
C C17 4 0.1169 0.2085 0.1648 1.0
C C18 4 0.1239 0.6010 0.7261 1.0
C C19 4 0.1796 0.6606 0.5188 1.0
C C20 4 0.1912 0.5180 0.8753 1.0
C C21 4 0.2183 0.7138 0.7502 1.0
C C22 4 0.2529 0.1344 0.3451 1.0
C C23 4 0.2610 0.5987 0.9085 1.0
C C24 4 0.3173 0.0411 0.2020 1.0
C C25 4 0.3218 0.5804 0.5141 1.0
C C26 4 0.3403 0.6227 0.7351 1.0
C C27 4 0.3849 0.2157 0.3482 1.0
C C28 4 0.3945 0.5190 0.9115 1.0
C C29 4 0.4541 0.1392 0.3818 1.0
S S30 4 0.1981 0.1723 0.6249 1.0
N N31 4 0.0095 0.7451 0.8360 1.0
N N32 4 0.1821 0.0576 0.1956 1.0
O O33 4 0.0496 0.2489 0.4488 1.0
O O34 4 0.1690 0.6685 0.0550 1.0
]
|
[0.32,0.38,0.582,0.27,0.673,0.957,0.197,0.303,0.511,0.888,0.303,0.514,0.275,0.838,0.92,0.844,0.349,0.379,0.655,0.563,1.0,0.966,0.683,0.487,0.487,0.42,0.419,0.418,0.397,0.38,0.377,0.362,0.35,0.347,0.342,0.325,0.283,0.273,0.26,0.247]
|
COD
|
2240484
|
F2O6S2Xe
|
data_[S8Xe4O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Xe 2.6000 2.16 0.6200
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 [6.7060]
_cell_length_b [13.2370]
_cell_length_c [9.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S2Xe(O3F)2]
_chemical_formula_sum '[S8 Xe4 O24 F8]'
_cell_volume [685.2003]
_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
[
S S0 4 0.0877 0.5374 0.7537 1.0
S S1 4 0.3813 0.2007 0.7077 1.0
Xe Xe2 4 0.2748 0.6274 0.2739 1.0
O O3 4 0.0698 0.6246 0.6629 1.0
O O4 4 0.1352 0.5314 0.3717 1.0
O O5 4 0.1376 0.5430 0.9174 1.0
O O6 4 0.3484 0.1868 0.5501 1.0
O O7 4 0.4068 0.1177 0.8095 1.0
O O8 4 0.4168 0.7220 0.1743 1.0
F F9 4 0.1465 0.2416 0.1597 1.0
F F10 4 0.3010 0.0266 0.2802 1.0
]
|
[0.149,0.428,0.379,0.333,0.642,0.708,0.407,0.432,0.784,0.663,0.646,0.707,0.612,0.686,0.425,0.437,0.822,0.927,0.723,0.32,1.0,0.412,0.402,0.336,0.323,0.306,0.302,0.297,0.285,0.284,0.268,0.267,0.242,0.231,0.225,0.214,0.211,0.204,0.202,0.202]
|
COD
|
4119776
|
C2N2Zn
|
data_[Zn8C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2642]
_cell_length_b [11.2642]
_cell_length_c [11.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn(CN)2]
_chemical_formula_sum '[Zn8 C16 N16]'
_cell_volume [1429.2303]
_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 0.0000 0.0000 0.5000 1.0
C C1 32 0.0974 0.0974 0.5974 0.5
N N2 32 0.0974 0.0974 0.5974 0.5
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2201107
|
C16H26
|
data_[H104C64]
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_12_12_1]
_cell_length_a [5.1428]
_cell_length_b [8.9080]
_cell_length_c [31.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C8]
_chemical_formula_sum '[H104 C64]'
_cell_volume [1451.6468]
_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 0.0147 0.0934 0.3978 1.0
H H1 4 0.0170 0.3331 0.3676 1.0
H H2 4 0.0218 0.9230 0.4622 1.0
H H3 4 0.0232 0.7548 0.5273 1.0
H H4 4 0.0263 0.5868 0.5915 1.0
H H5 4 0.0462 0.4136 0.6553 1.0
H H6 4 0.0657 0.5919 0.3212 1.0
H H7 4 0.0737 0.4058 0.4123 1.0
H H8 4 0.0829 0.5662 0.8144 1.0
H H9 4 0.0838 0.2354 0.4768 1.0
H H10 4 0.0848 0.6726 0.1973 1.0
H H11 4 0.0868 0.0678 0.5412 1.0
H H12 4 0.0876 0.8997 0.6064 1.0
H H13 4 0.0996 0.7272 0.6710 1.0
H H14 4 0.1010 0.2111 0.2374 1.0
H H15 4 0.1059 0.1049 0.7506 1.0
H H16 4 0.1731 0.0123 0.8232 1.0
H H17 4 0.1843 0.1888 0.8860 1.0
H H18 4 0.1864 0.3723 0.1484 1.0
H H19 4 0.1899 0.3581 0.9514 1.0
H H20 4 0.1928 0.5251 0.0164 1.0
H H21 4 0.1966 0.2016 0.0850 1.0
H H22 4 0.1985 0.6949 0.0803 1.0
H H23 4 0.2002 0.0355 0.0199 1.0
H H24 4 0.2043 0.8671 0.9549 1.0
H H25 4 0.2130 0.6958 0.8903 1.0
C C26 4 0.0022 0.3431 0.9547 1.0
C C27 4 0.0029 0.6740 0.6100 1.0
C C28 4 0.0049 0.5109 0.0197 1.0
C C29 4 0.0109 0.6806 0.0838 1.0
C C30 4 0.0153 0.5006 0.6736 1.0
C C31 4 0.0384 0.5406 0.7517 1.0
C C32 4 0.0427 0.6466 0.2599 1.0
C C33 4 0.1019 0.3184 0.3946 1.0
C C34 4 0.1082 0.1478 0.4585 1.0
C C35 4 0.1121 0.9795 0.5232 1.0
C C36 4 0.1154 0.8120 0.5882 1.0
C C37 4 0.1259 0.6408 0.6523 1.0
C C38 4 0.1338 0.4714 0.7161 1.0
C C39 4 0.1412 0.5762 0.2945 1.0
C C40 4 0.1503 0.5174 0.7904 1.0
C C41 4 0.1538 0.6234 0.2210 1.0
]
|
[0.23,0.24,0.271,0.254,0.254,0.291,0.294,0.509,0.221,0.186,0.124,0.23,0.695,0.296,0.301,0.221,0.478,0.576,0.484,0.485,1.0,0.745,0.714,0.647,0.334,0.309,0.275,0.269,0.22,0.213,0.209,0.202,0.181,0.181,0.173,0.167,0.158,0.142,0.139,0.138]
|
COD
|
2015573
|
C24H14F2N2O2
|
data_[H28C48N4O4F4]
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 [P-1]
_cell_length_a [7.5720]
_cell_length_b [9.3370]
_cell_length_c [14.0270]
_cell_angle_alpha [80.5460]
_cell_angle_beta [86.7100]
_cell_angle_gamma [81.5980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C12NOF]
_chemical_formula_sum '[H28 C48 N4 O4 F4]'
_cell_volume [967.1702]
_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 0.0063 0.4151 0.7386 1.0
H H1 2 0.0570 0.6682 0.7912 1.0
H H2 2 0.0851 0.1803 0.3769 1.0
H H3 2 0.0978 0.1877 0.7045 1.0
H H4 2 0.1087 0.6486 0.5534 1.0
H H5 2 0.1236 0.7565 0.9275 1.0
H H6 2 0.2111 0.0171 0.2007 1.0
H H7 2 0.2345 0.9877 0.0405 1.0
H H8 2 0.2934 0.0180 0.6339 1.0
H H9 2 0.3410 0.5690 0.4690 1.0
H H10 2 0.3891 0.4572 0.0733 1.0
H H11 2 0.3951 0.8648 0.3105 1.0
H H12 2 0.3984 0.3205 0.7393 1.0
H H13 2 0.4427 0.8080 0.9893 1.0
C C14 2 0.0199 0.3384 0.1546 1.0
C C15 2 0.0208 0.7130 0.9268 1.0
C C16 2 0.0249 0.7091 0.4174 1.0
C C17 2 0.0276 0.7149 0.5153 1.0
C C18 2 0.0877 0.1829 0.4428 1.0
C C19 2 0.0910 0.3004 0.9935 1.0
C C20 2 0.0958 0.1876 0.6382 1.0
C C21 2 0.1038 0.5504 0.2889 1.0
C C22 2 0.1435 0.5989 0.3706 1.0
C C23 2 0.1757 0.4004 0.1560 1.0
C C24 2 0.2052 0.0858 0.4993 1.0
C C25 2 0.2121 0.0855 0.5966 1.0
C C26 2 0.2244 0.4500 0.2452 1.0
C C27 2 0.2447 0.3656 0.9911 1.0
C C28 2 0.2858 0.4143 0.0731 1.0
C C29 2 0.2945 0.9438 0.1805 1.0
C C30 2 0.3090 0.9261 0.0849 1.0
C C31 2 0.3852 0.3965 0.2880 1.0
C C32 2 0.4039 0.8526 0.2458 1.0
C C33 2 0.4313 0.4423 0.3746 1.0
C C34 2 0.4321 0.8185 0.0543 1.0
C C35 2 0.4616 0.2728 0.8798 1.0
C C36 2 0.4723 0.2579 0.7836 1.0
C C37 2 0.4848 0.7087 0.7504 1.0
N N38 2 0.3036 0.5428 0.4122 1.0
N N39 2 0.3802 0.7930 0.7806 1.0
O O40 2 0.3431 0.3911 0.9051 1.0
O O41 2 0.4251 0.6003 0.5839 1.0
F F42 2 0.0527 0.2506 0.9123 1.0
F F43 2 0.3179 0.9855 0.4577 1.0
]
|
[0.98,0.933,0.922,0.964,0.98,0.917,0.842,0.939,0.872,0.93,0.986,0.997,0.975,0.992,0.932,0.937,0.843,0.918,0.991,0.937,1.0,0.959,0.936,0.86,0.856,0.836,0.832,0.792,0.743,0.72,0.714,0.698,0.689,0.685,0.683,0.682,0.681,0.677,0.673,0.672]
|
COD
|
2242010
|
C54H108N6O18Rb4Sn9
|
data_[Rb8Sn18H216C108N12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
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 [15.7287]
_cell_length_b [16.1530]
_cell_length_c [20.2896]
_cell_angle_alpha [98.7820]
_cell_angle_beta [104.3500]
_cell_angle_gamma [118.4070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4Sn9H108C54(NO3)6]
_chemical_formula_sum '[Rb8 Sn18 H216 C108 N12 O36]'
_cell_volume [4165.3931]
_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
[
Rb Rb0 2 0.2382 0.6705 0.1337 1.0
Rb Rb1 2 0.3698 0.7581 0.5102 1.0
Rb Rb2 2 0.3891 0.6032 0.8260 1.0
Rb Rb3 1 0.0000 0.0000 0.0000 1.0
Rb Rb4 1 0.0000 0.0000 0.5000 1.0
Sn Sn5 2 0.0177 0.8557 0.8466 1.0
Sn Sn6 2 0.0437 0.7895 0.7038 1.0
Sn Sn7 2 0.0554 0.9776 0.3078 1.0
Sn Sn8 2 0.0836 0.1610 0.3943 1.0
Sn Sn9 2 0.0990 0.0769 0.8373 1.0
Sn Sn10 2 0.1236 0.0739 0.2022 1.0
Sn Sn11 2 0.1292 0.0159 0.6925 1.0
Sn Sn12 2 0.1602 0.2571 0.2926 1.0
Sn Sn13 2 0.2091 0.9734 0.8211 1.0
H H14 2 0.0215 0.4568 0.9574 1.0
H H15 2 0.0222 0.5549 0.4674 1.0
H H16 2 0.0306 0.7068 0.1981 1.0
H H17 2 0.0527 0.3828 0.0444 1.0
H H18 2 0.0566 0.7079 0.5204 1.0
H H19 2 0.0590 0.4907 0.2591 1.0
H H20 2 0.0602 0.4242 0.1487 1.0
H H21 2 0.0623 0.6391 0.2878 1.0
H H22 2 0.0757 0.4487 0.4444 1.0
H H23 2 0.0803 0.4224 0.9167 1.0
H H24 2 0.0829 0.6249 0.4256 1.0
H H25 2 0.0901 0.8031 0.1288 1.0
H H26 2 0.0919 0.5583 0.8873 1.0
H H27 2 0.0961 0.5456 0.6546 1.0
H H28 2 0.1006 0.4875 0.7115 1.0
H H29 2 0.1062 0.3594 0.7066 1.0
H H30 2 0.1077 0.7940 0.2731 1.0
H H31 2 0.1101 0.3483 0.0022 1.0
H H32 2 0.1139 0.4214 0.6037 1.0
H H33 2 0.1181 0.5106 0.3929 1.0
H H34 2 0.1185 0.7947 0.0273 1.0
H H35 2 0.1192 0.4023 0.2129 1.0
H H36 2 0.1226 0.7747 0.4325 1.0
H H37 2 0.1254 0.7260 0.9216 1.0
H H38 2 0.1268 0.2949 0.6520 1.0
H H39 2 0.1343 0.6918 0.5762 1.0
H H40 2 0.1376 0.8629 0.4917 1.0
H H41 2 0.1503 0.8918 0.2032 1.0
H H42 2 0.1518 0.6834 0.7454 1.0
H H43 2 0.1621 0.6308 0.8052 1.0
H H44 2 0.1675 0.3545 0.1185 1.0
H H45 2 0.1695 0.2657 0.7603 1.0
H H46 2 0.1831 0.5612 0.2887 1.0
H H47 2 0.1849 0.7074 0.3070 1.0
H H48 2 0.1993 0.8746 0.6133 1.0
H H49 2 0.2005 0.4191 0.4225 1.0
H H50 2 0.2058 0.5923 0.9388 1.0
H H51 2 0.2067 0.8755 0.0063 1.0
H H52 2 0.2216 0.5235 0.6238 1.0
H H53 2 0.2297 0.9471 0.1227 1.0
H H54 2 0.2323 0.9325 0.4207 1.0
H H55 2 0.2428 0.7590 0.9634 1.0
H H56 2 0.2454 0.3864 0.5912 1.0
H H57 2 0.2469 0.3167 0.8826 1.0
H H58 2 0.2508 0.4867 0.5048 1.0
H H59 2 0.2560 0.1758 0.0827 1.0
H H60 2 0.2609 0.4370 0.1025 1.0
H H61 2 0.2673 0.8089 0.8518 1.0
H H62 2 0.2684 0.7840 0.6599 1.0
H H63 2 0.2772 0.3326 0.7506 1.0
H H64 2 0.2860 0.4741 0.9569 1.0
H H65 2 0.2950 0.2797 0.1907 1.0
H H66 2 0.3016 0.9344 0.5960 1.0
H H67 2 0.3041 0.4642 0.2386 1.0
H H68 2 0.3049 0.3705 0.6595 1.0
H H69 2 0.3061 0.1284 0.9928 1.0
H H70 2 0.3092 0.9449 0.1876 1.0
H H71 2 0.3096 0.5626 0.2745 1.0
H H72 2 0.3144 0.9659 0.4997 1.0
H H73 2 0.3200 0.2723 0.0609 1.0
H H74 2 0.3240 0.1846 0.3402 1.0
H H75 2 0.3299 0.8988 0.7056 1.0
H H76 2 0.3348 0.8071 0.8046 1.0
H H77 2 0.3400 0.2673 0.4502 1.0
H H78 2 0.3429 0.9425 0.3635 1.0
H H79 2 0.3454 0.1281 0.3944 1.0
H H80 2 0.3560 0.1396 0.4999 1.0
H H81 2 0.3565 0.3769 0.8734 1.0
H H82 2 0.3606 0.2230 0.5571 1.0
H H83 2 0.3637 0.4418 0.9930 1.0
H H84 2 0.3656 0.4792 0.4115 1.0
H H85 2 0.3684 0.3785 0.1746 1.0
H H86 2 0.3691 0.8765 0.0491 1.0
H H87 2 0.3701 0.1242 0.0656 1.0
H H88 2 0.3772 0.5607 0.6397 1.0
H H89 2 0.3801 0.8225 0.3330 1.0
H H90 2 0.3813 0.9744 0.0941 1.0
H H91 2 0.3845 0.2967 0.9815 1.0
H H92 2 0.3962 0.1480 0.2660 1.0
H H93 2 0.4006 0.0740 0.3093 1.0
H H94 2 0.4045 0.2296 0.9284 1.0
H H95 2 0.4049 0.5532 0.1732 1.0
H H96 2 0.4081 0.6404 0.0185 1.0
H H97 2 0.4109 0.1143 0.7910 1.0
H H98 2 0.4119 0.3942 0.3034 1.0
H H99 2 0.4137 0.1390 0.6192 1.0
H H100 2 0.4156 0.7694 0.7011 1.0
H H101 2 0.4182 0.5402 0.4955 1.0
H H102 2 0.4203 0.4928 0.6180 1.0
H H103 2 0.4264 0.2442 0.7502 1.0
H H104 2 0.4320 0.9899 0.4415 1.0
H H105 2 0.4334 0.8943 0.9481 1.0
H H106 2 0.4402 0.1099 0.9740 1.0
H H107 2 0.4423 0.3388 0.4362 1.0
H H108 2 0.4473 0.9474 0.2006 1.0
H H109 2 0.4510 0.3202 0.2892 1.0
H H110 2 0.4514 0.6294 0.3861 1.0
H H111 2 0.4534 0.7901 0.0132 1.0
H H112 2 0.4670 0.5955 0.2585 1.0
H H113 2 0.4684 0.3921 0.5665 1.0
H H114 2 0.4761 0.6012 0.0588 1.0
H H115 2 0.4788 0.8811 0.7543 1.0
H H116 2 0.4807 0.0320 0.8462 1.0
H H117 2 0.4817 0.9312 0.3562 1.0
H H118 2 0.4833 0.1324 0.7446 1.0
H H119 2 0.4855 0.7527 0.3615 1.0
H H120 2 0.4878 0.2882 0.8354 1.0
H H121 2 0.4922 0.8695 0.9018 1.0
C C122 2 0.0898 0.6123 0.4723 1.0
C C123 2 0.0901 0.4762 0.9546 1.0
C C124 2 0.1012 0.7420 0.2355 1.0
C C125 2 0.1163 0.6708 0.2674 1.0
C C126 2 0.1179 0.7021 0.5289 1.0
C C127 2 0.1193 0.5271 0.2451 1.0
C C128 2 0.1206 0.4025 0.0402 1.0
C C129 2 0.1231 0.4554 0.1926 1.0
C C130 2 0.1345 0.5704 0.9369 1.0
C C131 2 0.1375 0.5051 0.4416 1.0
C C132 2 0.1413 0.5303 0.6869 1.0
C C133 2 0.1566 0.8447 0.1704 1.0
C C134 2 0.1610 0.3523 0.6960 1.0
C C135 2 0.1738 0.8320 0.4763 1.0
C C136 2 0.1749 0.7375 0.9683 1.0
C C137 2 0.1758 0.4774 0.6443 1.0
C C138 2 0.1870 0.8170 0.0232 1.0
C C139 2 0.1940 0.4184 0.1082 1.0
C C140 2 0.1998 0.6715 0.7783 1.0
C C141 2 0.2174 0.3323 0.7586 1.0
C C142 2 0.2260 0.4854 0.4546 1.0
C C143 2 0.2444 0.9023 0.1448 1.0
C C144 2 0.2539 0.8697 0.6004 1.0
C C145 2 0.2613 0.9083 0.4565 1.0
C C146 2 0.2897 0.4183 0.6428 1.0
C C147 2 0.2918 0.7694 0.8303 1.0
C C148 2 0.2989 0.3817 0.8809 1.0
C C149 2 0.3080 0.5246 0.2305 1.0
C C150 2 0.3128 0.8524 0.6595 1.0
C C151 2 0.3253 0.2235 0.0829 1.0
C C152 2 0.3411 0.4628 0.9522 1.0
C C153 2 0.3610 0.1695 0.0410 1.0
C C154 2 0.3669 0.3255 0.1942 1.0
C C155 2 0.3674 0.9079 0.0943 1.0
C C156 2 0.3762 0.1911 0.3831 1.0
C C157 2 0.3795 0.9270 0.4021 1.0
C C158 2 0.3909 0.5100 0.6517 1.0
C C159 2 0.3924 0.5436 0.4469 1.0
C C160 2 0.4037 0.2025 0.5402 1.0
C C161 2 0.4044 0.2752 0.4456 1.0
C C162 2 0.4079 0.5865 0.2197 1.0
C C163 2 0.4323 0.8836 0.3740 1.0
C C164 2 0.4354 0.2790 0.9764 1.0
C C165 2 0.4405 0.1419 0.3066 1.0
C C166 2 0.4416 0.3711 0.2729 1.0
C C167 2 0.4478 0.8438 0.9299 1.0
C C168 2 0.4511 0.9200 0.1551 1.0
C C169 2 0.4605 0.8401 0.7055 1.0
C C170 2 0.4619 0.6251 0.0178 1.0
C C171 2 0.4622 0.1839 0.5995 1.0
C C172 2 0.4793 0.6253 0.4341 1.0
C C173 2 0.4793 0.1614 0.7896 1.0
C C174 2 0.4873 0.2567 0.7893 1.0
C C175 2 0.4980 0.1743 0.0100 1.0
N N176 2 0.2055 0.7950 0.5320 1.0
N N177 2 0.2149 0.4949 0.1716 1.0
N N178 2 0.2300 0.4396 0.6836 1.0
N N179 2 0.2641 0.8487 0.0955 1.0
N N180 2 0.4557 0.2336 0.0330 1.0
N N181 2 0.4697 0.2786 0.5135 1.0
O O182 2 0.1109 0.5974 0.2171 1.0
O O183 2 0.1382 0.6471 0.9846 1.0
O O184 2 0.1599 0.4908 0.0218 1.0
O O185 2 0.1678 0.5908 0.4915 1.0
O O186 2 0.1756 0.7857 0.2052 1.0
O O187 2 0.2292 0.6191 0.7381 1.0
O O188 2 0.2534 0.4039 0.8246 1.0
O O189 2 0.3076 0.8626 0.4277 1.0
O O190 2 0.3108 0.5619 0.4404 1.0
O O191 2 0.3522 0.7534 0.8849 1.0
O O192 2 0.3993 0.2728 0.1544 1.0
O O193 2 0.4065 0.8653 0.6538 1.0
O O194 2 0.4213 0.6800 0.2204 1.0
O O195 2 0.4266 0.5514 0.9527 1.0
O O196 2 0.4436 0.8265 0.1531 1.0
O O197 2 0.4613 0.5484 0.7200 1.0
O O198 2 0.4670 0.2095 0.3686 1.0
O O199 2 0.4865 0.8606 0.4267 1.0
]
|
[0.403,0.404,0.425,0.452,0.325,0.445,0.306,0.3,0.377,0.319,0.435,0.388,0.436,0.408,0.397,0.436,0.334,0.401,0.417,0.46,1.0,0.926,0.834,0.812,0.796,0.791,0.681,0.661,0.652,0.637,0.635,0.63,0.587,0.584,0.583,0.569,0.563,0.555,0.552,0.53]
|
COD
|
2020399
|
C52H44Cd2N6O14
|
data_[Cd2H44C52N6O14]
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 [P-1]
_cell_length_a [6.8275]
_cell_length_b [12.7613]
_cell_length_c [14.8770]
_cell_angle_alpha [106.1340]
_cell_angle_beta [101.6020]
_cell_angle_gamma [97.4960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH22C26N3O7]
_chemical_formula_sum '[Cd2 H44 C52 N6 O14]'
_cell_volume [1195.5528]
_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 0.2059 0.1660 0.4884 1.0
H H1 2 0.0029 0.0757 0.8489 1.0
H H2 2 0.0092 0.2263 0.9785 1.0
H H3 2 0.0961 0.2468 0.7055 1.0
H H4 2 0.1110 0.4055 0.8306 1.0
H H5 2 0.1700 0.8205 0.8748 1.0
H H6 2 0.1733 0.8984 0.4910 1.0
H H7 2 0.1861 0.9464 0.5871 1.0
H H8 2 0.1906 0.5777 0.8113 1.0
H H9 2 0.2064 0.4441 0.0433 1.0
H H10 2 0.2185 0.9235 0.7577 1.0
H H11 2 0.2417 0.2626 0.3064 1.0
H H12 2 0.2512 0.6901 0.6989 1.0
H H13 2 0.2628 0.9374 0.9523 1.0
H H14 2 0.2835 0.6946 0.5520 1.0
H H15 2 0.2856 0.4259 0.2676 1.0
H H16 2 0.3036 0.5930 0.3832 1.0
H H17 2 0.3168 0.1143 0.1783 1.0
H H18 2 0.3612 0.8346 0.9588 1.0
H H19 2 0.3640 0.0322 0.8306 1.0
H H20 2 0.4364 0.6837 0.1880 1.0
H H21 2 0.4417 0.9555 0.7486 1.0
H H22 2 0.4431 0.3285 0.0257 1.0
C C23 2 0.0816 0.7865 0.0809 1.0
C C24 2 0.0841 0.8754 0.1590 1.0
C C25 2 0.1273 0.3160 0.6970 1.0
C C26 2 0.1356 0.4113 0.7728 1.0
C C27 2 0.1805 0.5134 0.7608 1.0
C C28 2 0.2023 0.4213 0.6000 1.0
C C29 2 0.2113 0.5209 0.6723 1.0
C C30 2 0.2116 0.9940 0.3308 1.0
C C31 2 0.2141 0.8942 0.2498 1.0
C C32 2 0.2172 0.7163 0.0925 1.0
C C33 2 0.2319 0.4239 0.5073 1.0
C C34 2 0.2442 0.6238 0.6512 1.0
C C35 2 0.2471 0.3294 0.3533 1.0
C C36 2 0.2594 0.5269 0.4889 1.0
C C37 2 0.2650 0.6266 0.5639 1.0
C C38 2 0.2738 0.4277 0.3292 1.0
C C39 2 0.2825 0.5265 0.3975 1.0
C C40 2 0.2940 0.8697 0.9156 1.0
C C41 2 0.3247 0.4662 0.0258 1.0
C C42 2 0.3450 0.8211 0.2610 1.0
C C43 2 0.3476 0.7320 0.1812 1.0
C C44 2 0.3570 0.9567 0.7931 1.0
C C45 2 0.3610 0.5675 0.0102 1.0
C C46 2 0.3942 0.1347 0.1389 1.0
C C47 2 0.4657 0.3973 0.0154 1.0
C C48 2 0.4978 0.8343 0.3547 1.0
N N49 2 0.1619 0.3200 0.6133 1.0
N N50 2 0.2289 0.3270 0.4400 1.0
N N51 2 0.4270 0.8950 0.8562 1.0
O O52 2 0.1467 0.8856 0.5408 1.0
O O53 2 0.1480 0.0750 0.3126 1.0
O O54 2 0.2079 0.6304 0.0102 1.0
O O55 2 0.2720 0.9931 0.4156 1.0
O O56 2 0.3215 0.1864 0.0877 1.0
O O57 2 0.3268 0.1103 0.6309 1.0
O O58 2 0.4485 0.7823 0.4096 1.0
]
|
[0.233,0.302,0.436,0.176,0.328,0.317,0.174,0.071,0.271,0.391,0.203,0.493,0.252,0.142,0.459,0.492,0.292,0.191,0.246,0.475,1.0,0.989,0.575,0.536,0.489,0.438,0.42,0.383,0.354,0.34,0.34,0.331,0.309,0.301,0.286,0.277,0.266,0.266,0.263,0.261]
|
COD
|
2217621
|
C34H42N8NiO4
|
data_[Ni2H84C68N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [8.3418]
_cell_length_b [17.3104]
_cell_length_c [10.9596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH42C34(N2O)4]
_chemical_formula_sum '[Ni2 H84 C68 N16 O8]'
_cell_volume [1581.7023]
_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
[
Ni Ni0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0045 0.6223 0.6150 1.0
H H2 4 0.0832 0.0421 0.5915 1.0
H H3 4 0.1184 0.7161 0.3681 1.0
H H4 4 0.1239 0.1531 0.1756 1.0
H H5 4 0.1385 0.5908 0.1318 1.0
H H6 4 0.1394 0.0154 0.0489 1.0
H H7 4 0.1572 0.5258 0.3490 1.0
H H8 4 0.1603 0.5730 0.9895 1.0
H H9 4 0.1830 0.6718 0.7645 1.0
H H10 4 0.2147 0.1740 0.5340 1.0
H H11 4 0.2370 0.0347 0.6828 1.0
H H12 4 0.2380 0.1841 0.9280 1.0
H H13 4 0.2407 0.0615 0.4337 1.0
H H14 4 0.3425 0.7032 0.0805 1.0
H H15 4 0.3608 0.1365 0.2931 1.0
H H16 4 0.3657 0.1524 0.6209 1.0
H H17 4 0.3711 0.6669 0.9488 1.0
H H18 4 0.4031 0.5862 0.1671 1.0
H H19 4 0.4473 0.2181 0.2777 1.0
H H20 4 0.4710 0.1558 0.0660 1.0
H H21 4 0.4798 0.1200 0.8622 1.0
C C22 4 0.0220 0.1680 0.8420 1.0
C C23 4 0.0459 0.7364 0.3077 1.0
C C24 4 0.0843 0.6974 0.7465 1.0
C C25 4 0.0985 0.1990 0.2183 1.0
C C26 4 0.1658 0.2048 0.8676 1.0
C C27 4 0.1956 0.0240 0.5988 1.0
C C28 4 0.2034 0.5621 0.0729 1.0
C C29 4 0.2062 0.2281 0.3062 1.0
C C30 4 0.2206 0.5202 0.5277 1.0
C C31 4 0.2331 0.5448 0.4082 1.0
C C32 4 0.3141 0.5234 0.7488 1.0
C C33 4 0.3199 0.1475 0.5367 1.0
C C34 4 0.3282 0.5483 0.6159 1.0
C C35 4 0.3675 0.1898 0.3255 1.0
C C36 4 0.4065 0.6649 0.0359 1.0
C C37 4 0.4444 0.5995 0.5799 1.0
C C38 4 0.4485 0.6204 0.4576 1.0
N N39 4 0.2943 0.0647 0.5093 1.0
N N40 4 0.3459 0.5938 0.3712 1.0
N N41 4 0.3733 0.5865 0.0846 1.0
N N42 4 0.4254 0.1865 0.4536 1.0
O O43 4 0.1901 0.0124 0.2745 1.0
O O44 4 0.4295 0.5422 0.8207 1.0
]
|
[0.473,0.164,0.164,0.543,0.228,0.257,0.118,0.219,0.18,0.3,0.213,0.361,0.516,0.526,0.363,0.157,0.383,0.322,0.3,0.464,1.0,0.791,0.651,0.619,0.596,0.511,0.438,0.404,0.397,0.348,0.327,0.317,0.317,0.294,0.281,0.265,0.265,0.255,0.241,0.236]
|
COD
|
2234358
|
C16H14Cl2O3
|
data_[H28C32Cl4O6]
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]
_cell_length_a [4.0956]
_cell_length_b [13.3066]
_cell_length_c [13.3656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C16Cl2O3]
_chemical_formula_sum '[H28 C32 Cl4 O6]'
_cell_volume [727.5901]
_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 0.0942 0.1231 0.7726 1.0
H H1 2 0.1166 0.1517 0.4391 1.0
H H2 2 0.1299 0.2714 0.4507 1.0
H H3 2 0.1388 0.5049 0.9015 1.0
H H4 2 0.1459 0.9918 0.5963 1.0
H H5 2 0.1725 0.1152 0.9474 1.0
H H6 2 0.2780 0.4370 0.1272 1.0
H H7 2 0.3154 0.9701 0.4930 1.0
H H8 2 0.3402 0.8741 0.0251 1.0
H H9 2 0.3475 0.5810 0.9718 1.0
H H10 2 0.4280 0.8805 0.1995 1.0
H H11 2 0.4540 0.2102 0.4273 1.0
H H12 2 0.4779 0.5486 0.8655 1.0
H H13 2 0.4924 0.0412 0.5755 1.0
C C14 2 0.0039 0.1732 0.8137 1.0
C C15 2 0.0198 0.7372 0.9080 1.0
C C16 2 0.0227 0.6481 0.7494 1.0
C C17 2 0.0510 0.1693 0.9179 1.0
C C18 2 0.0770 0.7433 0.0199 1.0
C C19 2 0.1037 0.6514 0.8536 1.0
C C20 2 0.1324 0.3187 0.1443 1.0
C C21 2 0.1376 0.2249 0.3039 1.0
C C22 2 0.1769 0.7517 0.2285 1.0
C C23 2 0.2165 0.2136 0.4150 1.0
C C24 2 0.2187 0.3127 0.2487 1.0
C C25 2 0.2543 0.8226 0.0655 1.0
C C26 2 0.2826 0.5638 0.9023 1.0
C C27 2 0.3060 0.8269 0.1694 1.0
C C28 2 0.3550 0.9815 0.5650 1.0
C C29 2 0.3994 0.4009 0.2931 1.0
Cl Cl30 2 0.1295 0.5373 0.6865 1.0
Cl Cl31 2 0.2471 0.7574 0.3586 1.0
O O32 2 0.1939 0.4013 0.0894 1.0
O O33 2 0.4723 0.4752 0.2449 1.0
O O34 2 0.4797 0.3945 0.3901 1.0
]
|
[0.29,0.29,0.249,0.284,0.284,0.234,0.234,0.315,0.315,0.287,0.287,0.296,0.296,0.457,0.457,0.26,0.26,0.241,0.507,0.518,1.0,0.991,0.765,0.611,0.598,0.479,0.471,0.456,0.443,0.413,0.405,0.4,0.399,0.352,0.346,0.304,0.301,0.264,0.254,0.253]
|
COD
|
2232465
|
C12H8Cl4O5
|
data_[H32C48Cl16O20]
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 [7.1533]
_cell_length_b [7.1954]
_cell_length_c [27.2811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C12Cl4O5]
_chemical_formula_sum '[H32 C48 Cl16 O20]'
_cell_volume [1402.2906]
_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 0.1192 0.1525 0.0168 1.0
H H1 4 0.1681 0.1775 0.4347 1.0
H H2 4 0.2035 0.1366 0.3519 1.0
H H3 4 0.2318 0.0630 0.5375 1.0
H H4 4 0.2947 0.5639 0.7908 1.0
H H5 4 0.3930 0.6910 0.1903 1.0
H H6 4 0.4304 0.6550 0.2739 1.0
H H7 4 0.4720 0.6660 0.7061 1.0
C C8 4 0.0638 0.0565 0.0873 1.0
C C9 4 0.0893 0.1140 0.1398 1.0
C C10 4 0.1269 0.1879 0.0504 1.0
C C11 4 0.1568 0.2178 0.6522 1.0
C C12 4 0.1948 0.1445 0.5626 1.0
C C13 4 0.2134 0.0835 0.6140 1.0
C C14 4 0.2513 0.0172 0.3606 1.0
C C15 4 0.2652 0.5345 0.9096 1.0
C C16 4 0.3058 0.6021 0.8242 1.0
C C17 4 0.3366 0.7098 0.9220 1.0
C C18 4 0.3767 0.7229 0.3360 1.0
C C19 4 0.3915 0.6700 0.3851 1.0
Cl Cl20 4 0.0246 0.5447 0.6823 1.0
Cl Cl21 4 0.1811 0.1434 0.7116 1.0
Cl Cl22 4 0.3559 0.7241 0.4829 1.0
Cl Cl23 4 0.4789 0.0483 0.8997 1.0
O O24 4 0.0084 0.0913 0.9243 1.0
O O25 4 0.2109 0.0775 0.4466 1.0
O O26 4 0.2727 0.5705 0.1250 1.0
O O27 4 0.4319 0.6015 0.3013 1.0
O O28 4 0.4387 0.7413 0.2137 1.0
]
|
[0.31,0.31,0.29,0.334,0.313,0.316,0.398,0.311,0.879,0.64,0.283,0.427,0.639,0.365,0.144,0.432,0.514,0.155,0.485,0.467,1.0,0.843,0.777,0.506,0.476,0.452,0.348,0.328,0.321,0.303,0.293,0.286,0.284,0.249,0.232,0.215,0.211,0.205,0.203,0.203]
|
COD
|
2204504
|
C25H20N2O2Zn
|
data_[Zn4H80C100N8O8]
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 [Cmc2_1]
_cell_length_a [30.6010]
_cell_length_b [8.4526]
_cell_length_c [7.7465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ZnH20C25(NO)2]
_chemical_formula_sum '[Zn4 H80 C100 N8 O8]'
_cell_volume [2003.6943]
_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 0.0000 0.4268 0.8865 1.0
H H1 8 0.0416 0.2039 0.2580 1.0
H H2 8 0.0652 0.2210 0.4364 1.0
H H3 8 0.0888 0.0333 0.9813 1.0
H H4 8 0.1004 0.3934 0.2350 1.0
H H5 8 0.1502 0.4602 0.0575 1.0
H H6 8 0.1561 0.0131 0.3698 1.0
H H7 8 0.2163 0.4782 0.4387 1.0
H H8 8 0.2180 0.0640 0.6831 1.0
H H9 8 0.2496 0.2576 0.0021 1.0
H H10 4 0.0000 0.0996 0.4744 1.0
H H11 4 0.0000 0.2622 0.5708 1.0
C C12 8 0.0406 0.2576 0.3686 1.0
C C13 8 0.0787 0.2518 0.8706 1.0
C C14 8 0.0826 0.4732 0.2789 1.0
C C15 8 0.0999 0.3679 0.7722 1.0
C C16 8 0.1017 0.1082 0.9094 1.0
C C17 8 0.1418 0.0805 0.8423 1.0
C C18 8 0.1418 0.3366 0.6956 1.0
C C19 8 0.1625 0.1909 0.7309 1.0
C C20 8 0.1633 0.4433 0.5835 1.0
C C21 8 0.2029 0.4068 0.5130 1.0
C C22 8 0.2039 0.1586 0.6577 1.0
C C23 8 0.2233 0.2651 0.5504 1.0
C C24 4 0.0000 0.2133 0.4575 1.0
N N25 8 0.0451 0.4303 0.3394 1.0
O O26 8 0.0398 0.2683 0.9355 1.0
]
|
[0.286,0.128,0.175,0.538,0.416,0.437,0.538,0.698,0.683,0.405,0.416,0.255,0.175,0.593,0.198,0.577,0.405,0.372,0.822,0.348,1.0,0.635,0.452,0.395,0.378,0.374,0.36,0.349,0.322,0.302,0.286,0.237,0.196,0.175,0.174,0.163,0.154,0.143,0.14,0.138]
|
COD
|
2239131
|
C24H28CoN2O6
|
data_[Co4H112C96N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [20.6260]
_cell_length_b [8.9778]
_cell_length_c [13.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH28C24(NO3)2]
_chemical_formula_sum '[Co4 H112 C96 N8 O24]'
_cell_volume [2058.1533]
_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
[
Co Co0 4 0.0000 0.4548 0.7500 1.0
H H1 8 0.0171 0.1883 0.3492 1.0
H H2 8 0.0245 0.2117 0.0872 1.0
H H3 8 0.0577 0.4060 0.5232 1.0
H H4 8 0.0799 0.0063 0.5656 1.0
H H5 8 0.1004 0.3685 0.0292 1.0
H H6 8 0.1110 0.2016 0.3344 1.0
H H7 8 0.1167 0.2868 0.5327 1.0
H H8 8 0.1463 0.3256 0.9758 1.0
H H9 8 0.1657 0.7306 0.8014 1.0
H H10 8 0.1786 0.5551 0.2142 1.0
H H11 8 0.1874 0.4834 0.4064 1.0
H H12 8 0.1962 0.0922 0.1030 1.0
H H13 8 0.2045 0.3525 0.4932 1.0
H H14 8 0.2131 0.1861 0.8961 1.0
C C15 8 0.0001 0.2624 0.3806 1.0
C C16 8 0.0602 0.1928 0.6947 1.0
C C17 8 0.0723 0.3538 0.4778 1.0
C C18 8 0.1265 0.2931 0.3160 1.0
C C19 8 0.1300 0.0239 0.6391 1.0
C C20 8 0.1347 0.1115 0.7265 1.0
C C21 8 0.1386 0.5955 0.5157 1.0
C C22 8 0.1623 0.4022 0.4190 1.0
C C23 8 0.1997 0.0363 0.1622 1.0
C C24 8 0.2099 0.1300 0.8372 1.0
C C25 8 0.2192 0.5671 0.6370 1.0
C C26 8 0.2251 0.4850 0.7278 1.0
N N27 8 0.1012 0.4643 0.4320 1.0
O O28 8 0.0075 0.1403 0.8812 1.0
O O29 8 0.0566 0.3638 0.2127 1.0
O O30 8 0.0754 0.3187 0.7483 1.0
]
|
[0.498,0.678,0.177,0.327,0.792,0.374,0.585,0.73,0.13,0.865,0.618,0.915,0.199,0.348,0.421,0.859,0.303,0.49,0.194,0.935,1.0,0.685,0.68,0.518,0.492,0.405,0.4,0.388,0.361,0.259,0.255,0.254,0.239,0.227,0.224,0.195,0.191,0.177,0.156,0.152]
|
COD
|
2225105
|
C29H18Cl2N5
|
data_[H72C116N20Cl8]
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 [7.0795]
_cell_length_b [18.7040]
_cell_length_c [19.2900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C29N5Cl2]
_chemical_formula_sum '[H72 C116 N20 Cl8]'
_cell_volume [2453.4990]
_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 0.0092 0.5524 0.6706 1.0
H H1 4 0.0295 0.6853 0.6039 1.0
H H2 4 0.0473 0.1216 0.1425 1.0
H H3 4 0.0980 0.0609 0.2008 1.0
H H4 4 0.1063 0.7166 0.3158 1.0
H H5 4 0.1336 0.1775 0.8558 1.0
H H6 4 0.1905 0.2022 0.9366 1.0
H H7 4 0.2016 0.6577 0.4446 1.0
H H8 4 0.2101 0.5004 0.1249 1.0
H H9 4 0.2147 0.1533 0.4782 1.0
H H10 4 0.2488 0.0685 0.3990 1.0
H H11 4 0.2524 0.5851 0.0465 1.0
H H12 4 0.2549 0.5179 0.2751 1.0
H H13 4 0.2775 0.1113 0.0289 1.0
H H14 4 0.3719 0.6878 0.5601 1.0
H H15 4 0.4115 0.0169 0.1207 1.0
H H16 4 0.4726 0.6012 0.6485 1.0
H H17 4 0.4822 0.5632 0.2216 1.0
C C18 4 0.0080 0.5827 0.3362 1.0
C C19 4 0.0633 0.0404 0.8760 1.0
C C20 4 0.1047 0.1720 0.9012 1.0
C C21 4 0.1354 0.0954 0.9252 1.0
C C22 4 0.1582 0.6124 0.3018 1.0
C C23 4 0.1816 0.6856 0.2968 1.0
C C24 4 0.1844 0.2137 0.5977 1.0
C C25 4 0.1880 0.1217 0.6837 1.0
C C26 4 0.1901 0.1394 0.6126 1.0
C C27 4 0.2016 0.5500 0.4616 1.0
C C28 4 0.2088 0.0871 0.5621 1.0
C C29 4 0.2196 0.0135 0.5797 1.0
C C30 4 0.2211 0.1054 0.4918 1.0
C C31 4 0.2331 0.0760 0.9942 1.0
C C32 4 0.2421 0.0547 0.4445 1.0
C C33 4 0.2429 0.6223 0.4794 1.0
C C34 4 0.2432 0.5374 0.0325 1.0
C C35 4 0.2543 0.5192 0.9625 1.0
C C36 4 0.2679 0.0038 0.0140 1.0
C C37 4 0.2708 0.5671 0.2727 1.0
C C38 4 0.2780 0.5721 0.9130 1.0
C C39 4 0.2810 0.5521 0.8426 1.0
C C40 4 0.3033 0.6452 0.9326 1.0
C C41 4 0.3160 0.7128 0.2636 1.0
C C42 4 0.3438 0.6400 0.5483 1.0
C C43 4 0.3694 0.5175 0.5850 1.0
C C44 4 0.4060 0.5878 0.6016 1.0
C C45 4 0.4064 0.5941 0.2405 1.0
C C46 4 0.4300 0.6668 0.2361 1.0
N N47 4 0.0939 0.5285 0.3931 1.0
N N48 4 0.1794 0.2260 0.0876 1.0
N N49 4 0.1884 0.1079 0.7417 1.0
N N50 4 0.2809 0.5335 0.7859 1.0
N N51 4 0.3248 0.7037 0.9509 1.0
Cl Cl52 4 0.3412 0.6960 0.7590 1.0
Cl Cl53 4 0.3969 0.1994 0.3041 1.0
]
|
[0.3,0.323,0.3,0.3,0.318,0.295,0.149,0.302,0.19,0.31,0.211,0.399,0.3,0.281,0.472,0.313,0.211,0.518,0.291,0.393,1.0,0.493,0.471,0.324,0.315,0.307,0.293,0.28,0.261,0.254,0.254,0.25,0.232,0.21,0.204,0.202,0.199,0.19,0.169,0.163]
|
COD
|
2233288
|
C22H18F2O3
|
data_[H72C88O12F8]
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 [P2_12_12_1]
_cell_length_a [8.5197]
_cell_length_b [9.5225]
_cell_length_c [22.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C22O3F2]
_chemical_formula_sum '[H72 C88 O12 F8]'
_cell_volume [1855.4978]
_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 0.0111 0.5650 0.7099 1.0
H H1 4 0.0305 0.6246 0.2090 0.338
H H2 4 0.0502 0.6354 0.1956 0.662
H H3 4 0.0524 0.9238 0.0616 1.0
H H4 4 0.0574 0.7783 0.5667 1.0
H H5 4 0.0974 0.6644 0.8948 1.0
H H6 4 0.0987 0.8803 0.3951 1.0
H H7 4 0.1063 0.5843 0.8046 1.0
H H8 4 0.1109 0.1046 0.9971 1.0
H H9 4 0.1269 0.4888 0.1943 0.338
H H10 4 0.1533 0.8653 0.9430 1.0
H H11 4 0.1572 0.6995 0.3307 1.0
H H12 4 0.1595 0.3545 0.6515 0.338
H H13 4 0.1759 0.2781 0.6507 0.662
H H14 4 0.1850 0.2032 0.4269 1.0
H H15 4 0.1875 0.8130 0.1766 0.662
H H16 4 0.1876 0.2080 0.2343 1.0
H H17 4 0.1894 0.5948 0.2413 0.338
H H18 4 0.1920 0.5333 0.1868 0.662
H H19 4 0.1955 0.0949 0.4784 1.0
H H20 4 0.2102 0.2809 0.7181 0.662
H H21 4 0.2183 0.8127 0.6396 1.0
H H22 4 0.2259 0.7743 0.1595 0.338
C C23 4 0.0081 0.8612 0.5555 1.0
C C24 4 0.0110 0.4665 0.9040 1.0
C C25 4 0.0119 0.2604 0.0446 1.0
C C26 4 0.0212 0.5260 0.7970 1.0
C C27 4 0.0221 0.0153 0.0702 1.0
C C28 4 0.0345 0.0148 0.7597 1.0
C C29 4 0.0447 0.3755 0.0019 1.0
C C30 4 0.0473 0.9518 0.6572 1.0
C C31 4 0.0571 0.1236 0.0316 1.0
C C32 4 0.0582 0.5438 0.3782 1.0
C C33 4 0.0684 0.7888 0.4038 1.0
C C34 4 0.0859 0.5911 0.9213 1.0
C C35 4 0.1035 0.6805 0.3652 1.0
C C36 4 0.1231 0.4972 0.0185 1.0
C C37 4 0.1341 0.5860 0.2049 0.338
C C38 4 0.1428 0.6052 0.9777 1.0
C C39 4 0.1430 0.6182 0.1721 0.662
C C40 4 0.1600 0.9267 0.7693 1.0
C C41 4 0.1719 0.8640 0.6696 1.0
C C42 4 0.1921 0.5144 0.0779 1.0
C C43 4 0.2285 0.8514 0.7261 1.0
C C44 4 0.2310 0.6740 0.1527 0.338
C C45 4 0.2433 0.7258 0.1799 0.662
C C46 4 0.2492 0.1694 0.4584 1.0
O O47 4 0.1537 0.6375 0.1002 0.338
O O48 4 0.0943 0.5935 0.1127 0.662
O O49 4 0.1957 0.5468 0.5956 1.0
O O50 4 0.2205 0.7197 0.9980 1.0
F F51 4 0.0906 0.4420 0.3406 1.0
F F52 4 0.2161 0.9152 0.8249 1.0
]
|
[0.258,0.268,0.211,0.254,0.173,0.266,0.294,0.177,0.312,0.365,0.336,0.236,0.232,0.53,0.335,0.161,0.286,0.577,0.241,0.155,1.0,0.882,0.65,0.612,0.465,0.464,0.335,0.32,0.256,0.236,0.236,0.224,0.22,0.213,0.211,0.203,0.191,0.181,0.177,0.172]
|
COD
|
2216907
|
C16H16Mo6N10O19
|
data_[Mo12H32C32N20O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4338]
_cell_length_b [13.7437]
_cell_length_c [13.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo6H16C16N10O19]
_chemical_formula_sum '[Mo12 H32 C32 N20 O38]'
_cell_volume [1531.1791]
_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
[
Mo Mo0 4 0.2577 0.0415 0.3238 1.0
Mo Mo1 4 0.3880 0.6272 0.0399 1.0
Mo Mo2 4 0.4583 0.1027 0.6188 1.0
H H3 4 0.0531 0.1402 0.0068 1.0
H H4 4 0.0787 0.6596 0.7013 1.0
H H5 4 0.0843 0.0166 0.6236 1.0
H H6 4 0.1166 0.2242 0.6327 1.0
H H7 4 0.2345 0.6324 0.3669 1.0
H H8 4 0.3323 0.1827 0.9624 1.0
H H9 4 0.3665 0.5911 0.5694 1.0
H H10 4 0.4170 0.0711 0.1202 1.0
C C11 4 0.0223 0.2019 0.9714 1.0
C C12 4 0.0565 0.7135 0.6505 1.0
C C13 4 0.0586 0.2169 0.5462 1.0
C C14 4 0.0675 0.6211 0.1250 1.0
C C15 4 0.2041 0.5045 0.3007 1.0
C C16 4 0.3095 0.1171 0.9422 1.0
C C17 4 0.3321 0.5447 0.5069 1.0
C C18 4 0.3621 0.0509 0.0372 1.0
N N19 4 0.0123 0.1291 0.4968 1.0
N N20 4 0.1064 0.6964 0.2039 1.0
N N21 4 0.1145 0.5305 0.1761 1.0
N N22 4 0.2261 0.0908 0.8208 1.0
N N23 4 0.2531 0.5719 0.3872 1.0
O O24 4 0.0810 0.0682 0.1952 1.0
O O25 4 0.2127 0.5683 0.8902 1.0
O O26 4 0.2717 0.1175 0.4514 1.0
O O27 4 0.3042 0.7189 0.0664 1.0
O O28 4 0.3362 0.5520 0.7626 1.0
O O29 4 0.3756 0.5184 0.1281 1.0
O O30 4 0.3943 0.1342 0.3211 1.0
O O31 4 0.4276 0.1778 0.7019 1.0
O O32 4 0.4410 0.6862 0.9377 1.0
O O33 2 0.5000 0.0000 0.5000 1.0
]
|
[0.304,0.549,0.121,0.433,0.237,0.348,0.472,0.411,0.184,0.627,0.151,0.116,0.305,0.633,0.703,0.35,0.243,0.412,0.272,0.853,1.0,0.275,0.262,0.196,0.196,0.187,0.182,0.176,0.164,0.163,0.156,0.154,0.149,0.148,0.138,0.137,0.122,0.116,0.116,0.113]
|
COD
|
2014175
|
C8H12N22Ni
|
data_[Ni2H24C16N44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [9.5785]
_cell_length_b [9.5785]
_cell_length_c [9.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [NiH12(C4N11)2]
_chemical_formula_sum '[Ni2 H24 C16 N44]'
_cell_volume [891.1450]
_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
[
Ni Ni0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0347 0.2028 0.9400 1.0
H H2 8 0.0850 0.3506 0.9883 1.0
H H3 8 0.0891 0.3113 0.8317 1.0
C C4 8 0.0386 0.3001 0.9164 1.0
C C5 8 0.0741 0.2135 0.3123 1.0
N N6 8 0.0351 0.1108 0.2200 1.0
N N7 8 0.0786 0.1954 0.4505 1.0
N N8 8 0.1030 0.6461 0.8996 1.0
N N9 8 0.1165 0.3415 0.2766 1.0
N N10 8 0.1249 0.3137 0.5047 1.0
N N11 4 0.0000 0.0000 0.2899 1.0
]
|
[0.327,0.252,0.411,0.58,0.343,0.468,0.228,0.538,0.144,0.679,0.533,0.206,0.145,0.177,0.438,0.601,0.443,0.654,0.308,0.323,1.0,0.333,0.261,0.222,0.178,0.176,0.16,0.155,0.152,0.132,0.132,0.13,0.119,0.11,0.099,0.093,0.087,0.079,0.071,0.071]
|
COD
|
2242840
|
C15H16F6NOP
|
data_[P2H32C30N2O2F12]
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 [P2_1]
_cell_length_a [6.4320]
_cell_length_b [9.3645]
_cell_length_c [13.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PH16C15NOF6]
_chemical_formula_sum '[P2 H32 C30 N2 O2 F12]'
_cell_volume [802.0637]
_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 0.2586 0.3399 0.3432 1.0
H H1 2 0.0367 0.0131 0.3844 1.0
H H2 2 0.0885 0.0764 0.0937 1.0
H H3 2 0.1122 0.1769 0.8833 1.0
H H4 2 0.1241 0.1099 0.6164 1.0
H H5 2 0.2016 0.9199 0.8290 1.0
H H6 2 0.2061 0.6728 0.4675 1.0
H H7 2 0.2142 0.8250 0.5162 1.0
H H8 2 0.2204 0.6270 0.0182 1.0
H H9 2 0.2377 0.7349 0.2049 1.0
H H10 2 0.2570 0.8396 0.9321 1.0
H H11 2 0.2861 0.5720 0.7085 1.0
H H12 2 0.3048 0.8012 0.4189 1.0
H H13 2 0.3690 0.0098 0.1986 1.0
H H14 2 0.3710 0.7971 0.8450 1.0
H H15 2 0.4246 0.2281 0.9958 1.0
H H16 2 0.4506 0.1594 0.7112 1.0
C C17 2 0.0127 0.5051 0.9244 1.0
C C18 2 0.0260 0.8690 0.1169 1.0
C C19 2 0.0636 0.4417 0.6354 1.0
C C20 2 0.1323 0.2680 0.9109 1.0
C C21 2 0.1581 0.2036 0.6360 1.0
C C22 2 0.1961 0.7735 0.4540 1.0
C C23 2 0.1982 0.5355 0.9917 1.0
C C24 2 0.2243 0.8294 0.1835 1.0
C C25 2 0.2560 0.4771 0.6910 1.0
C C26 2 0.3132 0.8750 0.8767 1.0
C C27 2 0.3206 0.2978 0.9786 1.0
C C28 2 0.3506 0.4329 0.0200 1.0
C C29 2 0.3534 0.2330 0.6923 1.0
C C30 2 0.3863 0.9140 0.2164 1.0
C C31 2 0.4093 0.3729 0.7220 1.0
N N32 2 0.0136 0.3063 0.6082 1.0
O O33 2 0.4755 0.9760 0.9121 1.0
F F34 2 0.0275 0.2933 0.3408 0.614
F F35 2 0.0653 0.3884 0.3894 0.386
F F36 2 0.1091 0.2393 0.2711 0.386
F F37 2 0.1700 0.4820 0.2880 0.386
F F38 2 0.2000 0.4748 0.2746 0.614
F F39 2 0.2447 0.2695 0.2374 0.614
F F40 2 0.2790 0.4108 0.4467 0.614
F F41 2 0.2950 0.2182 0.4262 0.386
F F42 2 0.3465 0.1952 0.3966 0.614
F F43 2 0.4010 0.4410 0.4208 0.386
F F44 2 0.4488 0.2924 0.3018 0.386
F F45 2 0.4926 0.3863 0.3432 0.614
]
|
[0.266,0.266,0.222,0.188,0.188,0.307,0.498,0.186,0.237,0.214,0.214,0.325,0.325,0.482,0.223,0.223,0.39,0.181,0.181,0.39,1.0,0.975,0.328,0.307,0.3,0.258,0.125,0.123,0.114,0.1,0.096,0.091,0.089,0.087,0.081,0.08,0.076,0.076,0.076,0.075]
|
COD
|
2018972
|
C6H8MnN2O6
|
data_[Mn2H16C12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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-42_1m]
_cell_length_a [8.8324]
_cell_length_b [8.8324]
_cell_length_c [6.4406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [MnH8C6(NO3)2]
_chemical_formula_sum '[Mn2 H16 C12 N4 O12]'
_cell_volume [502.4395]
_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
[
Mn Mn0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0327 0.6317 0.3273 0.25
H H2 8 0.0378 0.2879 0.1833 0.25
H H3 8 0.0434 0.3939 0.7521 0.25
H H4 8 0.0637 0.0881 -0.0000 0.25
H H5 8 0.0698 0.6725 0.8230 0.25
H H6 8 0.0791 0.7361 0.0559 0.25
H H7 4 0.2047 0.7047 0.5494 1.0
C C8 8 0.0170 0.5850 0.1942 0.25
C C9 8 0.0270 0.5974 0.9132 0.25
C C10 8 0.0560 0.6302 0.0430 0.25
C C11 4 0.2225 0.2775 0.4850 1.0
C C12 2 0.0000 0.0000 0.0000 1.0
N N13 8 0.0133 0.4404 0.8694 0.25
N N14 8 0.0341 0.3763 0.1140 0.25
O O15 8 0.0030 0.0374 0.8329 0.5
O O16 8 0.1013 0.2234 0.5004 1.0
]
|
[0.223,0.337,0.383,0.223,0.22,0.22,0.454,0.586,0.111,0.189,0.556,0.372,0.597,0.517,0.517,0.389,0.389,0.764,0.575,0.294,1.0,0.786,0.688,0.561,0.4,0.394,0.363,0.356,0.329,0.23,0.227,0.21,0.169,0.167,0.167,0.154,0.153,0.143,0.134,0.132]
|
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