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
|
2211128
|
C2H16N11O17Pr
|
data_[Pr4H64C8N44O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [10.9310]
_cell_length_b [9.0710]
_cell_length_c [20.5710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrH16C2N11O17]
_chemical_formula_sum '[Pr4 H64 C8 N44 O68]'
_cell_volume [2032.6255]
_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
[
Pr Pr0 4 0.0000 0.3613 0.7500 1.0
H H1 8 0.1322 0.1570 0.0213 1.0
H H2 8 0.1413 0.3483 0.4944 1.0
H H3 8 0.1524 0.0502 0.9224 1.0
H H4 8 0.1540 0.4174 0.4296 1.0
H H5 8 0.2087 0.1045 0.0800 1.0
H H6 8 0.2160 0.2170 0.2186 1.0
H H7 8 0.2190 0.0677 0.2284 1.0
H H8 8 0.2421 0.0718 0.4164 1.0
C C9 8 0.2403 0.0007 0.0027 1.0
N N10 8 0.0256 0.2578 0.6067 1.0
N N11 8 0.0318 0.3709 0.1614 1.0
N N12 8 0.1754 0.4120 0.4707 1.0
N N13 8 0.1876 0.0989 0.0389 1.0
N N14 8 0.2079 0.0080 0.4399 1.0
N N15 4 0.0000 0.0229 0.7500 1.0
O O16 8 0.0299 0.2213 0.5489 1.0
O O17 8 0.0420 0.2753 0.1208 1.0
O O18 8 0.0646 0.4509 0.3404 1.0
O O19 8 0.0682 0.2291 0.8639 1.0
O O20 8 0.0953 0.0976 0.7395 1.0
O O21 8 0.1132 0.3233 0.6376 1.0
O O22 8 0.1135 0.3979 0.2061 1.0
O O23 8 0.2273 0.3610 0.7780 1.0
O O24 4 0.0000 0.1090 0.2500 1.0
]
|
[0.284,0.612,0.474,0.713,0.565,0.389,0.305,0.586,0.49,0.765,0.56,0.608,0.558,0.583,0.645,0.629,0.192,0.48,0.965,0.405,1.0,0.823,0.768,0.721,0.707,0.668,0.666,0.662,0.657,0.634,0.6,0.591,0.584,0.566,0.535,0.524,0.507,0.501,0.467,0.467]
|
COD
|
2243236
|
C26H18BrClN4S
|
data_[H72C104S4Br4N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.5735]
_cell_length_b [9.6860]
_cell_length_c [25.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C26SBrN4Cl]
_chemical_formula_sum '[H72 C104 S4 Br4 N16 Cl4]'
_cell_volume [2377.9405]
_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 0.0223 0.5046 0.1518 1.0
H H1 4 0.0305 0.0903 0.8394 0.839
H H2 4 0.0316 0.4976 0.4706 1.0
H H3 4 0.0352 0.2477 0.0223 1.0
H H4 4 0.0369 0.0818 0.8368 0.161
H H5 4 0.0492 0.2791 0.9628 1.0
H H6 4 0.0661 0.7321 0.2210 0.839
H H7 4 0.0717 0.2063 0.6889 1.0
H H8 4 0.0896 0.2306 0.8506 0.161
H H9 4 0.0985 0.2791 0.1573 1.0
H H10 4 0.1012 0.2342 0.8488 0.839
H H11 4 0.1135 0.6527 0.2232 0.161
H H12 4 0.1187 0.6534 0.0916 1.0
H H13 4 0.1213 0.0614 0.2147 0.161
H H14 4 0.1390 0.9253 0.7799 0.839
H H15 4 0.1623 0.4655 0.9392 1.0
H H16 4 0.1690 0.3250 0.5097 1.0
H H17 4 0.1748 0.1682 0.6086 1.0
H H18 4 0.1940 0.7022 0.2977 0.839
H H19 4 0.2263 0.1088 0.2058 0.839
H H20 4 0.2306 0.3398 0.7926 0.161
H H21 4 0.2335 0.8054 0.6018 1.0
H H22 4 0.2361 0.5032 0.3587 1.0
H H23 4 0.2442 0.9307 0.7904 0.161
C C24 4 0.0177 0.7670 0.5091 1.0
C C25 4 0.0199 0.0575 0.5768 1.0
C C26 4 0.0256 0.1551 0.6635 1.0
C C27 4 0.0865 0.1322 0.6152 1.0
C C28 4 0.0912 0.5168 0.4983 1.0
C C29 4 0.0915 0.0251 0.5276 1.0
C C30 4 0.0916 0.9009 0.5015 1.0
C C31 4 0.0917 0.4735 0.1293 1.0
C C32 4 0.0990 0.8550 0.2147 0.161
C C33 4 0.1028 0.6012 0.8271 1.0
C C34 4 0.1035 0.6424 0.5213 1.0
C C35 4 0.1130 0.5111 0.9131 1.0
C C36 4 0.1195 0.1365 0.8441 1.0
C C37 4 0.1247 0.8016 0.2331 0.839
C C38 4 0.1363 0.9214 0.2072 0.839
C C39 4 0.1372 0.3371 0.1323 1.0
C C40 4 0.1440 0.7370 0.2360 0.161
C C41 4 0.1460 0.9810 0.2318 0.161
C C42 4 0.1482 0.5620 0.0935 1.0
C C43 4 0.1747 0.5307 0.8652 1.0
C C44 4 0.1885 0.0817 0.8918 1.0
C C45 4 0.1988 0.9946 0.7685 0.839
C C46 4 0.2030 0.7836 0.2788 0.839
C C47 4 0.2043 0.6261 0.5618 1.0
C C48 4 0.2080 0.1161 0.7959 0.839
C C49 4 0.2140 0.1350 0.7970 0.161
C C50 4 0.2217 0.0258 0.2239 0.839
C C51 4 0.2273 0.0574 0.4633 1.0
C C52 4 0.2330 0.9850 0.2755 0.161
C C53 4 0.2376 0.2861 0.0993 1.0
C C54 4 0.2390 0.7420 0.2777 0.161
C C55 4 0.2497 0.4873 0.5602 1.0
S S56 4 0.1630 0.9104 0.9113 1.0
Br Br57 4 0.1835 0.6163 0.7594 1.0
N N58 4 0.1774 0.4225 0.5210 1.0
N N59 4 0.1775 0.1223 0.5038 1.0
N N60 4 0.1814 0.9244 0.4603 1.0
N N61 4 0.2295 0.8442 0.4198 1.0
Cl Cl62 4 0.0066 0.3470 0.3408 0.161
Cl Cl63 4 0.0446 0.9456 0.1490 0.839
]
|
[0.236,0.207,0.311,0.203,0.206,0.309,0.184,0.257,0.242,0.242,0.277,0.257,0.277,0.33,0.33,0.47,0.313,0.313,0.35,0.406,1.0,0.911,0.67,0.568,0.482,0.439,0.423,0.318,0.309,0.295,0.285,0.283,0.277,0.275,0.275,0.248,0.225,0.224,0.213,0.212]
|
COD
|
2201883
|
C21H24O2
|
data_[H192C168O16]
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 [9.0894]
_cell_length_b [25.8130]
_cell_length_c [15.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H24C21O2]
_chemical_formula_sum '[H192 C168 O16]'
_cell_volume [3557.0275]
_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 0.0232 0.2152 0.7831 1.0
H H1 8 0.0243 0.0109 0.2083 1.0
H H2 8 0.0260 0.0859 0.0430 1.0
H H3 8 0.0365 0.0348 0.7340 1.0
H H4 8 0.0478 0.5272 0.0779 1.0
H H5 8 0.0584 0.5746 0.9241 1.0
H H6 8 0.0679 0.0294 0.9295 1.0
H H7 8 0.0749 0.6542 0.8584 1.0
H H8 8 0.0753 0.6644 0.4002 1.0
H H9 8 0.0870 0.2486 0.9209 1.0
H H10 8 0.1125 0.7465 0.8674 1.0
H H11 8 0.1212 0.0950 0.3132 1.0
H H12 8 0.1225 0.1491 0.4406 1.0
H H13 8 0.1231 0.1755 0.8334 1.0
H H14 8 0.1314 0.5209 0.7686 1.0
H H15 8 0.1744 0.5432 0.1425 1.0
H H16 8 0.1898 0.2098 0.7580 1.0
H H17 8 0.2071 0.6003 0.3093 1.0
H H18 8 0.2124 0.5183 0.0511 1.0
H H19 8 0.2182 0.0731 0.3901 1.0
H H20 8 0.2284 0.6030 0.7170 1.0
H H21 8 0.2302 0.1607 0.6033 1.0
H H22 8 0.2386 0.6323 0.1421 1.0
H H23 8 0.2447 0.2123 0.0765 1.0
C C24 8 0.0003 0.5559 0.5778 1.0
C C25 8 0.0254 0.5899 0.5096 1.0
C C26 8 0.0457 0.5228 0.7318 1.0
C C27 8 0.0739 0.5604 0.6564 1.0
C C28 8 0.0997 0.6021 0.9551 1.0
C C29 8 0.1094 0.6501 0.9157 1.0
C C30 8 0.1202 0.2089 0.8056 1.0
C C31 8 0.1252 0.6297 0.5178 1.0
C C32 8 0.1458 0.5409 0.0817 1.0
C C33 8 0.1505 0.5943 0.0401 1.0
C C34 8 0.1514 0.1957 0.3344 1.0
C C35 8 0.1564 0.6664 0.4427 1.0
C C36 8 0.1592 0.2495 0.3730 1.0
C C37 8 0.1688 0.6921 0.9588 1.0
C C38 8 0.1758 0.5997 0.6647 1.0
C C39 8 0.1866 0.7434 0.9140 1.0
C C40 8 0.1986 0.1525 0.3952 1.0
C C41 8 0.2012 0.6343 0.5962 1.0
C C42 8 0.2065 0.6363 0.0842 1.0
C C43 8 0.2087 0.1003 0.3475 1.0
C C44 8 0.2164 0.6846 0.0449 1.0
O O45 8 0.1122 0.1878 0.2588 1.0
O O46 8 0.1614 0.7172 0.4783 1.0
]
|
[0.293,0.253,0.185,0.699,0.217,0.272,0.226,0.44,0.261,0.724,0.46,0.263,0.204,0.336,0.266,0.278,0.23,0.198,0.461,0.461,1.0,0.87,0.742,0.714,0.613,0.461,0.456,0.437,0.431,0.403,0.334,0.322,0.315,0.279,0.242,0.238,0.232,0.23,0.224,0.22]
|
COD
|
2202388
|
Br6H12N4Sc2
|
data_[Sc4H24Br12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2110]
_cell_length_b [10.1570]
_cell_length_c [11.3500]
_cell_angle_alpha [105.3900]
_cell_angle_beta [90.7600]
_cell_angle_gamma [109.8500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScH6Br3N2]
_chemical_formula_sum '[Sc4 H24 Br12 N8]'
_cell_volume [748.9542]
_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
[
Sc Sc0 2 0.1727 0.7979 0.1969 1.0
Sc Sc1 2 0.3187 0.2260 0.3042 1.0
H H2 2 0.0812 0.8347 0.4317 1.0
H H3 2 0.0930 0.7299 0.9506 1.0
H H4 2 0.1524 0.8879 0.9953 1.0
H H5 2 0.1576 0.7160 0.4066 1.0
H H6 2 0.2912 0.5659 0.1522 1.0
H H7 2 0.2917 0.6407 0.6644 1.0
H H8 2 0.2940 0.8666 0.4400 1.0
H H9 2 0.3022 0.8204 0.9785 1.0
H H10 2 0.3680 0.5513 0.5701 1.0
H H11 2 0.3734 0.5397 0.6949 1.0
H H12 2 0.4334 0.6717 0.1025 1.0
H H13 2 0.4524 0.6868 0.2335 1.0
Br Br14 2 0.0130 0.0118 0.7567 1.0
Br Br15 2 0.1258 0.4025 0.3454 1.0
Br Br16 2 0.1464 0.4232 0.8623 1.0
Br Br17 2 0.3361 0.2206 0.5337 1.0
Br Br18 2 0.3424 0.2290 0.0770 1.0
Br Br19 2 0.4885 0.9703 0.7415 1.0
N N20 2 0.1770 0.8049 0.3998 1.0
N N21 2 0.1814 0.8110 0.0005 1.0
N N22 2 0.3669 0.6596 0.1667 1.0
N N23 2 0.3842 0.6005 0.6494 1.0
]
|
[0.353,0.35,0.426,0.321,0.324,0.328,0.499,0.508,0.332,0.572,0.553,0.561,0.561,0.245,0.249,0.738,0.681,0.348,0.671,0.664,1.0,0.985,0.542,0.505,0.504,0.501,0.491,0.466,0.457,0.319,0.318,0.307,0.279,0.226,0.215,0.208,0.191,0.189,0.184,0.182]
|
COD
|
2103837
|
C10H16N2O4
|
data_[H64C40N8O16]
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 [9.6845]
_cell_length_b [8.8805]
_cell_length_c [12.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5NO2]
_chemical_formula_sum '[H64 C40 N8 O16]'
_cell_volume [1065.9824]
_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 0.0010 0.6122 0.6859 1.0
H H1 4 0.0254 0.7121 0.1657 1.0
H H2 4 0.0576 0.7396 0.8488 1.0
H H3 4 0.1238 0.0094 0.3516 1.0
H H4 4 0.1710 0.5570 0.5970 1.0
H H5 4 0.1942 0.5685 0.2970 1.0
H H6 4 0.1994 0.7327 0.5808 1.0
H H7 4 0.2357 0.5848 0.9348 1.0
H H8 4 0.2542 0.1178 0.9726 1.0
H H9 4 0.2742 0.6495 0.4043 1.0
H H10 4 0.2882 0.0723 0.2589 1.0
H H11 4 0.3541 0.1091 0.5634 1.0
H H12 4 0.3672 0.6312 0.2129 1.0
H H13 4 0.3972 0.6170 0.6768 0.57
H H14 4 0.4015 0.5149 0.8455 1.0
H H15 4 0.4456 0.7152 0.3194 1.0
H H16 4 0.4692 0.6050 0.6552 0.43
C C17 4 0.0718 0.6938 0.6953 1.0
C C18 4 0.1536 0.1722 0.5928 1.0
C C19 4 0.1912 0.6541 0.6351 1.0
C C20 4 0.1955 0.5710 0.8575 1.0
C C21 4 0.2371 0.6643 0.3266 1.0
C C22 4 0.2867 0.1872 0.5474 1.0
C C23 4 0.3115 0.5258 0.7950 1.0
C C24 4 0.3176 0.1999 0.9872 1.0
C C25 4 0.3564 0.7088 0.2673 1.0
C C26 4 0.4509 0.1990 0.9414 1.0
N N27 4 0.1298 0.7137 0.8123 1.0
N N28 4 0.3250 0.6430 0.7133 1.0
O O29 4 0.0744 0.2119 0.0898 1.0
O O30 4 0.1289 0.0482 0.6298 1.0
O O31 4 0.4601 0.7023 0.0336 1.0
O O32 4 0.4611 0.0903 0.8749 1.0
]
|
[0.499,0.481,0.429,0.575,0.568,0.299,0.372,0.304,0.54,0.412,0.405,0.571,0.474,0.363,0.762,0.372,0.537,0.775,0.681,0.414,1.0,0.977,0.73,0.625,0.59,0.576,0.561,0.495,0.479,0.463,0.431,0.428,0.407,0.407,0.381,0.373,0.361,0.352,0.348,0.339]
|
COD
|
2230660
|
C12H15N5S2Zn
|
data_[Zn4H60C48S8N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6674]
_cell_length_b [14.8062]
_cell_length_c [14.8389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH15C12S2N5]
_chemical_formula_sum '[Zn4 H60 C48 S8 N20]'
_cell_volume [1597.3043]
_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 0.0045 0.5735 0.7836 1.0
H H1 4 0.0117 0.2284 0.3675 1.0
H H2 4 0.0232 0.0004 0.9196 0.655
H H3 4 0.0320 0.5719 0.3702 0.345
H H4 4 0.0585 0.6451 0.3016 0.655
H H5 4 0.0780 0.6760 0.2673 0.345
H H6 4 0.1031 0.0986 0.9377 0.655
H H7 4 0.1032 0.2052 0.4753 1.0
H H8 4 0.1049 0.0565 0.9546 0.345
H H9 4 0.1915 0.6631 0.2417 0.655
H H10 4 0.2257 0.2172 0.4093 1.0
H H11 4 0.2263 0.0160 0.9849 0.655
H H12 4 0.2423 0.5959 0.4081 0.345
H H13 4 0.2445 0.1279 0.9400 0.345
H H14 4 0.2463 0.6792 0.9732 1.0
H H15 4 0.2500 0.6233 0.2582 0.345
H H16 4 0.2862 0.0703 0.8591 0.655
H H17 4 0.3063 0.0302 0.8394 0.345
H H18 4 0.3155 0.0338 0.9854 0.345
H H19 4 0.3339 0.5803 0.3921 0.655
H H20 4 0.3351 0.1142 0.5681 1.0
H H21 4 0.3677 0.5371 0.3026 0.655
H H22 4 0.4437 0.6469 0.1230 1.0
H H23 4 0.4890 0.0015 0.6697 1.0
C C24 4 0.0907 0.0970 0.3893 1.0
C C25 4 0.1095 0.1958 0.4124 1.0
C C26 4 0.1300 0.6164 0.2662 1.0
C C27 4 0.1315 0.0366 0.9293 0.655
C C28 4 0.1472 0.5678 0.3562 0.345
C C29 4 0.1998 0.0309 0.4608 1.0
C C30 4 0.2162 0.2395 0.6815 1.0
C C31 4 0.2163 0.0647 0.9393 0.345
C C32 4 0.2645 0.6192 0.9926 1.0
C C33 4 0.2741 0.5508 0.3318 0.655
C C34 4 0.2828 0.6300 0.6820 1.0
C C35 4 0.3179 0.0539 0.5496 1.0
C C36 4 0.3835 0.6007 0.0826 1.0
C C37 4 0.4092 0.5131 0.1099 1.0
S S38 4 0.3271 0.1744 0.1638 1.0
S S39 4 0.3896 0.6521 0.6074 1.0
N N40 4 0.0113 0.5641 0.1890 1.0
N N41 4 0.1340 0.1782 0.6923 1.0
N N42 4 0.1748 0.5555 0.9324 1.0
N N43 4 0.1940 0.0290 0.8480 1.0
N N44 4 0.2046 0.6140 0.7349 1.0
]
|
[0.263,0.294,0.361,0.239,0.221,0.147,0.261,0.14,0.133,0.425,0.479,0.324,0.276,0.318,0.281,0.433,0.546,0.511,0.35,0.147,1.0,0.481,0.443,0.435,0.339,0.285,0.271,0.257,0.222,0.215,0.212,0.198,0.179,0.163,0.153,0.146,0.145,0.128,0.127,0.126]
|
COD
|
2101553
|
C16H12ClF3N2O2S
|
data_[H48C64S4N8Cl4O8F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0144]
_cell_length_b [22.4675]
_cell_length_c [12.0544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16SN2ClO2F3]
_chemical_formula_sum '[H48 C64 S4 N8 Cl4 O8 F12]'
_cell_volume [1628.5217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0430 0.7375 0.2260 1.0
H H1 4 0.0780 0.0260 0.7770 1.0
H H2 4 0.1300 0.7112 0.8040 1.0
H H3 4 0.1420 0.7219 0.4550 1.0
H H4 4 0.1910 0.2142 0.5980 1.0
H H5 4 0.2310 0.1572 0.7680 1.0
H H6 4 0.2420 0.5828 0.7050 1.0
H H7 4 0.2870 0.2300 0.1600 1.0
H H8 4 0.2960 0.6381 0.5490 1.0
H H9 4 0.3020 0.7065 0.3630 1.0
H H10 4 0.3360 0.0237 0.9230 1.0
H H11 4 0.4560 0.1806 0.7290 1.0
C C12 4 0.0091 0.6160 0.4708 1.0
C C13 4 0.0230 0.1237 0.2278 1.0
C C14 4 0.0381 0.7468 0.8008 1.0
C C15 4 0.0416 0.6038 0.0774 1.0
C C16 4 0.0519 0.0477 0.8397 1.0
C C17 4 0.1090 0.6268 0.1794 1.0
C C18 4 0.1346 0.5821 0.6504 1.0
C C19 4 0.1483 0.7083 0.3784 1.0
C C20 4 0.1591 0.0742 0.4314 1.0
C C21 4 0.1692 0.6160 0.5564 1.0
C C22 4 0.1799 0.0813 0.0187 1.0
C C23 4 0.1988 0.2320 0.6698 1.0
C C24 4 0.2098 0.0469 0.9247 1.0
C C25 4 0.2220 0.0916 0.2379 1.0
C C26 4 0.2855 0.0677 0.3395 1.0
C C27 4 0.3183 0.1933 0.7539 1.0
S S28 4 0.3914 0.0847 0.1228 1.0
N N29 4 0.0364 0.6500 0.3737 1.0
N N30 4 0.1862 0.6088 0.9821 1.0
Cl Cl31 4 0.3650 0.2309 0.8813 1.0
O O32 4 0.1946 0.5667 0.9192 1.0
O O33 4 0.2902 0.6546 0.9712 1.0
F F34 4 0.2350 0.0537 0.5294 1.0
F F35 4 0.3099 0.6522 0.1891 1.0
F F36 4 0.4805 0.0387 0.3491 1.0
]
|
[0.501,0.451,0.453,0.24,0.306,0.377,0.329,0.43,0.397,0.342,0.169,0.503,0.369,0.446,0.164,0.312,0.202,0.383,0.622,0.375,1.0,0.927,0.483,0.413,0.322,0.319,0.303,0.293,0.287,0.284,0.283,0.262,0.249,0.238,0.237,0.233,0.219,0.212,0.211,0.209]
|
COD
|
2206233
|
C20H20N2O2S
|
data_[H40C40S2N4O4]
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 [9.7833]
_cell_length_b [9.9027]
_cell_length_c [10.2853]
_cell_angle_alpha [101.9570]
_cell_angle_beta [104.9510]
_cell_angle_gamma [101.5110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C20S(NO)2]
_chemical_formula_sum '[H40 C40 S2 N4 O4]'
_cell_volume [907.4610]
_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 0.0077 0.2882 0.0899 1.0
H H1 2 0.0277 0.4025 0.6317 1.0
H H2 2 0.0477 0.8733 0.3774 1.0
H H3 2 0.1074 0.4391 0.9765 1.0
H H4 2 0.1222 0.9423 0.0304 1.0
H H5 2 0.1296 0.8864 0.6756 1.0
H H6 2 0.1414 0.4973 0.7752 1.0
H H7 2 0.1461 0.0260 0.2628 1.0
H H8 2 0.1578 0.7665 0.7493 1.0
H H9 2 0.1879 0.2633 0.5998 1.0
H H10 2 0.2202 0.7837 0.6260 1.0
H H11 2 0.2557 0.5666 0.2583 1.0
H H12 2 0.2961 0.9742 0.5516 1.0
H H13 2 0.2994 0.1934 0.0356 1.0
H H14 2 0.3004 0.3508 0.7465 1.0
H H15 2 0.3005 0.2475 0.1904 1.0
H H16 2 0.3146 0.6913 0.1024 1.0
H H17 2 0.4061 0.1551 0.1562 1.0
H H18 2 0.4367 0.1578 0.4978 1.0
H H19 2 0.4524 0.8740 0.0480 1.0
C C20 2 0.0044 0.7448 0.0049 1.0
C C21 2 0.0364 0.8394 0.2829 1.0
C C22 2 0.0389 0.3007 0.7865 1.0
C C23 2 0.0550 0.3453 0.9266 1.0
C C24 2 0.0804 0.8818 0.0761 1.0
C C25 2 0.0959 0.9313 0.2145 1.0
C C26 2 0.1041 0.4011 0.7127 1.0
C C27 2 0.1988 0.8340 0.7055 1.0
C C28 2 0.2265 0.3574 0.6663 1.0
C C29 2 0.2441 0.4554 0.4626 1.0
C C30 2 0.3336 0.6248 0.3353 1.0
C C31 2 0.3452 0.5849 0.4542 1.0
C C32 2 0.3600 0.2272 0.1317 1.0
C C33 2 0.3742 0.0421 0.6216 1.0
C C34 2 0.3934 0.7582 0.1727 1.0
C C35 2 0.4063 0.0332 0.7583 1.0
C C36 2 0.4144 0.5774 0.6674 1.0
C C37 2 0.4242 0.7447 0.3086 1.0
C C38 2 0.4589 0.1526 0.5898 1.0
C C39 2 0.4760 0.8672 0.1396 1.0
S S40 2 0.4979 0.3869 0.1554 1.0
N N41 2 0.2948 0.4583 0.6018 1.0
N N42 2 0.4485 0.6532 0.5857 1.0
O O43 2 0.1406 0.3660 0.3744 1.0
O O44 2 0.3293 0.9300 0.8020 1.0
]
|
[0.276,0.341,0.259,0.254,0.283,0.295,0.166,0.245,0.476,0.308,0.209,0.239,0.21,0.63,0.216,0.206,0.223,0.208,0.484,0.108,1.0,0.855,0.668,0.439,0.3,0.226,0.226,0.203,0.193,0.186,0.181,0.16,0.154,0.152,0.151,0.145,0.144,0.142,0.134,0.127]
|
COD
|
2201252
|
As3Cr2Na3O12
|
data_[Na24Cr16As24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1880]
_cell_length_b [12.1880]
_cell_length_c [12.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Na3Cr2(AsO4)3]
_chemical_formula_sum '[Na24 Cr16 As24 O96]'
_cell_volume [1810.4950]
_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
[
Na Na0 24 0.0000 0.2500 0.1250 1.0
Cr Cr1 16 0.0000 0.0000 0.0000 1.0
As As2 24 0.0000 0.2500 0.3750 1.0
O O3 96 0.0382 0.0474 0.6519 1.0
]
|
[0.466,0.627,0.808,0.797,0.383,0.59,0.819,0.892,0.85,0.401,0.84,0.881,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.754,0.414,0.229,0.112,0.086,0.04,0.035,0.016,0.011,0.006,0.003,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2219974
|
C6H4F3N
|
data_[H16C24N4F12]
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_12_12_1]
_cell_length_a [3.8545]
_cell_length_b [6.3220]
_cell_length_c [24.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C6NF3]
_chemical_formula_sum '[H16 C24 N4 F12]'
_cell_volume [604.1352]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0078 0.7876 0.6652 1.0
H H1 4 0.0632 0.4647 0.0109 1.0
H H2 4 0.0811 0.7868 0.2000 1.0
H H3 4 0.1054 0.1769 0.4798 1.0
C C4 4 0.0624 0.7034 0.1206 1.0
C C5 4 0.1172 0.6606 0.6538 1.0
C C6 4 0.1376 0.6805 0.1744 1.0
C C7 4 0.1384 0.5551 0.0817 1.0
C C8 4 0.1996 0.6243 0.6006 1.0
C C9 4 0.2017 0.5037 0.6892 1.0
N N10 4 0.0726 0.5886 0.0270 1.0
F F11 4 0.1028 0.3818 0.3959 1.0
F F12 4 0.1172 0.7746 0.5636 1.0
F F13 4 0.1217 0.5306 0.7425 1.0
]
|
[0.259,0.41,0.41,0.316,0.478,0.868,0.549,0.549,0.268,0.838,0.73,0.73,0.554,0.626,0.626,0.554,0.62,0.525,0.991,0.55,1.0,0.759,0.751,0.658,0.297,0.272,0.219,0.215,0.212,0.19,0.171,0.171,0.17,0.169,0.168,0.166,0.108,0.097,0.084,0.066]
|
COD
|
4311660
|
BeD4Li2
|
data_[Li16Be8H32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0623]
_cell_length_b [8.3378]
_cell_length_c [8.3465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2BeH4]
_chemical_formula_sum '[Li16 Be8 H32]'
_cell_volume [490.5179]
_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
[
Li Li0 4 0.1219 0.2136 0.4176 1.0
Li Li1 4 0.1539 0.5776 0.4077 1.0
Li Li2 4 0.3121 0.5777 0.0595 1.0
Li Li3 4 0.4128 0.5737 0.7073 1.0
Be Be4 4 0.0348 0.5681 0.7982 1.0
Be Be5 4 0.4859 0.2090 0.0630 1.0
H H6 4 0.0018 0.2137 0.6197 1.0
H H7 4 0.0286 0.5947 0.6329 1.0
H H8 4 0.0970 0.5585 0.1689 1.0
H H9 4 0.2122 0.0046 0.3508 1.0
H H10 4 0.3326 0.1255 0.9808 1.0
H H11 4 0.3568 0.7002 0.5344 1.0
H H12 4 0.4379 0.1277 0.5920 1.0
H H13 4 0.4579 0.6331 0.2898 1.0
]
|
[0.358,0.281,0.634,0.412,0.385,0.748,0.877,0.433,0.337,0.395,0.746,0.914,0.268,0.645,0.8,0.627,0.513,0.493,0.853,0.608,1.0,0.492,0.415,0.395,0.35,0.326,0.31,0.303,0.286,0.278,0.258,0.257,0.257,0.253,0.251,0.216,0.203,0.195,0.189,0.184]
|
COD
|
2235942
|
C12H36Cl2N4NiO4
|
data_[Ni4H144C48N16Cl8O16]
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_12_12_1]
_cell_length_a [9.7309]
_cell_length_b [14.0994]
_cell_length_c [14.6000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiH36C12N4(ClO2)2]
_chemical_formula_sum '[Ni4 H144 C48 N16 Cl8 O16]'
_cell_volume [2003.1178]
_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 0.2495 0.1177 0.7198 1.0
H H1 4 0.0044 0.9669 0.0560 1.0
H H2 4 0.0150 0.9846 0.4345 1.0
H H3 4 0.0235 0.6940 0.9273 1.0
H H4 4 0.0380 0.2144 0.9590 1.0
H H5 4 0.0482 0.5702 0.3178 1.0
H H6 4 0.0496 0.7167 0.7336 1.0
H H7 4 0.0529 0.8040 0.8034 1.0
H H8 4 0.0581 0.4792 0.2528 1.0
H H9 4 0.0595 0.3182 0.3185 1.0
H H10 4 0.0640 0.6708 0.5224 1.0
H H11 4 0.0642 0.5519 0.7906 1.0
H H12 4 0.0678 0.3032 0.4270 1.0
H H13 4 0.0690 0.4260 0.0375 1.0
H H14 4 0.0693 0.4230 0.6456 1.0
H H15 4 0.0750 0.8587 0.3517 1.0
H H16 4 0.0812 0.1913 0.1529 1.0
H H17 4 0.0890 0.9079 0.6007 1.0
H H18 4 0.0900 0.0930 0.8654 1.0
H H19 4 0.0904 0.5316 0.8971 1.0
H H20 4 0.1020 0.9251 0.7089 1.0
H H21 4 0.1057 0.6919 0.1886 1.0
H H22 4 0.1100 0.6791 0.0795 1.0
H H23 4 0.1340 0.0632 0.5797 1.0
H H24 4 0.1473 0.4528 0.4045 1.0
H H25 4 0.1510 0.0386 0.2623 1.0
H H26 4 0.1546 0.2844 0.5776 1.0
H H27 4 0.1590 0.7877 0.3480 1.0
H H28 4 0.1620 0.2763 0.7618 1.0
H H29 4 0.1620 0.8325 0.0685 1.0
H H30 4 0.1665 0.6825 0.8747 1.0
H H31 4 0.1700 0.0234 0.8553 1.0
H H32 4 0.1774 0.0585 0.0802 1.0
H H33 4 0.2055 0.4337 0.7061 1.0
H H34 4 0.2084 0.1968 0.2221 1.0
H H35 4 0.2130 0.4466 0.5973 1.0
H H36 4 0.2308 0.2182 0.1155 1.0
C C37 4 0.0121 0.5054 0.3078 1.0
C C38 4 0.0144 0.7399 0.7932 1.0
C C39 4 0.0207 0.3390 0.3778 1.0
C C40 4 0.0357 0.5697 0.8534 1.0
C C41 4 0.0486 0.4441 0.3904 1.0
C C42 4 0.0659 0.6743 0.8686 1.0
C C43 4 0.1377 0.9449 0.6483 1.0
C C44 4 0.1507 0.7140 0.1317 1.0
C C45 4 0.1686 0.4118 0.6474 1.0
C C46 4 0.1799 0.1797 0.1599 1.0
C C47 4 0.1970 0.3057 0.6365 1.0
C C48 4 0.2099 0.0751 0.1432 1.0
N N49 4 0.1114 0.0473 0.6346 1.0
N N50 4 0.1272 0.8168 0.1201 1.0
N N51 4 0.1372 0.2472 0.7122 1.0
N N52 4 0.1386 0.0113 0.2101 1.0
Cl Cl53 4 0.2061 0.1026 0.4255 1.0
Cl Cl54 4 0.2193 0.3367 0.9304 1.0
O O55 4 0.0066 0.6729 0.5540 1.0
O O56 4 0.0336 0.4414 0.0829 1.0
O O57 4 0.1206 0.8200 0.3187 1.0
O O58 4 0.1331 0.0615 0.8304 1.0
]
|
[0.321,0.321,0.289,0.515,0.515,0.412,0.348,0.271,0.717,0.714,0.645,0.14,0.474,0.554,0.554,0.503,0.472,0.635,0.367,0.572,1.0,0.977,0.674,0.628,0.61,0.54,0.479,0.47,0.457,0.447,0.405,0.345,0.345,0.335,0.328,0.314,0.311,0.299,0.293,0.277]
|
COD
|
2010862
|
C18H24O3S
|
data_[H96C72S4O12]
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_12_12_1]
_cell_length_a [6.2690]
_cell_length_b [8.7600]
_cell_length_c [32.0900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H24C18SO3]
_chemical_formula_sum '[H96 C72 S4 O12]'
_cell_volume [1762.2686]
_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 0.0001 0.4973 0.2096 1.0
H H1 4 0.0054 0.5848 0.4940 1.0
H H2 4 0.0061 0.2479 0.9474 1.0
H H3 4 0.0316 0.3830 0.6396 1.0
H H4 4 0.0390 0.9193 0.9062 1.0
H H5 4 0.0391 0.5577 0.2549 1.0
H H6 4 0.0637 0.1895 0.7904 1.0
H H7 4 0.0846 0.6550 0.8095 1.0
H H8 4 0.1003 0.5586 0.0193 1.0
H H9 4 0.1067 0.3853 0.0762 1.0
H H10 4 0.1125 0.5323 0.9398 1.0
H H11 4 0.1174 0.2494 0.3992 1.0
H H12 4 0.1331 0.1577 0.1513 1.0
H H13 4 0.1332 0.7018 0.9549 1.0
H H14 4 0.1354 0.1593 0.8365 1.0
H H15 4 0.1404 0.4187 0.3841 1.0
H H16 4 0.1760 0.2841 0.3526 1.0
H H17 4 0.1804 0.7411 0.4071 1.0
H H18 4 0.1846 0.3456 0.6023 1.0
H H19 4 0.1910 0.2812 0.1848 1.0
H H20 4 0.2100 0.9040 0.7505 1.0
H H21 4 0.2100 0.0808 0.6267 1.0
H H22 4 0.2396 0.6958 0.6383 1.0
H H23 4 0.2458 0.2881 0.8103 1.0
C C24 4 0.0074 0.0863 0.2737 1.0
C C25 4 0.0203 0.8947 0.4409 1.0
C C26 4 0.0236 0.9943 0.4744 1.0
C C27 4 0.0286 0.3491 0.6115 1.0
C C28 4 0.0500 0.6326 0.9381 1.0
C C29 4 0.0519 0.8497 0.6690 1.0
C C30 4 0.0546 0.1125 0.6830 1.0
C C31 4 0.0633 0.0814 0.6358 1.0
C C32 4 0.0656 0.6879 0.8924 1.0
C C33 4 0.1144 0.2384 0.8169 1.0
C C34 4 0.1197 0.0870 0.9890 1.0
C C35 4 0.1305 0.1843 0.9542 1.0
C C36 4 0.1505 0.6966 0.2112 1.0
C C37 4 0.1911 0.8070 0.4311 1.0
C C38 4 0.1978 0.3125 0.3811 1.0
C C39 4 0.2029 0.0038 0.4991 1.0
C C40 4 0.2203 0.2157 0.6986 1.0
C C41 4 0.2395 0.2271 0.1602 1.0
S S42 4 0.2214 0.1269 0.5424 1.0
O O43 4 0.0234 0.4307 0.8664 1.0
O O44 4 0.0821 0.9629 0.7006 1.0
O O45 4 0.2094 0.1503 0.2719 1.0
]
|
[0.368,0.943,0.436,0.747,0.869,0.402,0.292,0.475,0.917,0.267,0.536,0.353,0.389,0.901,0.268,0.421,0.523,0.636,0.531,0.679,1.0,0.934,0.934,0.908,0.803,0.803,0.776,0.684,0.329,0.329,0.329,0.289,0.289,0.289,0.276,0.276,0.276,0.263,0.263,0.25]
|
COD
|
2215460
|
C13H22BrN
|
data_[H88C52Br4N4]
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 [8.9240]
_cell_length_b [9.0460]
_cell_length_c [18.4024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C13BrN]
_chemical_formula_sum '[H88 C52 Br4 N4]'
_cell_volume [1377.4030]
_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 0.0149 0.1078 0.9437 1.0
H H1 4 0.0332 0.0103 0.6889 1.0
H H2 4 0.0352 0.0879 0.6132 1.0
H H3 4 0.0799 0.1778 0.6913 1.0
H H4 4 0.1030 0.2415 0.8606 1.0
H H5 4 0.1247 0.1503 0.0770 1.0
H H6 4 0.1622 0.5470 0.3116 1.0
H H7 4 0.1910 0.6542 0.4425 1.0
H H8 4 0.2217 0.6800 0.1773 1.0
H H9 4 0.2239 0.6025 0.1016 1.0
H H10 4 0.2739 0.6714 0.3000 1.0
H H11 4 0.2994 0.0804 0.4105 1.0
H H12 4 0.3004 0.7196 0.9310 1.0
H H13 4 0.3382 0.1344 0.8005 1.0
H H14 4 0.3459 0.2488 0.1880 1.0
H H15 4 0.3639 0.6807 0.5060 1.0
H H16 4 0.3713 0.0237 0.9296 1.0
H H17 4 0.3863 0.6318 0.1724 1.0
H H18 4 0.4073 0.0339 0.5432 1.0
H H19 4 0.4566 0.0130 0.7932 1.0
H H20 4 0.4593 0.1295 0.6762 1.0
H H21 4 0.4809 0.6027 0.4181 1.0
C C22 4 0.0866 0.0830 0.6692 1.0
C C23 4 0.0942 0.1797 0.9639 1.0
C C24 4 0.1466 0.2404 0.4142 1.0
C C25 4 0.1591 0.2061 0.0437 1.0
C C26 4 0.2635 0.1338 0.4440 1.0
C C27 4 0.2734 0.5733 0.3212 1.0
C C28 4 0.2743 0.6065 0.1577 1.0
C C29 4 0.2755 0.1843 0.5747 1.0
C C30 4 0.2998 0.6825 0.4509 1.0
C C31 4 0.3280 0.1059 0.5235 1.0
C C32 4 0.3435 0.0365 0.7801 1.0
C C33 4 0.3473 0.1586 0.6616 1.0
C C34 4 0.3701 0.5749 0.4086 1.0
Br Br35 4 0.2266 0.0001 0.2415 1.0
N N36 4 0.2606 0.0410 0.6914 1.0
]
|
[0.238,0.247,0.313,0.29,0.268,0.363,0.386,0.396,0.344,0.218,0.484,0.263,0.222,0.342,0.495,0.319,0.371,0.459,0.36,0.325,1.0,0.681,0.601,0.334,0.317,0.289,0.259,0.259,0.257,0.253,0.251,0.243,0.23,0.225,0.213,0.212,0.196,0.188,0.184,0.181]
|
COD
|
2220149
|
C6H4N4O3Zn
|
data_[Zn4H16C24N16O12]
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 [P2_1/c]
_cell_length_a [8.1132]
_cell_length_b [6.1342]
_cell_length_c [15.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH4C6N4O3]
_chemical_formula_sum '[Zn4 H16 C24 N16 O12]'
_cell_volume [770.7018]
_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 0.0795 0.5768 0.7289 1.0
H H1 4 0.1284 0.0890 0.0474 1.0
H H2 4 0.3153 0.6582 0.9897 1.0
H H3 4 0.4457 0.0953 0.7255 1.0
H H4 4 0.4724 0.6753 0.1300 1.0
C C5 4 0.1193 0.1564 0.4106 1.0
C C6 4 0.1977 0.2089 0.0633 1.0
C C7 4 0.2099 0.1329 0.5042 1.0
C C8 4 0.3094 0.5462 0.0288 1.0
C C9 4 0.3859 0.1031 0.6690 1.0
C C10 4 0.4013 0.5579 0.1128 1.0
N N11 4 0.1263 0.6178 0.2773 1.0
N N12 4 0.2498 0.5815 0.3332 1.0
N N13 4 0.2850 0.2254 0.1442 1.0
N N14 4 0.3654 0.5436 0.3842 1.0
O O15 4 0.0150 0.1907 0.8951 1.0
O O16 4 0.1588 0.0276 0.3587 1.0
O O17 4 0.2827 0.0662 0.2022 1.0
]
|
[0.42,0.379,0.51,0.357,0.605,0.424,0.495,0.348,0.205,0.877,0.556,0.357,0.302,0.723,0.248,0.794,0.252,0.915,0.539,0.342,1.0,0.942,0.666,0.564,0.481,0.453,0.418,0.408,0.372,0.34,0.339,0.338,0.338,0.331,0.313,0.309,0.303,0.296,0.291,0.288]
|
COD
|
2211519
|
C17H22Cl2N4O2
|
data_[H88C68N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6420]
_cell_length_b [13.6336]
_cell_length_c [16.9921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C17N4(ClO)2]
_chemical_formula_sum '[H88 C68 N16 Cl8 O8]'
_cell_volume [1857.7079]
_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 0.0058 0.6301 0.9718 1.0
H H1 4 0.0130 0.1856 0.2063 1.0
H H2 4 0.0305 0.5591 0.8380 1.0
H H3 4 0.0680 0.1020 0.9683 1.0
H H4 4 0.0934 0.5742 0.7254 1.0
H H5 4 0.1710 0.6160 0.5316 1.0
H H6 4 0.1799 0.0886 0.1429 1.0
H H7 4 0.1839 0.2036 0.1370 1.0
H H8 4 0.2182 0.7041 0.2447 1.0
H H9 4 0.2270 0.5950 0.6207 1.0
H H10 4 0.2348 0.6787 0.1155 1.0
H H11 4 0.2392 0.0695 0.7021 1.0
H H12 4 0.2508 0.1050 0.5495 1.0
H H13 4 0.3360 0.6481 0.9440 1.0
H H14 4 0.3961 0.1132 0.4427 1.0
H H15 4 0.3970 0.5950 0.9051 1.0
H H16 4 0.4129 0.2112 0.2935 1.0
H H17 4 0.4220 0.0966 0.3000 1.0
H H18 4 0.4461 0.1969 0.1603 1.0
H H19 4 0.4534 0.0833 0.1745 1.0
H H20 4 0.4585 0.0999 0.8564 1.0
H H21 4 0.4860 0.6337 0.4667 1.0
C C22 4 0.0052 0.1397 0.4777 1.0
C C23 4 0.0158 0.0789 0.7910 1.0
C C24 4 0.0270 0.1679 0.3263 1.0
C C25 4 0.0548 0.0700 0.7249 1.0
C C26 4 0.1257 0.6841 0.1867 1.0
C C27 4 0.1338 0.6690 0.1095 1.0
C C28 4 0.1483 0.0954 0.8834 1.0
C C29 4 0.1581 0.1244 0.4913 1.0
C C30 4 0.1664 0.1396 0.4133 1.0
C C31 4 0.2184 0.0769 0.7491 1.0
C C32 4 0.2407 0.1525 0.3113 1.0
C C33 4 0.2522 0.1456 0.1657 1.0
C C34 4 0.3115 0.1035 0.9077 1.0
C C35 4 0.3119 0.1231 0.0380 1.0
C C36 4 0.3460 0.1519 0.2728 1.0
C C37 4 0.3496 0.0944 0.8405 1.0
C C38 4 0.3793 0.1376 0.1394 1.0
N N39 4 0.0796 0.1746 0.2652 1.0
N N40 4 0.1556 0.1081 0.9670 1.0
N N41 4 0.2961 0.1313 0.4008 1.0
N N42 4 0.4088 0.1212 0.0042 1.0
Cl Cl43 4 0.2376 0.6935 0.4376 1.0
Cl Cl44 4 0.4324 0.6101 0.7795 1.0
O O45 4 0.1503 0.5848 0.5654 1.0
O O46 4 0.3857 0.5977 0.9492 1.0
]
|
[0.29,0.299,0.261,0.24,0.25,0.227,0.316,0.188,0.471,0.251,0.442,0.354,0.307,0.534,0.474,0.475,0.602,0.174,0.171,0.565,1.0,0.485,0.209,0.191,0.165,0.141,0.138,0.127,0.113,0.11,0.107,0.095,0.094,0.09,0.09,0.089,0.088,0.085,0.083,0.076]
|
COD
|
2219824
|
C11H14N2O2
|
data_[H56C44N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.5197]
_cell_length_b [5.5734]
_cell_length_c [17.3281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11(NO)2]
_chemical_formula_sum '[H56 C44 N8 O8]'
_cell_volume [1109.5537]
_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 0.0235 0.7033 0.3137 1.0
H H1 4 0.0362 0.1564 0.1093 1.0
H H2 4 0.0725 0.0048 0.1833 1.0
H H3 4 0.1257 0.5182 0.9746 1.0
H H4 4 0.1770 0.5618 0.1757 1.0
H H5 4 0.2268 0.1002 0.7443 1.0
H H6 4 0.2441 0.6786 0.2482 1.0
H H7 4 0.2484 0.6188 0.4526 1.0
H H8 4 0.2698 0.7178 0.0258 1.0
H H9 4 0.3170 0.2063 0.1208 1.0
H H10 4 0.3746 0.6501 0.4916 1.0
H H11 4 0.3994 0.2173 0.8379 1.0
H H12 4 0.4288 0.6807 0.7183 1.0
H H13 4 0.4893 0.1660 0.0643 1.0
C C14 4 0.0088 0.0827 0.1546 1.0
C C15 4 0.0517 0.2495 0.4207 1.0
C C16 4 0.2399 0.5414 0.2146 1.0
C C17 4 0.3016 0.7289 0.4791 1.0
C C18 4 0.3200 0.5595 0.9281 1.0
C C19 4 0.3529 0.5163 0.1764 1.0
C C20 4 0.3742 0.1771 0.6296 1.0
C C21 4 0.4332 0.5332 0.8929 1.0
C C22 4 0.4406 0.6865 0.1873 1.0
C C23 4 0.4558 0.1643 0.3462 1.0
C C24 4 0.4782 0.2016 0.5957 1.0
N N25 4 0.1376 0.0920 0.4413 1.0
N N26 4 0.2448 0.1054 0.4098 1.0
O O27 4 0.0429 0.7424 0.0523 1.0
O O28 4 0.0795 0.0920 0.8680 1.0
]
|
[0.307,0.265,0.29,0.228,0.427,0.29,0.206,0.106,0.21,0.982,0.357,0.231,0.375,0.42,0.427,0.59,0.114,0.587,0.544,0.774,1.0,0.9,0.674,0.45,0.368,0.316,0.259,0.258,0.228,0.171,0.168,0.146,0.131,0.127,0.126,0.125,0.109,0.107,0.107,0.107]
|
COD
|
2226150
|
C18H21NO3
|
data_[H84C72N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.8893]
_cell_length_b [11.7697]
_cell_length_c [17.4392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C18NO3]
_chemical_formula_sum '[H84 C72 N4 O12]'
_cell_volume [1619.3116]
_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 0.0001 0.3467 0.5765 1.0
H H1 4 0.0090 0.0134 0.4942 1.0
H H2 4 0.0103 0.2796 0.3724 1.0
H H3 4 0.0288 0.8435 0.2955 1.0
H H4 4 0.0606 0.1547 0.2153 1.0
H H5 4 0.0623 0.0105 0.3642 1.0
H H6 4 0.0713 0.5516 0.6658 1.0
H H7 4 0.0785 0.1169 0.8736 1.0
H H8 4 0.0852 0.3504 0.9446 1.0
H H9 4 0.1044 0.3598 0.4301 1.0
H H10 4 0.1074 0.6333 0.5967 1.0
H H11 4 0.1136 0.5585 0.4106 1.0
H H12 4 0.1236 0.1854 0.0139 1.0
H H13 4 0.1580 0.8680 0.7410 1.0
H H14 4 0.1583 0.9634 0.0617 1.0
H H15 4 0.1637 0.0678 0.7493 1.0
H H16 4 0.1824 0.4886 0.8197 1.0
H H17 4 0.1838 0.3349 0.3494 1.0
H H18 4 0.1855 0.2043 0.5387 1.0
H H19 4 0.2001 0.5538 0.2531 1.0
H H20 4 0.2229 0.3588 0.8112 1.0
C C21 4 0.0056 0.8445 0.3478 1.0
C C22 4 0.0064 0.4468 0.0336 1.0
C C23 4 0.0146 0.2053 0.7360 1.0
C C24 4 0.0263 0.9449 0.3890 1.0
C C25 4 0.0317 0.2903 0.6110 1.0
C C26 4 0.0324 0.7906 0.8156 1.0
C C27 4 0.0385 0.6212 0.6413 1.0
C C28 4 0.0490 0.2465 0.1163 1.0
C C29 4 0.0619 0.1373 0.1603 1.0
C C30 4 0.0625 0.3493 0.9969 1.0
C C31 4 0.0791 0.5517 0.3568 1.0
C C32 4 0.0798 0.3462 0.3770 1.0
C C33 4 0.0844 0.2504 0.0385 1.0
C C34 4 0.1296 0.1229 0.7143 1.0
C C35 4 0.1441 0.2052 0.5887 1.0
C C36 4 0.1731 0.9637 0.1175 1.0
C C37 4 0.1946 0.1223 0.6397 1.0
C C38 4 0.2325 0.5658 0.3055 1.0
N N39 4 0.0098 0.9434 0.1547 1.0
O O40 4 0.0613 0.7138 0.6936 1.0
O O41 4 0.1439 0.8736 0.7934 1.0
O O42 4 0.2181 0.0759 0.1425 1.0
]
|
[0.25,0.226,0.211,0.227,0.113,0.216,0.288,0.323,0.14,0.342,0.302,0.188,0.537,0.168,0.308,0.264,0.311,0.502,0.34,0.409,1.0,0.686,0.488,0.339,0.328,0.315,0.295,0.283,0.243,0.235,0.234,0.233,0.209,0.161,0.142,0.137,0.135,0.134,0.121,0.115]
|
COD
|
2205499
|
C10H13N3O5
|
data_[H52C40N12O20]
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 [8.7350]
_cell_length_b [16.5690]
_cell_length_c [9.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C10N3O5]
_chemical_formula_sum '[H52 C40 N12 O20]'
_cell_volume [1160.4598]
_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 0.0031 0.2110 0.4975 1.0
H H1 4 0.0167 0.1976 0.2231 1.0
H H2 4 0.0435 0.1217 0.4790 1.0
H H3 4 0.1444 0.7299 0.2648 1.0
H H4 4 0.2071 0.1271 0.1958 1.0
H H5 4 0.2470 0.2471 0.5846 1.0
H H6 4 0.2489 0.0582 0.8531 1.0
H H7 4 0.2852 0.1579 0.6427 1.0
H H8 4 0.3203 0.2216 0.3970 1.0
H H9 4 0.3263 0.0511 0.2236 1.0
H H10 4 0.3928 0.0649 0.5166 1.0
H H11 4 0.4799 0.2063 0.5811 1.0
H H12 4 0.4841 0.6045 0.0368 1.0
C C13 4 0.0581 0.1769 0.4540 1.0
C C14 4 0.0607 0.6852 0.2359 1.0
C C15 4 0.0661 0.5344 0.3034 1.0
C C16 4 0.1060 0.0259 0.2312 1.0
C C17 4 0.1324 0.0455 0.8267 1.0
C C18 4 0.1692 0.6094 0.3214 1.0
C C19 4 0.2358 0.1922 0.5451 1.0
C C20 4 0.2589 0.0788 0.2630 1.0
C C21 4 0.3629 0.1858 0.4916 1.0
C C22 4 0.3946 0.1049 0.4434 1.0
N N23 4 0.0153 0.0990 0.8077 1.0
N N24 4 0.2958 0.5959 0.2570 1.0
N N25 4 0.3068 0.6241 0.5101 1.0
O O26 4 0.1390 0.5538 0.7294 1.0
O O27 4 0.2519 0.5463 0.1497 1.0
O O28 4 0.2878 0.6835 0.5707 1.0
O O29 4 0.4195 0.5711 0.5864 1.0
O O30 4 0.4278 0.6400 0.3148 1.0
]
|
[0.324,0.217,0.256,0.274,0.276,0.137,0.569,0.502,0.347,0.464,0.318,0.246,0.457,0.253,0.317,0.217,0.119,0.217,0.346,0.238,1.0,0.885,0.852,0.807,0.62,0.563,0.555,0.536,0.508,0.484,0.455,0.423,0.388,0.374,0.364,0.34,0.308,0.298,0.294,0.294]
|
COD
|
2233861
|
C14H16ClN
|
data_[H64C56N4Cl4]
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 [Pnma]
_cell_length_a [10.1524]
_cell_length_b [23.8858]
_cell_length_c [5.0922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H16C14NCl]
_chemical_formula_sum '[H64 C56 N4 Cl4]'
_cell_volume [1234.8493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0438 0.0560 0.8455 1.0
H H1 8 0.0698 0.6413 0.6453 1.0
H H2 8 0.0710 0.6932 0.1872 1.0
H H3 8 0.1254 0.1353 0.6340 1.0
H H4 8 0.1515 0.5618 0.8578 1.0
H H5 8 0.1551 0.0193 0.2084 1.0
H H6 8 0.2138 0.7018 0.0602 1.0
H H7 4 0.1180 0.7500 0.5320 1.0
H H8 4 0.2300 0.2500 0.9850 1.0
C C9 8 0.1222 0.0733 0.9068 1.0
C C10 8 0.1485 0.6242 0.5845 1.0
C C11 8 0.1657 0.6978 0.2282 1.0
C C12 8 0.1708 0.1205 0.7817 1.0
C C13 8 0.1883 0.0516 0.1218 1.0
C C14 8 0.1969 0.5769 0.7107 1.0
C C15 8 0.2146 0.6464 0.3702 1.0
N N16 4 0.1841 0.7500 0.3885 1.0
Cl Cl17 4 0.0709 0.2500 0.2754 1.0
]
|
[0.602,0.566,0.497,0.082,0.835,0.442,0.645,0.496,0.827,0.22,0.406,0.355,0.564,0.895,0.843,0.512,0.862,0.211,0.839,0.894,1.0,0.88,0.816,0.639,0.632,0.561,0.441,0.379,0.333,0.322,0.314,0.313,0.313,0.281,0.223,0.202,0.202,0.13,0.116,0.109]
|
COD
|
2105010
|
C10H36N2NiO19
|
data_[Ni4H144C40N8O76]
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 [12.1240]
_cell_length_b [12.6410]
_cell_length_c [16.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH36C10N2O19]
_chemical_formula_sum '[Ni4 H144 C40 N8 O76]'
_cell_volume [2412.2665]
_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 0.2573 0.2390 0.1385 1.0
H H1 4 0.0365 0.6272 0.1619 1.0
H H2 4 0.0366 0.1783 0.7606 1.0
H H3 4 0.0441 0.1473 0.2713 1.0
H H4 4 0.0522 0.0071 0.8253 1.0
H H5 4 0.0545 0.6616 0.6801 1.0
H H6 4 0.0744 0.1377 0.1063 1.0
H H7 4 0.0798 0.1547 0.5899 1.0
H H8 4 0.0824 0.0630 0.9168 1.0
H H9 4 0.0996 0.5079 0.8531 1.0
H H10 4 0.1207 0.0625 0.4381 1.0
H H11 4 0.1496 0.0666 0.1438 1.0
H H12 4 0.1622 0.0848 0.6088 1.0
H H13 4 0.1920 0.6008 0.0796 1.0
H H14 4 0.1923 0.2380 0.9701 1.0
H H15 4 0.2300 0.5980 0.6133 1.0
H H16 4 0.2547 0.1903 0.7851 1.0
H H17 4 0.2550 0.5660 0.1512 1.0
H H18 4 0.2610 0.2050 0.2933 1.0
H H19 4 0.2612 0.5681 0.3687 1.0
H H20 4 0.2632 0.5011 0.4540 1.0
H H21 4 0.2730 0.5968 0.6967 1.0
H H22 4 0.2965 0.2010 0.9906 1.0
H H23 4 0.3063 0.0022 0.4615 1.0
H H24 4 0.3165 0.5463 0.8708 1.0
H H25 4 0.3548 0.0590 0.1598 1.0
H H26 4 0.3888 0.1420 0.5873 1.0
H H27 4 0.3991 0.6827 0.0325 1.0
H H28 4 0.4014 0.0510 0.8348 1.0
H H29 4 0.4236 0.6395 0.5718 1.0
H H30 4 0.4309 0.1098 0.3545 1.0
H H31 4 0.4375 0.1281 0.1860 1.0
H H32 4 0.4419 0.7484 0.9596 1.0
H H33 4 0.4454 0.1710 0.6638 1.0
H H34 4 0.4462 0.5199 0.4174 1.0
H H35 4 0.4901 0.0220 0.4206 1.0
H H36 4 0.4909 0.2118 0.8632 1.0
C C37 4 0.0269 0.1680 0.8199 1.0
C C38 4 0.0412 0.1450 0.3325 1.0
C C39 4 0.0871 0.0703 0.8562 1.0
C C40 4 0.1216 0.0632 0.3765 1.0
C C41 4 0.2754 0.0027 0.8949 1.0
C C42 4 0.3179 0.0201 0.4038 1.0
C C43 4 0.3930 0.0370 0.8940 1.0
C C44 4 0.4283 0.0744 0.4091 1.0
C C45 4 0.4639 0.7220 0.0186 1.0
C C46 4 0.4900 0.6865 0.5773 1.0
N N47 4 0.1095 0.7286 0.4975 1.0
N N48 4 0.3523 0.7261 0.2592 1.0
O O49 4 0.0577 0.6443 0.4809 1.0
O O50 4 0.0706 0.6853 0.9682 1.0
O O51 4 0.0727 0.2447 0.3707 1.0
O O52 4 0.1325 0.1300 0.1424 1.0
O O53 4 0.1406 0.1434 0.6234 1.0
O O54 4 0.2019 0.0789 0.8478 1.0
O O55 4 0.2031 0.7276 0.5468 1.0
O O56 4 0.2288 0.5480 0.1007 1.0
O O57 4 0.2311 0.0895 0.3631 1.0
O O58 4 0.2405 0.2164 0.0112 1.0
O O59 4 0.2489 0.7222 0.2432 1.0
O O60 4 0.2489 0.5582 0.6553 1.0
O O61 4 0.2830 0.2442 0.7672 1.0
O O62 4 0.3758 0.1208 0.1534 1.0
O O63 4 0.3816 0.1517 0.6369 1.0
O O64 4 0.4005 0.6878 0.7794 1.0
O O65 4 0.4086 0.6448 0.2535 1.0
O O66 4 0.4176 0.1299 0.9434 1.0
O O67 4 0.4414 0.1508 0.4761 1.0
]
|
[0.261,0.256,0.508,0.24,0.156,0.344,0.507,0.405,0.512,0.356,0.207,0.273,0.301,0.557,0.251,0.557,0.408,0.507,0.266,0.463,1.0,0.734,0.522,0.506,0.479,0.443,0.435,0.401,0.4,0.394,0.374,0.367,0.298,0.294,0.287,0.28,0.273,0.272,0.268,0.263]
|
COD
|
2021163
|
C24H27BrO4
|
data_[H216C192Br8O32]
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 [Pbca]
_cell_length_a [9.5629]
_cell_length_b [22.4489]
_cell_length_c [20.6531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H27C24BrO4]
_chemical_formula_sum '[H216 C192 Br8 O32]'
_cell_volume [4433.7370]
_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 0.0030 0.1904 0.9114 1.0
H H1 8 0.0130 0.1430 0.3213 1.0
H H2 8 0.0187 0.5728 0.0281 1.0
H H3 8 0.0404 0.5706 0.4093 1.0
H H4 8 0.0410 0.1120 0.7632 1.0
H H5 8 0.0452 0.5553 0.7178 1.0
H H6 8 0.0615 0.1466 0.3938 1.0
H H7 8 0.0661 0.6920 0.8273 1.0
H H8 8 0.0708 0.1948 0.8425 1.0
H H9 8 0.0716 0.5102 0.0512 1.0
H H10 8 0.0846 0.5079 0.8592 1.0
H H11 8 0.0919 0.6993 0.6497 1.0
H H12 8 0.0930 0.2011 0.5886 1.0
H H13 8 0.0968 0.6549 0.1238 1.0
H H14 8 0.1089 0.0412 0.8716 1.0
H H15 8 0.1218 0.6161 0.7293 1.0
H H16 8 0.1300 0.5623 0.2165 1.0
H H17 8 0.1349 0.0455 0.3162 1.0
H H18 8 0.1466 0.5035 0.1766 1.0
H H19 8 0.1480 0.6339 0.3379 1.0
H H20 8 0.1613 0.5488 0.6143 1.0
H H21 8 0.1658 0.2199 0.4857 1.0
H H22 8 0.1698 0.0444 0.3903 1.0
H H23 8 0.1915 0.1014 0.8676 1.0
H H24 8 0.2069 0.7323 0.5316 1.0
H H25 8 0.2128 0.7382 0.9629 1.0
H H26 8 0.2285 0.6123 0.6167 1.0
C C27 8 0.0034 0.6600 0.4027 1.0
C C28 8 0.0078 0.0927 0.9975 1.0
C C29 8 0.0086 0.6807 0.6335 1.0
C C30 8 0.0123 0.6341 0.1347 1.0
C C31 8 0.0206 0.6132 0.6412 1.0
C C32 8 0.0258 0.0982 0.0704 1.0
C C33 8 0.0353 0.5673 0.1275 1.0
C C34 8 0.0383 0.5977 0.7130 1.0
C C35 8 0.0449 0.2344 0.6035 1.0
C C36 8 0.0503 0.7290 0.8464 1.0
C C37 8 0.0683 0.2102 0.0755 1.0
C C38 8 0.0807 0.5527 0.0583 1.0
C C39 8 0.0985 0.6668 0.3528 1.0
C C40 8 0.1013 0.0342 0.3582 1.0
C C41 8 0.1088 0.0825 0.8854 1.0
C C42 8 0.1158 0.0849 0.9578 1.0
C C43 8 0.1210 0.7219 0.3248 1.0
C C44 8 0.1330 0.5953 0.5302 1.0
C C45 8 0.1463 0.5903 0.6032 1.0
C C46 8 0.1504 0.5466 0.1738 1.0
C C47 8 0.1715 0.0779 0.0881 1.0
C C48 8 0.2028 0.0643 0.1560 1.0
C C49 8 0.2276 0.5710 0.0445 1.0
C C50 8 0.2326 0.2492 0.4994 1.0
Br Br51 8 0.2490 0.2287 0.2552 1.0
O O52 8 0.1089 0.0645 0.1962 1.0
O O53 8 0.1609 0.2009 0.0261 1.0
O O54 8 0.2364 0.6003 0.4963 1.0
O O55 8 0.2488 0.5785 0.9787 1.0
]
|
[0.264,0.429,0.439,0.892,0.284,0.272,0.25,0.5,0.2,0.92,0.224,0.281,0.56,0.477,0.551,0.462,0.648,0.244,0.427,0.898,1.0,0.843,0.363,0.309,0.284,0.278,0.267,0.252,0.24,0.211,0.205,0.189,0.177,0.17,0.169,0.165,0.16,0.159,0.159,0.157]
|
COD
|
2217633
|
C27H44O4Si
|
data_[Si8H352C216O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [33.8832]
_cell_length_b [8.3327]
_cell_length_c [22.1151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiH44C27O4]
_chemical_formula_sum '[Si8 H352 C216 O32]'
_cell_volume [5331.1441]
_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 0.1414 0.2192 0.8313 1.0
H H1 8 0.0042 0.3066 0.1784 1.0
H H2 8 0.0135 0.3801 0.1200 1.0
H H3 8 0.0261 0.2771 0.8114 1.0
H H4 8 0.0354 0.4074 0.3867 1.0
H H5 8 0.0388 0.0159 0.2985 1.0
H H6 8 0.0476 0.9220 0.4703 1.0
H H7 8 0.0569 0.4664 0.0333 1.0
H H8 8 0.0602 0.2782 0.0496 1.0
H H9 8 0.0607 0.1875 0.7507 1.0
H H10 8 0.0641 0.4064 0.8219 1.0
H H11 8 0.0644 0.1784 0.1733 1.0
H H12 8 0.0673 0.6569 0.4878 1.0
H H13 8 0.0749 0.2839 0.8845 1.0
H H14 8 0.0797 0.2797 0.6255 1.0
H H15 8 0.0846 0.4801 0.7379 1.0
H H16 8 0.0850 0.0716 0.3016 1.0
H H17 8 0.0874 0.0087 0.3719 1.0
H H18 8 0.1184 0.3692 0.2567 1.0
H H19 8 0.1203 0.3874 0.5197 1.0
H H20 8 0.1236 0.2118 0.4933 1.0
H H21 8 0.1251 0.4744 0.7209 1.0
H H22 8 0.1271 0.0468 0.5796 1.0
H H23 8 0.1410 0.4938 0.8606 1.0
H H24 8 0.1454 0.4168 0.1272 1.0
H H25 8 0.1458 0.3620 0.4765 1.0
H H26 8 0.1469 0.1607 0.9734 1.0
H H27 8 0.1584 0.2797 0.6461 1.0
H H28 8 0.1641 0.0883 0.4244 1.0
H H29 8 0.1666 0.2737 0.1046 1.0
H H30 8 0.1706 0.3277 0.9746 1.0
H H31 8 0.1775 0.0227 0.1056 1.0
H H32 8 0.1932 0.3348 0.1850 1.0
H H33 8 0.1988 0.0752 0.3959 1.0
H H34 8 0.2004 0.3873 0.3548 1.0
H H35 8 0.2011 0.1859 0.0271 1.0
H H36 8 0.2012 0.3909 0.5978 1.0
H H37 8 0.2047 0.2162 0.5710 1.0
H H38 8 0.2071 0.4564 0.8191 1.0
H H39 8 0.2097 0.2082 0.6830 1.0
H H40 8 0.2128 0.1619 0.2714 1.0
H H41 8 0.2150 0.1941 0.9356 1.0
H H42 8 0.2183 0.0610 0.4790 1.0
H H43 8 0.2197 0.4504 0.8996 1.0
H H44 8 0.2316 0.0330 0.2379 1.0
C C45 8 0.0043 0.0691 0.1008 1.0
C C46 8 0.0098 0.3318 0.3720 1.0
C C47 8 0.0130 0.1998 0.5715 1.0
C C48 8 0.0152 0.0712 0.9379 1.0
C C49 8 0.0504 0.3589 0.0123 1.0
C C50 8 0.0514 0.0818 0.1477 1.0
C C51 8 0.0593 0.2969 0.8330 1.0
C C52 8 0.0605 0.1903 0.6192 1.0
C C53 8 0.0720 0.0045 0.8204 1.0
C C54 8 0.0794 0.1766 0.8034 1.0
C C55 8 0.0797 0.0508 0.6571 1.0
C C56 8 0.1164 0.4866 0.2542 1.0
C C57 8 0.1305 0.0410 0.7061 1.0
C C58 8 0.1397 0.3145 0.5114 1.0
C C59 8 0.1492 0.4431 0.8276 1.0
C C60 8 0.1563 0.1091 0.7707 1.0
C C61 8 0.1593 0.0483 0.1813 1.0
C C62 8 0.1593 0.0411 0.6205 1.0
C C63 8 0.1627 0.3158 0.1426 1.0
C C64 8 0.1749 0.2111 0.9798 1.0
C C65 8 0.1792 0.2111 0.6382 1.0
C C66 8 0.1847 0.1469 0.9237 1.0
C C67 8 0.1850 0.2869 0.5803 1.0
C C68 8 0.1921 0.0360 0.4314 1.0
C C69 8 0.1985 0.4953 0.8525 1.0
C C70 8 0.2055 0.0741 0.7951 1.0
C C71 8 0.2071 0.0554 0.2485 1.0
O O72 8 0.0021 0.3430 0.9628 1.0
O O73 8 0.0268 0.1886 0.4124 1.0
O O74 8 0.1380 0.2025 0.1585 1.0
O O75 8 0.2391 0.1398 0.8438 1.0
]
|
[0.915,0.361,0.725,0.97,0.104,0.156,0.619,0.14,0.126,0.452,0.485,0.853,0.629,0.622,0.359,0.561,0.532,0.783,0.3,0.247,1.0,0.595,0.478,0.379,0.323,0.232,0.231,0.211,0.202,0.197,0.19,0.176,0.17,0.169,0.167,0.156,0.151,0.15,0.149,0.148]
|
COD
|
2224727
|
C52H48N10O10
|
data_[H96C104N20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4642]
_cell_length_b [12.7910]
_cell_length_c [25.0790]
_cell_angle_alpha [95.9180]
_cell_angle_beta [95.1660]
_cell_angle_gamma [101.4510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C26(NO)5]
_chemical_formula_sum '[H96 C104 N20 O20]'
_cell_volume [2319.1925]
_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 0.0038 0.1450 0.2284 1.0
H H1 2 0.0427 0.6598 0.2047 1.0
H H2 2 0.0528 0.9126 0.0271 1.0
H H3 2 0.0547 0.0667 0.1158 1.0
H H4 2 0.0620 0.7070 0.4198 1.0
H H5 2 0.0648 0.4113 0.0087 1.0
H H6 2 0.0783 0.3884 0.7165 1.0
H H7 2 0.0874 0.9169 0.6927 1.0
H H8 2 0.0883 0.5694 0.0952 1.0
H H9 2 0.1373 0.5566 0.3819 1.0
H H10 2 0.1400 0.2386 0.8734 1.0
H H11 2 0.1494 0.7206 0.5756 1.0
H H12 2 0.1540 0.2250 0.4384 1.0
H H13 2 0.1600 0.7270 0.8918 1.0
H H14 2 0.1770 0.2010 0.5630 1.0
H H15 2 0.1820 0.4536 0.3163 1.0
H H16 2 0.1842 0.1002 0.6879 1.0
H H17 2 0.2018 0.2256 0.7631 1.0
H H18 2 0.2093 0.0661 0.3946 1.0
H H19 2 0.2267 0.5663 0.7117 1.0
H H20 2 0.2299 0.4242 0.2317 1.0
H H21 2 0.2510 0.9970 0.6047 1.0
H H22 2 0.2540 0.3578 0.5053 1.0
H H23 2 0.2565 0.6986 0.7849 1.0
H H24 2 0.2837 0.3669 0.1264 1.0
H H25 2 0.2972 0.9361 0.2491 1.0
H H26 2 0.2980 0.8415 0.4917 1.0
H H27 2 0.3030 0.1730 0.3177 1.0
H H28 2 0.3185 0.8785 0.1396 1.0
H H29 2 0.3320 0.9750 0.3401 1.0
H H30 2 0.3480 0.6718 0.3249 1.0
H H31 2 0.3596 0.8344 0.6622 1.0
H H32 2 0.3674 0.3393 0.6536 1.0
H H33 2 0.3710 0.9996 0.9160 1.0
H H34 2 0.3910 0.1800 0.2352 1.0
H H35 2 0.4025 0.5088 0.9167 1.0
H H36 2 0.4045 0.2424 0.0352 1.0
H H37 2 0.4063 0.7514 0.0440 1.0
H H38 2 0.4264 0.9583 0.8274 1.0
H H39 2 0.4290 0.6790 0.2430 1.0
H H40 2 0.4300 0.6010 0.5035 1.0
H H41 2 0.4386 0.4696 0.8263 1.0
H H42 2 0.4420 0.4665 0.6582 1.0
H H43 2 0.4480 0.7315 0.6685 1.0
H H44 2 0.4562 0.9024 0.9838 1.0
H H45 2 0.4791 0.4007 0.9809 1.0
H H46 2 0.4843 0.7972 0.6182 1.0
H H47 2 0.4971 0.6114 0.3876 1.0
C C48 2 0.0064 0.0023 0.1301 1.0
C C49 2 0.0074 0.8627 0.0508 1.0
C C50 2 0.0086 0.3637 0.0319 1.0
C C51 2 0.0094 0.4079 0.3984 1.0
C C52 2 0.0175 0.4123 0.7936 1.0
C C53 2 0.0234 0.5092 0.1097 1.0
C C54 2 0.0283 0.0996 0.8971 1.0
C C55 2 0.0304 0.5935 0.9164 1.0
C C56 2 0.0343 0.4900 0.8380 1.0
C C57 2 0.0367 0.9298 0.7703 1.0
C C58 2 0.0423 0.0051 0.8166 1.0
C C59 2 0.0439 0.5200 0.4007 1.0
C C60 2 0.0592 0.4240 0.5695 1.0
C C61 2 0.0892 0.4411 0.7468 1.0
C C62 2 0.0905 0.9668 0.7238 1.0
C C63 2 0.1055 0.3420 0.3633 1.0
C C64 2 0.1067 0.1146 0.8127 1.0
C C65 2 0.1247 0.5977 0.8341 1.0
C C66 2 0.1271 0.6445 0.5742 1.0
C C67 2 0.1500 0.0768 0.7210 1.0
C C68 2 0.1598 0.1511 0.7650 1.0
C C69 2 0.1782 0.5480 0.7441 1.0
C C70 2 0.1965 0.6266 0.7872 1.0
C C71 2 0.1997 0.4760 0.5425 1.0
C C72 2 0.2072 0.1131 0.4742 1.0
C C73 2 0.2229 0.0445 0.4296 1.0
C C74 2 0.2269 0.0820 0.5254 1.0
C C75 2 0.2315 0.5871 0.5447 1.0
C C76 2 0.2588 0.9427 0.4359 1.0
C C77 2 0.2588 0.9806 0.5312 1.0
C C78 2 0.2610 0.3576 0.2379 1.0
C C79 2 0.2754 0.9107 0.4872 1.0
C C80 2 0.2775 0.8671 0.3896 1.0
C C81 2 0.3261 0.2956 0.1955 1.0
C C82 2 0.3265 0.3112 0.1427 1.0
C C83 2 0.3270 0.8684 0.2532 1.0
C C84 2 0.3569 0.8198 0.1541 1.0
C C85 2 0.3659 0.8027 0.2072 1.0
C C86 2 0.4025 0.2295 0.1162 1.0
C C87 2 0.4152 0.7344 0.1248 1.0
C C88 2 0.4298 0.9418 0.9072 1.0
C C89 2 0.4374 0.2024 0.0630 1.0
C C90 2 0.4375 0.7078 0.0703 1.0
C C91 2 0.4484 0.1651 0.1565 1.0
C C92 2 0.4495 0.4473 0.9055 1.0
C C93 2 0.4598 0.6653 0.1627 1.0
C C94 2 0.4630 0.9184 0.8549 1.0
C C95 2 0.4672 0.8031 0.6566 1.0
C C96 2 0.4705 0.4250 0.8521 1.0
C C97 2 0.4728 0.3962 0.6496 1.0
C C98 2 0.4798 0.8830 0.9479 1.0
C C99 2 0.4951 0.3823 0.9442 1.0
N N100 2 0.0213 0.2391 0.9649 1.0
N N101 2 0.0309 0.7380 0.9837 1.0
N N102 2 0.0984 0.1700 0.8623 1.0
N N103 2 0.1199 0.6576 0.8820 1.0
N N104 2 0.1739 0.3858 0.3210 1.0
N N105 2 0.2447 0.3235 0.2841 1.0
N N106 2 0.3073 0.9057 0.3422 1.0
N N107 2 0.3329 0.8348 0.2996 1.0
N N108 2 0.4001 0.2061 0.2044 1.0
N N109 2 0.4270 0.7083 0.2125 1.0
O O110 2 0.0303 0.3140 0.5647 1.0
O O111 2 0.1158 0.2484 0.3703 1.0
O O112 2 0.1715 0.2137 0.4709 1.0
O O113 2 0.2126 0.1457 0.5715 1.0
O O114 2 0.2657 0.7694 0.3926 1.0
O O115 2 0.2720 0.9490 0.5820 1.0
O O116 2 0.3089 0.4224 0.5140 1.0
O O117 2 0.3673 0.6412 0.5186 1.0
O O118 2 0.3718 0.1291 0.3126 1.0
O O119 2 0.3727 0.6124 0.3145 1.0
]
|
[0.279,0.239,0.231,0.218,0.34,0.227,0.308,0.253,0.314,0.299,0.299,0.365,0.289,0.352,0.35,0.332,0.2,0.119,0.242,0.494,1.0,0.29,0.254,0.252,0.192,0.19,0.187,0.171,0.159,0.158,0.157,0.125,0.122,0.11,0.107,0.101,0.1,0.099,0.093,0.092]
|
COD
|
2235924
|
C21H20N2O4
|
data_[H80C84N8O16]
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 [Pbcm]
_cell_length_a [7.5950]
_cell_length_b [12.8220]
_cell_length_c [17.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H20C21(NO2)2]
_chemical_formula_sum '[H80 C84 N8 O16]'
_cell_volume [1688.6228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0383 0.5127 0.0003 0.5
H H1 8 0.1361 0.1968 0.6373 1.0
H H2 8 0.1580 0.0663 0.1371 1.0
H H3 8 0.2000 0.6860 0.2047 1.0
H H4 8 0.2647 0.0339 0.6329 1.0
H H5 8 0.2849 0.6004 0.6330 1.0
H H6 8 0.2898 0.1610 0.0199 1.0
H H7 8 0.4520 0.5747 0.0355 1.0
H H8 8 0.4553 0.5900 0.2046 1.0
H H9 8 0.4655 0.7241 0.7047 1.0
H H10 4 0.1286 0.1418 0.2500 1.0
C C11 8 0.1377 0.6382 0.0250 1.0
C C12 8 0.1629 0.1609 0.6845 1.0
C C13 8 0.1852 0.0278 0.1830 1.0
C C14 8 0.2416 0.0649 0.6823 1.0
C C15 8 0.2602 0.5685 0.6819 1.0
C C16 8 0.2980 0.6973 0.0101 1.0
C C17 8 0.3974 0.1980 0.0101 1.0
C C18 8 0.4516 0.6465 0.0198 1.0
C C19 4 0.2749 0.6845 0.2500 1.0
C C20 4 0.2854 0.0156 0.7500 1.0
C C21 4 0.3015 0.6179 0.7500 1.0
C C22 4 0.3811 0.5857 0.2500 1.0
C C23 4 0.3908 0.7211 0.7500 1.0
N N24 4 0.1264 0.2103 0.7500 1.0
N N25 4 0.1517 0.0737 0.2500 1.0
O O26 8 0.0298 0.6737 0.0676 1.0
O O27 8 0.1328 0.5481 0.5073 1.0
]
|
[0.227,0.284,0.295,0.325,0.26,0.344,0.354,0.303,0.638,0.355,0.191,0.23,0.716,0.628,0.514,0.484,0.53,0.308,0.401,0.274,1.0,0.223,0.189,0.158,0.14,0.099,0.08,0.079,0.073,0.068,0.067,0.066,0.057,0.056,0.052,0.051,0.049,0.043,0.041,0.04]
|
COD
|
2230334
|
C12H10N2NiO6
|
data_[Ni4H40C48N8O24]
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 [Pccn]
_cell_length_a [7.1056]
_cell_length_b [11.3608]
_cell_length_c [15.3334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [NiH10C12(NO3)2]
_chemical_formula_sum '[Ni4 H40 C48 N8 O24]'
_cell_volume [1237.7933]
_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 0.2500 0.7500 0.1633 1.0
H H1 8 0.0090 0.5840 0.1803 1.0
H H2 8 0.0894 0.7018 0.3533 1.0
H H3 8 0.1690 0.5450 0.2135 1.0
H H4 8 0.1951 0.1085 0.1221 1.0
H H5 8 0.2066 0.0668 0.4818 1.0
C C6 8 0.0486 0.6868 0.4098 1.0
C C7 8 0.0683 0.1431 0.9229 1.0
C C8 8 0.1035 0.1244 0.8258 1.0
C C9 8 0.1204 0.1305 0.0750 1.0
C C10 8 0.1564 0.7204 0.4814 1.0
C C11 8 0.1808 0.1064 0.9917 1.0
N N12 8 0.0931 0.6986 0.5621 1.0
O O13 8 0.0167 0.6665 0.7253 1.0
O O14 8 0.1216 0.5889 0.1765 1.0
O O15 8 0.2446 0.0659 0.8041 1.0
]
|
[0.296,0.173,0.272,0.155,0.484,0.676,0.61,0.303,0.163,0.452,0.527,0.649,0.463,0.532,0.517,0.257,0.545,0.478,0.39,0.972,1.0,0.613,0.564,0.546,0.52,0.394,0.39,0.338,0.243,0.235,0.234,0.209,0.194,0.19,0.189,0.189,0.175,0.174,0.17,0.168]
|
COD
|
2226128
|
C24H45AuNOPS
|
data_[P2H90Au2C48S2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1226]
_cell_length_b [12.3857]
_cell_length_c [12.6754]
_cell_angle_alpha [93.4750]
_cell_angle_beta [105.3800]
_cell_angle_gamma [102.5970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH45AuC24SNO]
_chemical_formula_sum '[P2 H90 Au2 C48 S2 N2 O2]'
_cell_volume [1336.9395]
_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 0.1236 0.8833 0.1976 1.0
H H1 2 0.0060 0.9170 0.3876 1.0
H H2 2 0.0072 0.0264 0.3286 1.0
H H3 2 0.0185 0.8389 0.0078 1.0
H H4 2 0.0209 0.2458 0.3686 1.0
H H5 2 0.0460 0.6398 0.1005 1.0
H H6 2 0.0502 0.6602 0.2734 1.0
H H7 2 0.0529 0.7431 0.3743 1.0
H H8 2 0.0769 0.5982 0.8208 1.0
H H9 2 0.0772 0.3341 0.4758 1.0
H H10 2 0.1022 0.4517 0.0758 1.0
H H11 2 0.1114 0.3196 0.9348 1.0
H H12 2 0.1125 0.3360 0.1205 1.0
H H13 2 0.1125 0.9954 0.8835 1.0
H H14 2 0.1246 0.1949 0.7804 1.0
H H15 2 0.1349 0.5931 0.4426 1.0
H H16 2 0.1396 0.7912 0.8594 1.0
H H17 2 0.1565 0.2328 0.4713 1.0
H H18 2 0.1661 0.5872 0.9439 1.0
H H19 2 0.1829 0.4074 0.3402 1.0
H H20 2 0.1838 0.1179 0.9470 1.0
H H21 2 0.1970 0.0025 0.5890 1.0
H H22 2 0.2203 0.4228 0.7151 0.382
H H23 2 0.2303 0.4694 0.7580 0.618
H H24 2 0.2609 0.6046 0.3762 1.0
H H25 2 0.2630 0.9244 0.7516 1.0
H H26 2 0.2670 0.1244 0.6536 1.0
H H27 2 0.2741 0.7538 0.5567 1.0
H H28 2 0.2805 0.5650 0.6879 0.618
H H29 2 0.2834 0.7671 0.2618 1.0
H H30 2 0.2846 0.4410 0.6530 0.618
H H31 2 0.2917 0.8833 0.0340 1.0
H H32 2 0.2947 0.9189 0.4398 1.0
H H33 2 0.2963 0.7495 0.8930 1.0
H H34 2 0.3021 0.7678 0.0795 1.0
H H35 2 0.3024 0.4700 0.6263 0.382
H H36 2 0.3190 0.3943 0.4434 1.0
H H37 2 0.3550 0.3726 0.6903 0.382
H H38 2 0.3665 0.5087 0.1086 0.382
H H39 2 0.3839 0.5796 0.1492 0.618
H H40 2 0.3868 0.6728 0.5568 1.0
H H41 2 0.3875 0.0352 0.9208 1.0
H H42 2 0.3885 0.1454 0.8633 1.0
H H43 2 0.3965 0.5847 0.8125 0.382
H H44 2 0.4152 0.0083 0.7406 1.0
H H45 2 0.4178 0.9335 0.3707 1.0
H H46 2 0.4533 0.3873 0.8776 0.618
H H47 2 0.4643 0.3530 0.7580 0.618
H H48 2 0.4815 0.5704 0.8532 0.618
H H49 2 0.4859 0.1404 0.4614 1.0
H H50 2 0.4882 0.3864 0.8550 0.382
H H51 2 0.4926 0.4838 0.9437 0.382
H H52 2 0.4984 0.2240 0.5652 1.0
Au Au53 2 0.2651 0.0571 0.1942 1.0
C C54 2 0.0122 0.3184 0.9515 1.0
C C55 2 0.0453 0.3736 0.0695 1.0
C C56 2 0.0525 0.0501 0.6733 1.0
C C57 2 0.0697 0.1169 0.7817 1.0
C C58 2 0.0823 0.8010 0.0622 1.0
C C59 2 0.1034 0.6311 0.8978 1.0
C C60 2 0.1106 0.2858 0.4286 1.0
C C61 2 0.1193 0.7113 0.3382 1.0
C C62 2 0.1682 0.0710 0.8779 1.0
C C63 2 0.1981 0.7491 0.9109 1.0
C C64 2 0.2085 0.6468 0.4159 1.0
C C65 2 0.2119 0.0484 0.6585 1.0
C C66 2 0.2235 0.8049 0.3003 1.0
C C67 2 0.2278 0.3534 0.3835 1.0
C C68 2 0.2347 0.8054 0.0286 1.0
C C69 2 0.3009 0.4966 0.7149 0.618
C C70 2 0.3115 0.0032 0.7513 1.0
C C71 2 0.3180 0.4400 0.6960 0.382
C C72 2 0.3270 0.7186 0.5114 1.0
C C73 2 0.3286 0.0688 0.8606 1.0
C C74 2 0.3462 0.8784 0.3977 1.0
C C75 2 0.3760 0.3254 0.2593 1.0
C C76 2 0.4400 0.5250 0.7850 0.382
C C77 2 0.4408 0.8104 0.4740 1.0
C C78 2 0.4680 0.5191 0.7870 0.618
C C79 2 0.4790 0.5340 0.1230 0.382
C C80 2 0.4960 0.5899 0.1786 0.618
S S81 2 0.4130 0.2257 0.1723 1.0
N N82 2 0.4305 0.4290 0.2737 1.0
O O83 2 0.2734 0.2778 0.3143 1.0
]
|
[0.222,0.383,0.244,0.248,0.378,0.226,0.162,0.246,0.246,0.314,0.135,0.16,0.417,0.272,0.409,0.461,0.191,0.248,0.519,0.537,1.0,0.666,0.607,0.604,0.583,0.582,0.516,0.486,0.483,0.478,0.455,0.45,0.441,0.434,0.424,0.418,0.412,0.404,0.402,0.4]
|
COD
|
2221049
|
H8K2O18P4Pt2
|
data_[K4P8H16Pt4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8852]
_cell_length_b [7.9657]
_cell_length_c [13.7739]
_cell_angle_alpha [82.3580]
_cell_angle_beta [81.5090]
_cell_angle_gamma [65.5280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KP2H4PtO9]
_chemical_formula_sum '[K4 P8 H16 Pt4 O36]'
_cell_volume [776.3187]
_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 2 0.1242 0.6343 0.6326 1.0
K K1 2 0.3845 0.8116 0.9086 1.0
P P2 2 0.1056 0.1415 0.0974 1.0
P P3 2 0.1408 0.1187 0.6051 1.0
P P4 2 0.3082 0.3720 0.8561 1.0
P P5 2 0.3619 0.3051 0.3619 1.0
H H6 2 0.0450 0.6280 0.4150 1.0
H H7 2 0.0500 0.9300 0.8380 1.0
H H8 2 0.2070 0.7190 0.1410 1.0
H H9 2 0.2260 0.5820 0.2058 1.0
H H10 2 0.2660 0.8250 0.3440 1.0
H H11 2 0.4340 0.7010 0.3240 1.0
H H12 2 0.4800 0.8960 0.1070 1.0
H H13 2 0.4860 0.6130 0.7170 1.0
Pt Pt14 2 0.0953 0.5353 0.0522 1.0
Pt Pt15 2 0.4545 0.9078 0.4505 1.0
O O16 2 0.0097 0.0893 0.6883 1.0
O O17 2 0.0110 0.1982 0.9999 1.0
O O18 2 0.0246 0.3003 0.5431 1.0
O O19 2 0.0530 0.8330 0.8184 1.0
O O20 2 0.1067 0.4093 0.8378 1.0
O O21 2 0.1972 0.4742 0.3322 1.0
O O22 2 0.2059 0.2693 0.1068 1.0
O O23 2 0.2168 0.9588 0.5372 1.0
O O24 2 0.2456 0.9442 0.0996 1.0
O O25 2 0.2526 0.5993 0.1437 1.0
O O26 2 0.3064 0.1446 0.6392 1.0
O O27 2 0.3103 0.4774 0.9433 1.0
O O28 2 0.3216 0.1304 0.3628 1.0
O O29 2 0.3607 0.7536 0.3714 1.0
O O30 2 0.4038 0.4326 0.7638 1.0
O O31 2 0.4078 0.1592 0.8832 1.0
O O32 2 0.4151 0.3216 0.4630 1.0
O O33 2 0.4660 0.7239 0.7170 1.0
]
|
[0.321,0.327,0.427,0.423,0.415,0.586,0.422,0.416,0.159,0.427,0.162,0.145,0.423,0.149,0.546,0.496,0.457,0.27,0.686,0.459,1.0,0.994,0.959,0.72,0.675,0.673,0.625,0.606,0.527,0.504,0.504,0.45,0.443,0.437,0.423,0.416,0.403,0.393,0.39,0.384]
|
COD
|
2227263
|
C21H42ClN5NiO8
|
data_[Ni2H84C42N10Cl2O16]
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 [P-1]
_cell_length_a [9.5236]
_cell_length_b [10.1766]
_cell_length_c [15.3372]
_cell_angle_alpha [92.8990]
_cell_angle_beta [107.3880]
_cell_angle_gamma [106.5160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH42C21N5ClO8]
_chemical_formula_sum '[Ni2 H84 C42 N10 Cl2 O16]'
_cell_volume [1344.9905]
_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 0.4443 0.2640 0.2266 1.0
H H1 2 0.0092 0.7778 0.4503 1.0
H H2 2 0.0134 0.8754 0.1880 1.0
H H3 2 0.0427 0.0260 0.0967 1.0
H H4 2 0.0483 0.6908 0.5334 1.0
H H5 2 0.0593 0.2523 0.0609 1.0
H H6 2 0.0876 0.1312 0.1894 1.0
H H7 2 0.0961 0.7682 0.2352 1.0
H H8 2 0.0967 0.8006 0.1343 1.0
H H9 2 0.1210 0.4342 0.0002 1.0
H H10 2 0.1486 0.7955 0.8321 1.0
H H11 2 0.1532 0.5480 0.0858 1.0
H H12 2 0.1692 0.0557 0.3227 1.0
H H13 2 0.1765 0.2861 0.6943 1.0
H H14 2 0.1857 0.7980 0.5091 1.0
H H15 2 0.1890 0.2023 0.0349 1.0
H H16 2 0.2069 0.4638 0.8191 1.0
H H17 2 0.2070 0.9340 0.7906 1.0
H H18 2 0.2373 0.3773 0.1888 1.0
H H19 2 0.2388 0.9411 0.3684 1.0
H H20 2 0.2396 0.5861 0.0113 1.0
H H21 2 0.2749 0.2120 0.7673 1.0
H H22 2 0.2850 0.0349 0.1295 1.0
H H23 2 0.3016 0.5473 0.7046 1.0
H H24 2 0.3041 0.3896 0.8928 1.0
H H25 2 0.3044 0.1703 0.4930 1.0
H H26 2 0.3248 0.2565 0.6796 1.0
H H27 2 0.3255 0.4209 0.5937 1.0
H H28 2 0.3344 0.2903 0.3533 1.0
H H29 2 0.3528 0.6530 0.5692 1.0
H H30 2 0.3752 0.5508 0.8883 1.0
H H31 2 0.3793 0.8615 0.1850 1.0
H H32 2 0.3801 0.8278 0.2859 1.0
H H33 2 0.3813 0.4323 0.0588 1.0
H H34 2 0.3933 0.0580 0.5164 1.0
H H35 2 0.4118 0.6060 0.2194 1.0
H H36 2 0.4350 0.1190 0.9947 1.0
H H37 2 0.4611 0.5951 0.5258 1.0
H H38 2 0.4677 0.6684 0.1380 1.0
H H39 2 0.4856 0.9746 0.2739 1.0
H H40 2 0.4898 0.2191 0.5325 1.0
H H41 2 0.4917 0.5381 0.3531 1.0
H H42 2 0.4951 0.1043 0.3949 1.0
C C43 2 0.0787 0.8886 0.5751 1.0
C C44 2 0.0807 0.7801 0.5119 1.0
C C45 2 0.1011 0.8401 0.1950 1.0
C C46 2 0.1245 0.1067 0.1388 1.0
C C47 2 0.1553 0.2276 0.0867 1.0
C C48 2 0.1996 0.5125 0.0446 1.0
C C49 2 0.2398 0.8764 0.8379 1.0
C C50 2 0.2539 0.9596 0.2383 1.0
C C51 2 0.2577 0.0191 0.3328 1.0
C C52 2 0.2808 0.2817 0.7257 1.0
C C53 2 0.2925 0.9599 0.9323 1.0
C C54 2 0.3110 0.4603 0.8517 1.0
C C55 2 0.3327 0.4644 0.1017 1.0
C C56 2 0.3644 0.8257 0.8192 1.0
C C57 2 0.3841 0.4236 0.7815 1.0
C C58 2 0.3865 0.9006 0.2465 1.0
C C59 2 0.3970 0.1463 0.4929 1.0
C C60 2 0.4025 0.1328 0.3939 1.0
C C61 2 0.4177 0.4962 0.6335 1.0
C C62 2 0.4449 0.6208 0.5843 1.0
C C63 2 0.4547 0.5866 0.1706 1.0
N N64 2 0.0764 0.9736 0.6246 1.0
N N65 2 0.2681 0.0707 0.1774 1.0
N N66 2 0.2777 0.3471 0.1503 1.0
N N67 2 0.3934 0.5353 0.7209 1.0
N N68 2 0.4176 0.2667 0.3564 1.0
Cl Cl69 2 0.1101 0.4842 0.3370 1.0
O O70 2 0.0232 0.5080 0.6420 1.0
O O71 2 0.0676 0.4372 0.2404 1.0
O O72 2 0.1767 0.3921 0.3906 1.0
O O73 2 0.2239 0.6171 0.3592 1.0
O O74 2 0.2420 0.9230 0.9934 1.0
O O75 2 0.3626 0.8077 0.7374 1.0
O O76 2 0.3996 0.0801 0.9401 1.0
O O77 2 0.4654 0.7981 0.8844 1.0
]
|
[0.224,0.221,0.114,0.472,0.264,0.468,0.352,0.264,0.247,0.267,0.501,0.476,0.136,0.259,0.365,0.46,0.385,0.151,0.391,0.381,1.0,0.829,0.8,0.696,0.69,0.677,0.652,0.65,0.633,0.617,0.584,0.549,0.541,0.494,0.486,0.465,0.461,0.394,0.393,0.386]
|
COD
|
2017340
|
C20H21N3O7S
|
data_[H84C80S4N12O28]
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 [8.7174]
_cell_length_b [20.1160]
_cell_length_c [11.8827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C20SN3O7]
_chemical_formula_sum '[H84 C80 S4 N12 O28]'
_cell_volume [2067.5598]
_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 0.0168 0.2048 1.0
H H1 4 0.0304 0.1975 0.3679 1.0
H H2 4 0.0700 0.6443 0.6980 1.0
H H3 4 0.1050 0.6517 0.9973 1.0
H H4 4 0.1209 0.0272 0.6639 1.0
H H5 4 0.1350 0.1138 0.1330 1.0
H H6 4 0.1350 0.1803 0.1923 1.0
H H7 4 0.1540 0.0699 0.9470 1.0
H H8 4 0.1867 0.5379 0.4493 1.0
H H9 4 0.1920 0.7255 0.4170 1.0
H H10 4 0.2323 0.2130 0.9670 1.0
H H11 4 0.2451 0.5293 0.5816 1.0
H H12 4 0.2620 0.0498 0.5410 1.0
H H13 4 0.3457 0.5001 0.4891 1.0
H H14 4 0.3776 0.5461 0.8247 1.0
H H15 4 0.3860 0.1384 0.4655 1.0
H H16 4 0.3862 0.6032 0.3057 1.0
H H17 4 0.4285 0.2407 0.1099 1.0
H H18 4 0.4490 0.6548 0.7342 1.0
H H19 4 0.4618 0.6763 0.1698 1.0
H H20 4 0.4627 0.0078 0.8055 1.0
C C21 4 0.0005 0.6522 0.1381 1.0
C C22 4 0.0071 0.5442 0.2360 1.0
C C23 4 0.0383 0.1126 0.2695 1.0
C C24 4 0.0815 0.6251 0.0590 1.0
C C25 4 0.0900 0.5181 0.1580 1.0
C C26 4 0.1319 0.5577 0.0666 1.0
C C27 4 0.1901 0.6789 0.5955 1.0
C C28 4 0.2405 0.5083 0.5068 1.0
C C29 4 0.3374 0.2069 0.9557 1.0
C C30 4 0.3538 0.6887 0.5788 1.0
C C31 4 0.3670 0.0427 0.4070 1.0
C C32 4 0.3748 0.1811 0.8526 1.0
C C33 4 0.3909 0.7148 0.4759 1.0
C C34 4 0.4110 0.5011 0.8265 1.0
C C35 4 0.4153 0.1089 0.4095 1.0
C C36 4 0.4486 0.5878 0.2510 1.0
C C37 4 0.4536 0.2234 0.0401 1.0
C C38 4 0.4731 0.6722 0.6642 1.0
C C39 4 0.4936 0.6311 0.1703 1.0
C C40 4 0.4954 0.5220 0.2512 1.0
S S41 4 0.2241 0.1610 0.7440 1.0
N N42 4 0.1149 0.1379 0.1907 1.0
N N43 4 0.2176 0.5380 0.9867 1.0
N N44 4 0.2744 0.0217 0.4892 1.0
O O45 4 0.0819 0.6969 0.5262 1.0
O O46 4 0.1193 0.1172 0.7981 1.0
O O47 4 0.1476 0.2221 0.7060 1.0
O O48 4 0.1603 0.0522 0.0073 1.0
O O49 4 0.1709 0.6482 0.6910 1.0
O O50 4 0.2823 0.7318 0.3895 1.0
O O51 4 0.2959 0.1267 0.6571 1.0
]
|
[0.304,0.248,0.34,0.351,0.271,0.316,0.513,0.284,0.256,0.427,0.577,0.196,0.401,0.623,0.388,0.227,0.178,0.445,0.165,0.399,1.0,0.965,0.606,0.593,0.54,0.499,0.435,0.382,0.356,0.344,0.323,0.278,0.251,0.243,0.236,0.235,0.223,0.223,0.22,0.22]
|
COD
|
2229248
|
C16H9NO5S
|
data_[H36C64S4N4O20]
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 [7.2370]
_cell_length_b [16.1710]
_cell_length_c [11.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C16SNO5]
_chemical_formula_sum '[H36 C64 S4 N4 O20]'
_cell_volume [1341.4195]
_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 0.0080 0.2230 0.4710 1.0
H H1 4 0.0180 0.1108 0.2118 1.0
H H2 4 0.0552 0.1130 0.6590 1.0
H H3 4 0.0819 0.0190 0.3661 1.0
H H4 4 0.1297 0.6428 0.4952 1.0
H H5 4 0.2475 0.1553 0.8389 1.0
H H6 4 0.3105 0.6057 0.6774 1.0
H H7 4 0.3510 0.5390 0.0680 1.0
H H8 4 0.4910 0.7174 0.5521 1.0
C C9 4 0.0019 0.0027 0.2920 1.0
C C10 4 0.0343 0.5566 0.2998 1.0
C C11 4 0.0790 0.0762 0.7235 1.0
C C12 4 0.1484 0.5329 0.4118 1.0
C C13 4 0.1828 0.5887 0.5074 1.0
C C14 4 0.1927 0.1015 0.8304 1.0
C C15 4 0.2288 0.0480 0.9281 1.0
C C16 4 0.2618 0.2241 0.4696 1.0
C C17 4 0.2892 0.5668 0.6153 1.0
C C18 4 0.2975 0.6379 0.1148 1.0
C C19 4 0.3401 0.0702 0.0439 1.0
C C20 4 0.3696 0.0139 0.1369 1.0
C C21 4 0.4269 0.6139 0.2278 1.0
C C22 4 0.4427 0.2249 0.0104 1.0
C C23 4 0.4603 0.6656 0.3210 1.0
C C24 4 0.4829 0.0354 0.2544 1.0
S S25 4 0.3917 0.7353 0.8511 1.0
N N26 4 0.4277 0.1470 0.0711 1.0
O O27 4 0.1270 0.2464 0.5178 1.0
O O28 4 0.2130 0.7061 0.1034 1.0
O O29 4 0.2537 0.1692 0.4001 1.0
O O30 4 0.2774 0.5859 0.0305 1.0
O O31 4 0.4971 0.0152 0.6616 1.0
]
|
[0.314,0.31,0.3,0.286,0.334,0.413,0.31,0.188,0.283,0.211,0.651,0.626,0.2,0.378,0.296,0.347,0.777,0.404,0.627,0.351,1.0,0.973,0.856,0.497,0.445,0.363,0.362,0.317,0.298,0.257,0.243,0.239,0.233,0.217,0.213,0.207,0.195,0.193,0.188,0.182]
|
COD
|
2213922
|
C7H8O4
|
data_[H32C28O16]
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 [5.2310]
_cell_length_b [9.4010]
_cell_length_c [15.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C7O4]
_chemical_formula_sum '[H32 C28 O16]'
_cell_volume [742.3212]
_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 0.0438 0.4887 0.2069 1.0
H H1 4 0.0600 0.0510 0.6000 1.0
H H2 4 0.0602 0.5536 0.3024 1.0
H H3 4 0.0762 0.6533 0.2193 1.0
H H4 4 0.0940 0.7960 0.6330 1.0
H H5 4 0.0980 0.7240 0.7908 1.0
H H6 4 0.1537 0.2134 0.9850 1.0
H H7 4 0.2001 0.2059 0.4939 1.0
C C8 4 0.0050 0.4702 0.6576 1.0
C C9 4 0.0125 0.1045 0.8804 1.0
C C10 4 0.1012 0.8553 0.8858 1.0
C C11 4 0.1209 0.5616 0.2426 1.0
C C12 4 0.1400 0.1234 0.9599 1.0
C C13 4 0.2281 0.8719 0.9652 1.0
C C14 4 0.2464 0.0070 0.0012 1.0
O O15 4 0.0892 0.7206 0.8498 1.0
O O16 4 0.0972 0.7137 0.6658 1.0
O O17 4 0.1104 0.4545 0.7413 1.0
O O18 4 0.1225 0.9694 0.5787 1.0
]
|
[0.199,0.252,0.43,0.273,0.452,0.337,0.414,0.21,0.467,0.404,0.167,0.938,0.376,0.914,0.978,0.343,0.392,0.396,0.468,0.479,1.0,0.696,0.435,0.37,0.306,0.302,0.262,0.257,0.193,0.19,0.187,0.161,0.161,0.158,0.153,0.152,0.147,0.147,0.142,0.133]
|
COD
|
2010924
|
C25H29Cl5I6N4Si
|
data_[Si4H116C100I24N16Cl20]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [16.2410]
_cell_length_b [16.2410]
_cell_length_c [15.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [SiH29C25I6N4Cl5]
_chemical_formula_sum '[Si4 H116 C100 I24 N16 Cl20]'
_cell_volume [4011.9429]
_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
[
Si Si0 4 0.0000 0.0000 0.2476 1.0
H H1 16 0.0243 0.1552 0.8498 1.0
H H2 16 0.0245 0.7114 0.1505 1.0
H H3 16 0.0949 0.1282 0.3430 1.0
H H4 16 0.0982 0.6036 0.7235 1.0
H H5 16 0.1211 0.3454 0.3077 1.0
H H6 16 0.1374 0.3100 0.2111 1.0
H H7 16 0.1822 0.7739 0.3440 1.0
H H8 8 0.0425 0.4278 0.5000 0.5
C C9 16 0.0176 0.8300 0.1908 1.0
C C10 16 0.0469 0.7504 0.1904 1.0
C C11 16 0.1070 0.8655 0.3031 1.0
C C12 16 0.1091 0.7265 0.7517 1.0
C C13 16 0.1390 0.7869 0.3042 1.0
C C14 16 0.1396 0.3593 0.2482 1.0
C C15 8 0.0146 0.5293 0.0000 0.5
I I16 8 0.0034 0.2474 0.5000 1.0
I I17 8 0.1443 0.1860 0.0000 1.0
I I18 8 0.1772 0.2867 0.5000 1.0
N N19 16 0.0465 0.8882 0.2474 1.0
Cl Cl20 16 0.0080 0.5250 0.9047 0.5
Cl Cl21 8 0.0443 0.3774 0.0000 0.5
Cl Cl22 4 0.0000 0.0000 0.1068 1.0
Cl Cl23 4 0.0000 0.0000 0.3884 1.0
]
|
[0.346,0.721,0.527,0.493,0.171,0.936,0.548,0.962,0.364,0.836,0.418,0.338,0.674,0.464,0.841,0.645,0.459,0.547,0.798,0.654,1.0,0.483,0.39,0.347,0.34,0.327,0.321,0.288,0.27,0.268,0.202,0.198,0.185,0.184,0.177,0.174,0.174,0.162,0.16,0.154]
|
COD
|
2204156
|
C13H10O2
|
data_[H80C104O16]
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 [10.0406]
_cell_length_b [13.4200]
_cell_length_c [15.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C13O2]
_chemical_formula_sum '[H80 C104 O16]'
_cell_volume [2026.5626]
_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 0.0012 0.6422 0.8658 1.0
H H1 8 0.0414 0.0830 0.4175 1.0
H H2 8 0.0489 0.6460 0.2902 1.0
H H3 8 0.0641 0.0843 0.9102 1.0
H H4 8 0.0672 0.2187 0.0637 1.0
H H5 8 0.0756 0.2284 0.3394 1.0
H H6 8 0.1085 0.0396 0.1767 1.0
H H7 8 0.1525 0.0192 0.6753 1.0
H H8 8 0.2117 0.5301 0.9343 1.0
H H9 8 0.2199 0.7413 0.7751 1.0
C C10 8 0.0414 0.0262 0.8801 1.0
C C11 8 0.0852 0.5172 0.6449 1.0
C C12 8 0.0887 0.1508 0.6215 1.0
C C13 8 0.1243 0.0959 0.3924 1.0
C C14 8 0.1295 0.2334 0.5803 1.0
C C15 8 0.1308 0.6331 0.3167 1.0
C C16 8 0.1442 0.1824 0.3455 1.0
C C17 8 0.1487 0.5459 0.3653 1.0
C C18 8 0.1812 0.0763 0.6460 1.0
C C19 8 0.1892 0.5885 0.6266 1.0
C C20 8 0.2264 0.0283 0.4024 1.0
C C21 8 0.2331 0.7495 0.5613 1.0
C C22 8 0.2334 0.7005 0.3074 1.0
O O23 8 0.1465 0.6735 0.5856 1.0
O O24 8 0.1828 0.6789 0.0269 1.0
]
|
[0.265,0.318,0.196,0.188,0.281,0.302,0.397,0.404,0.56,0.246,0.25,0.481,0.56,0.246,0.491,0.22,0.499,0.531,0.338,0.501,1.0,0.883,0.727,0.59,0.513,0.497,0.386,0.316,0.227,0.198,0.192,0.192,0.176,0.157,0.157,0.155,0.153,0.139,0.133,0.132]
|
COD
|
2201182
|
C8H4N2
|
data_[H4C8N2]
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 [P-1]
_cell_length_a [3.7923]
_cell_length_b [6.4680]
_cell_length_c [7.5040]
_cell_angle_alpha [113.0990]
_cell_angle_beta [94.4120]
_cell_angle_gamma [97.1280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2C4N]
_chemical_formula_sum '[H4 C8 N2]'
_cell_volume [166.3990]
_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 0.0420 0.1130 0.3050 1.0
H H1 2 0.2420 0.2810 0.6530 1.0
C C2 2 0.0251 0.2717 0.3886 1.0
C C3 2 0.1172 0.5945 0.6983 1.0
C C4 2 0.1421 0.3664 0.5875 1.0
C C5 2 0.2402 0.6929 0.9020 0.5
N N6 2 0.2402 0.6929 0.9020 0.5
C C7 2 0.3426 0.7754 0.0717 0.5
N N8 2 0.3426 0.7754 0.0717 0.5
]
|
[0.324,0.284,0.29,0.338,0.602,0.265,0.542,0.345,0.168,0.171,0.309,0.339,0.309,0.458,0.672,0.527,0.598,0.385,0.583,0.835,1.0,0.613,0.389,0.262,0.238,0.235,0.235,0.232,0.19,0.168,0.156,0.138,0.132,0.126,0.126,0.125,0.12,0.11,0.103,0.093]
|
COD
|
2011622
|
C6H19Cl2N3Ti
|
data_[Ti4H76C24N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [8.3083]
_cell_length_b [11.5075]
_cell_length_c [13.3600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH19C6N3Cl2]
_chemical_formula_sum '[Ti4 H76 C24 N12 Cl8]'
_cell_volume [1270.2430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2761 0.7252 0.7425 1
H H1 4 0.0090 0.0630 0.5740 1
H H2 4 0.0120 0.2220 0.8670 1
H H3 4 0.0280 0.0620 0.6990 1
H H4 4 0.0390 0.1920 0.6280 1
H H5 4 0.0430 0.6820 0.5330 1
H H6 4 0.0530 0.1000 0.8940 1
H H7 4 0.1680 0.0480 0.1030 1
H H8 4 0.2180 0.0400 0.3150 1
H H9 4 0.2260 0.6460 0.9120 1
H H10 4 0.2350 0.0490 0.4320 1
H H11 4 0.2790 0.5390 0.5290 1
H H12 4 0.3200 0.2240 0.7870 1
H H13 4 0.3480 0.5020 0.6340 1
H H14 4 0.3490 0.0850 0.7730 1
H H15 4 0.3510 0.2410 0.1090 1
H H16 4 0.3810 0.0050 0.3740 1
H H17 4 0.3840 0.1280 0.5840 1
H H18 4 0.4590 0.1610 0.8630 1
H H19 4 0.4910 0.7230 0.9330 1
C C20 4 0.0150 0.6073 0.8652 1
C C21 4 0.0282 0.6557 0.6010 1
C C22 4 0.2492 0.5191 0.6004 1
C C23 4 0.2588 0.0047 0.3685 1
C C24 4 0.3962 0.1603 0.7884 1
C C25 4 0.4305 0.2019 0.6145 1
N N26 4 0.1858 0.6192 0.6482 1
N N27 4 0.1926 0.6143 0.8663 1
N N28 4 0.4904 0.6895 0.7835 1
Cl Cl29 4 0.1511 0.6285 0.3290 1
Cl Cl30 4 0.3224 0.6332 0.1170 1
]
|
[0.146,0.148,0.295,0.406,0.416,0.356,0.461,0.239,0.298,0.316,0.541,0.556,0.355,0.333,0.217,0.425,0.227,0.441,0.614,0.614,1.0,0.858,0.816,0.776,0.699,0.682,0.664,0.654,0.642,0.61,0.594,0.587,0.586,0.573,0.563,0.562,0.541,0.534,0.518,0.515]
|
COD
|
2018121
|
C13H21AmN3O8
|
data_[Am4H84C52N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Am 1.3000 1.7500 1.1683
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 [9.5421]
_cell_length_b [13.2830]
_cell_length_c [16.7595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AmH21C13N3O8]
_chemical_formula_sum '[Am4 H84 C52 N12 O32]'
_cell_volume [1806.7986]
_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
[
Am Am0 4 0.1301 0.6741 0.4586 1.0
H H1 4 0.0584 0.0983 0.3894 1.0
H H2 4 0.0815 0.5683 0.7934 1.0
H H3 4 0.1112 0.2066 0.8094 1.0
H H4 4 0.1842 0.0809 0.7337 1.0
H H5 4 0.2368 0.5194 0.0119 1.0
H H6 4 0.2433 0.0564 0.5932 1.0
H H7 4 0.2435 0.6598 0.2077 1.0
H H8 4 0.2623 0.6097 0.2946 1.0
H H9 4 0.2660 0.2209 0.3242 1.0
H H10 4 0.2709 0.6706 0.7760 1.0
H H11 4 0.2861 0.5821 0.7103 1.0
H H12 4 0.3040 0.0738 0.9023 1.0
H H13 4 0.3276 0.0842 0.0908 1.0
H H14 4 0.3389 0.1533 0.7485 1.0
H H15 4 0.3535 0.1110 0.4664 1.0
H H16 4 0.3586 0.1617 0.2202 1.0
H H17 4 0.3597 0.1868 0.5475 1.0
H H18 4 0.3731 0.5538 0.9043 1.0
H H19 4 0.3885 0.0348 0.3387 1.0
H H20 4 0.4707 0.6910 0.1987 1.0
H H21 4 0.4774 0.0608 0.0840 1.0
C C22 4 0.0328 0.1996 0.4795 1.0
C C23 4 0.0595 0.0470 0.2004 1.0
C C24 4 0.1195 0.1243 0.4552 1.0
C C25 4 0.1471 0.5332 0.7708 1.0
C C26 4 0.2228 0.2101 0.8191 1.0
C C27 4 0.2321 0.0503 0.5312 1.0
C C28 4 0.2670 0.5980 0.7616 1.0
C C29 4 0.2679 0.1323 0.7723 1.0
C C30 4 0.3035 0.1306 0.5030 1.0
C C31 4 0.3303 0.5260 0.8408 1.0
C C32 4 0.3456 0.1278 0.8784 1.0
C C33 4 0.4677 0.6289 0.3015 1.0
C C34 4 0.4789 0.6533 0.5619 1.0
N N35 4 0.3065 0.6333 0.2637 1.0
N N36 4 0.4347 0.0865 0.1150 1.0
N N37 4 0.4659 0.1645 0.2452 1.0
O O38 4 0.0933 0.5609 0.3325 1.0
O O39 4 0.1118 0.2484 0.0533 1.0
O O40 4 0.1228 0.7101 0.0730 1.0
O O41 4 0.1312 0.5731 0.5251 1.0
O O42 4 0.1315 0.1001 0.1695 1.0
O O43 4 0.1333 0.7244 0.8931 1.0
O O44 4 0.3904 0.6078 0.4841 1.0
O O45 4 0.4102 0.7172 0.5872 1.0
]
|
[0.436,0.377,0.496,0.255,0.262,0.464,0.348,0.233,0.386,0.586,0.663,0.368,0.511,0.254,0.662,0.467,0.417,0.592,0.511,0.428,1.0,0.916,0.91,0.876,0.84,0.836,0.823,0.798,0.696,0.667,0.624,0.615,0.608,0.562,0.56,0.552,0.55,0.546,0.535,0.521]
|
COD
|
2219171
|
C8H14Cu2O13
|
data_[Cu8H56C32O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8835]
_cell_length_b [8.7700]
_cell_length_c [18.8140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H14C8O13]
_chemical_formula_sum '[Cu8 H56 C32 O52]'
_cell_volume [1451.5233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0160 0.6441 0.1974 1.0
Cu Cu1 4 0.4511 0.0719 0.1951 1.0
H H2 4 0.0682 0.1703 0.1060 1.0
H H3 4 0.0981 0.0140 0.8903 1.0
H H4 4 0.1030 0.7010 0.0691 1.0
H H5 4 0.1140 0.5670 0.9536 1.0
H H6 4 0.1490 0.6650 0.6052 1.0
H H7 4 0.2380 0.2420 0.4502 1.0
H H8 4 0.2420 0.1620 0.5134 1.0
H H9 4 0.2540 0.6260 0.9835 1.0
H H10 4 0.2800 0.0660 0.0636 1.0
H H11 4 0.3437 0.5533 0.1160 1.0
H H12 4 0.3550 0.5710 0.5582 1.0
H H13 4 0.3950 0.6570 0.4448 1.0
H H14 4 0.4838 0.2317 0.3824 1.0
H H15 4 0.4950 0.2330 0.0091 1.0
C C16 4 0.0001 0.1717 0.6793 1.0
C C17 4 0.0066 0.6841 0.3630 1.0
C C18 4 0.1081 0.5730 0.3613 1.0
C C19 4 0.2361 0.5732 0.3176 1.0
C C20 4 0.3020 0.1406 0.3126 1.0
C C21 4 0.4383 0.5354 0.1450 1.0
C C22 4 0.4550 0.1112 0.6850 1.0
C C23 4 0.4570 0.1438 0.3539 1.0
O O24 4 0.0082 0.6712 0.7545 1.0
O O25 4 0.0151 0.0501 0.6441 1.0
O O26 4 0.0870 0.7395 0.6033 1.0
O O27 4 0.1772 0.5741 0.9939 1.0
O O28 4 0.1953 0.1770 0.3477 1.0
O O29 4 0.2162 0.5982 0.2513 1.0
O O30 4 0.2668 0.2474 0.4963 1.0
O O31 4 0.2784 0.1038 0.2474 1.0
O O32 4 0.3104 0.5132 0.5866 1.0
O O33 4 0.3659 0.5476 0.3526 1.0
O O34 4 0.4121 0.7061 0.4848 1.0
O O35 4 0.4171 0.2291 0.6489 1.0
O O36 4 0.4947 0.6158 0.7486 1.0
]
|
[0.105,0.249,0.237,0.225,0.323,0.457,0.508,0.484,0.47,0.518,0.403,0.673,0.651,0.319,0.396,0.47,0.59,0.372,0.4,0.619,1.0,0.933,0.797,0.733,0.583,0.576,0.573,0.513,0.475,0.465,0.451,0.451,0.44,0.433,0.394,0.386,0.38,0.376,0.366,0.362]
|
COD
|
2235354
|
C17H12BrClN2O
|
data_[H24C34Br2N4Cl2O2]
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
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 [6.7590]
_cell_length_b [10.0610]
_cell_length_c [12.2630]
_cell_angle_alpha [109.0800]
_cell_angle_beta [94.5210]
_cell_angle_gamma [93.0980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C17BrN2ClO]
_chemical_formula_sum '[H24 C34 Br2 N4 Cl2 O2]'
_cell_volume [782.8233]
_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 0.0186 0.1408 0.6125 1.0
H H1 2 0.0626 0.4541 0.6107 1.0
H H2 2 0.0890 0.9541 0.0541 1.0
H H3 2 0.1666 0.4399 0.9454 1.0
H H4 2 0.1735 0.9535 0.8438 1.0
H H5 2 0.2060 0.6517 0.7585 1.0
H H6 2 0.2389 0.7649 0.2835 1.0
H H7 2 0.2582 0.4783 0.3110 1.0
H H8 2 0.2711 0.2569 0.1693 1.0
H H9 2 0.4013 0.6738 0.4601 1.0
H H10 2 0.4587 0.1766 0.1837 1.0
H H11 2 0.4800 0.3243 0.8260 1.0
C C12 2 0.0019 0.8771 0.3193 1.0
C C13 2 0.0669 0.9334 0.1209 1.0
C C14 2 0.0906 0.0105 0.8182 1.0
C C15 2 0.1211 0.0411 0.7197 1.0
C C16 2 0.1564 0.8215 0.2571 1.0
C C17 2 0.1916 0.8479 0.1560 1.0
C C18 2 0.2005 0.4689 0.6257 1.0
C C19 2 0.2091 0.4007 0.0013 1.0
C C20 2 0.2865 0.5870 0.7145 1.0
C C21 2 0.3172 0.3745 0.5602 1.0
C C22 2 0.3557 0.7890 0.0884 1.0
C C23 2 0.3841 0.3206 0.9816 1.0
C C24 2 0.3960 0.4906 0.3274 1.0
C C25 2 0.4145 0.2593 0.1680 1.0
C C26 2 0.4806 0.6079 0.4166 1.0
C C27 2 0.4894 0.6092 0.7381 1.0
C C28 2 0.4976 0.2937 0.8897 1.0
Br Br29 2 0.3374 0.9676 0.6354 1.0
N N30 2 0.3763 0.8117 0.9878 1.0
N N31 2 0.4642 0.2545 0.0529 1.0
Cl Cl32 2 0.2081 0.2309 0.4441 1.0
O O33 2 0.1149 0.4203 0.0836 1.0
]
|
[0.304,0.272,0.221,0.348,0.286,0.266,0.34,0.237,0.338,0.323,0.327,0.24,0.225,0.299,0.197,0.265,0.306,0.579,0.353,0.548,1.0,0.412,0.354,0.34,0.334,0.313,0.274,0.272,0.265,0.26,0.247,0.247,0.236,0.219,0.212,0.21,0.19,0.171,0.141,0.139]
|
COD
|
2225074
|
C16H13ClO2
|
data_[H52C64Cl4O8]
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 [15.6695]
_cell_length_b [14.1235]
_cell_length_c [5.8455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16ClO2]
_chemical_formula_sum '[H52 C64 Cl4 O8]'
_cell_volume [1293.5399]
_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 0.0140 0.7397 0.7689 1.0
H H1 4 0.0420 0.6547 0.6052 1.0
H H2 4 0.0559 0.1662 0.8248 1.0
H H3 4 0.0567 0.5354 0.2882 1.0
H H4 4 0.1648 0.6915 0.7851 1.0
H H5 4 0.1856 0.5336 0.4877 1.0
H H6 4 0.2328 0.1817 0.9200 1.0
H H7 4 0.2960 0.6839 0.9794 1.0
H H8 4 0.3084 0.0612 0.5212 1.0
H H9 4 0.3284 0.5885 0.5479 1.0
H H10 4 0.3745 0.1849 0.8010 1.0
H H11 4 0.4223 0.6467 0.1704 1.0
H H12 4 0.4511 0.0705 0.4066 1.0
C C13 4 0.0034 0.6734 0.7278 1.0
C C14 4 0.0981 0.6148 0.0193 1.0
C C15 4 0.1049 0.5668 0.2274 1.0
C C16 4 0.1694 0.6589 0.9270 1.0
C C17 4 0.1818 0.5651 0.3443 1.0
C C18 4 0.2472 0.6550 0.0440 1.0
C C19 4 0.2547 0.6089 0.2562 1.0
C C20 4 0.2587 0.1217 0.2318 1.0
C C21 4 0.2771 0.1586 0.0172 1.0
C C22 4 0.3222 0.0875 0.3767 1.0
C C23 4 0.3336 0.6077 0.3930 1.0
C C24 4 0.3612 0.1609 0.9480 1.0
C C25 4 0.4068 0.0921 0.3071 1.0
C C26 4 0.4123 0.6306 0.3255 1.0
C C27 4 0.4269 0.1282 0.0926 1.0
C C28 4 0.4835 0.6307 0.4945 1.0
Cl Cl29 4 0.1532 0.1194 0.3221 1.0
O O30 4 0.0182 0.6149 0.9228 1.0
O O31 4 0.4709 0.6326 0.7007 1.0
]
|
[0.153,0.289,0.931,0.209,0.726,0.287,0.334,0.194,0.375,0.406,0.575,0.397,0.534,0.991,0.511,0.617,0.811,0.753,0.212,0.499,1.0,0.904,0.797,0.671,0.648,0.613,0.601,0.577,0.501,0.457,0.448,0.377,0.376,0.372,0.335,0.313,0.305,0.303,0.289,0.288]
|
COD
|
2235055
|
C29H28F2N2O
|
data_[H112C116N8O4F8]
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 [P2_1/c]
_cell_length_a [10.4160]
_cell_length_b [16.8700]
_cell_length_c [16.0814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C29N2OF2]
_chemical_formula_sum '[H112 C116 N8 O4 F8]'
_cell_volume [2472.0286]
_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 0.0539 0.2173 0.2314 1.0
H H1 4 0.0555 0.6628 0.1883 1.0
H H2 4 0.0808 0.0528 0.9123 1.0
H H3 4 0.0904 0.0803 0.0511 1.0
H H4 4 0.1192 0.0426 0.6405 1.0
H H5 4 0.1270 0.1832 0.6527 1.0
H H6 4 0.1421 0.6963 0.5512 1.0
H H7 4 0.1636 0.6705 0.0394 1.0
H H8 4 0.1785 0.5427 0.3516 1.0
H H9 4 0.1790 0.1923 0.9951 1.0
H H10 4 0.1882 0.0040 0.0885 1.0
H H11 4 0.1997 0.0896 0.8909 1.0
H H12 4 0.2162 0.0806 0.2170 1.0
H H13 4 0.2169 0.5549 0.9633 1.0
H H14 4 0.2832 0.5075 0.8572 1.0
H H15 4 0.2842 0.6572 0.3634 1.0
H H16 4 0.3288 0.7268 0.7840 1.0
H H17 4 0.3301 0.1844 0.9964 1.0
H H18 4 0.3304 0.1036 0.5279 1.0
H H19 4 0.3340 0.5303 0.4405 1.0
H H20 4 0.3386 0.5927 0.7679 1.0
H H21 4 0.3622 0.2412 0.6257 1.0
H H22 4 0.3668 0.0754 0.2171 1.0
H H23 4 0.4426 0.2055 0.3073 1.0
H H24 4 0.4490 0.1571 0.4458 1.0
H H25 4 0.4513 0.1795 0.1619 1.0
H H26 4 0.4665 0.6666 0.6253 1.0
H H27 4 0.4804 0.5295 0.6385 1.0
C C28 4 0.0460 0.1614 0.3381 1.0
C C29 4 0.1112 0.1934 0.2902 1.0
C C30 4 0.1288 0.1278 0.4240 1.0
C C31 4 0.1739 0.7162 0.5104 1.0
C C32 4 0.1848 0.0531 0.9322 1.0
C C33 4 0.1852 0.7046 0.0024 1.0
C C34 4 0.1908 0.0613 0.0841 1.0
C C35 4 0.2017 0.0683 0.6871 1.0
C C36 4 0.2073 0.1533 0.6948 1.0
C C37 4 0.2104 0.6639 0.4567 1.0
C C38 4 0.2290 0.6724 0.9390 1.0
C C39 4 0.2293 0.5290 0.4185 1.0
C C40 4 0.2384 0.5902 0.9273 1.0
C C41 4 0.2571 0.6923 0.3968 1.0
C C42 4 0.2649 0.7249 0.8853 1.0
C C43 4 0.2672 0.1903 0.3296 1.0
C C44 4 0.2677 0.0960 0.1829 1.0
C C45 4 0.2762 0.1255 0.4676 1.0
C C46 4 0.2765 0.1695 0.0293 1.0
C C47 4 0.2784 0.5619 0.8644 1.0
C C48 4 0.3057 0.6930 0.8205 1.0
C C49 4 0.3116 0.6129 0.8110 1.0
C C50 4 0.3197 0.0275 0.7496 1.0
C C51 4 0.3286 0.1906 0.7629 1.0
C C52 4 0.3386 0.2201 0.2730 1.0
C C53 4 0.3472 0.1581 0.4176 1.0
C C54 4 0.3533 0.2017 0.1280 1.0
C C55 4 0.4417 0.0609 0.8193 1.0
C C56 4 0.4495 0.1427 0.8273 1.0
N N57 4 0.2647 0.0827 0.0296 1.0
N N58 4 0.2722 0.1824 0.1785 1.0
O O59 4 0.1934 0.5852 0.4710 1.0
F F60 4 0.0606 0.0930 0.4691 1.0
F F61 4 0.3136 0.5535 0.2413 1.0
]
|
[0.225,0.2,0.304,0.577,0.245,0.224,0.225,0.174,0.296,0.217,0.206,0.296,0.34,0.281,0.447,0.416,0.309,0.224,0.321,0.278,1.0,0.432,0.18,0.162,0.151,0.126,0.123,0.108,0.101,0.08,0.08,0.079,0.075,0.072,0.065,0.064,0.06,0.053,0.052,0.051]
|
COD
|
2221131
|
C17H18AgN5O4S2
|
data_[Ag4H72C68S8N20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [17.0960]
_cell_length_b [5.8166]
_cell_length_c [23.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH18C17S2N5O4]
_chemical_formula_sum '[Ag4 H72 C68 S8 N20 O16]'
_cell_volume [1979.6853]
_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 0.2109 0.1244 0.1918 1.0
H H1 4 0.0061 0.1422 0.1358 1.0
H H2 4 0.0299 0.5949 0.2643 1.0
H H3 4 0.0998 0.6352 0.7322 1.0
H H4 4 0.1088 0.2321 0.8239 1.0
H H5 4 0.1166 0.1632 0.9818 1.0
H H6 4 0.1495 0.7336 0.4109 1.0
H H7 4 0.2103 0.0785 0.4684 1.0
H H8 4 0.2610 0.2029 0.3532 1.0
H H9 4 0.2670 0.7056 0.1094 1.0
H H10 4 0.2901 0.0233 0.6465 1.0
H H11 4 0.2945 0.7319 0.9489 0.563
H H12 4 0.3350 0.6321 0.4966 0.437
H H13 4 0.3451 0.2055 0.5135 0.563
H H14 4 0.3623 0.7175 0.9215 0.563
H H15 4 0.3658 0.6108 0.4434 0.437
H H16 4 0.3752 0.0414 0.5634 0.437
H H17 4 0.3769 0.5864 0.4740 0.563
H H18 4 0.4109 0.5060 0.7554 1.0
H H19 4 0.4176 0.2376 0.9922 0.563
H H20 4 0.4247 0.2261 0.5424 0.437
H H21 4 0.4418 0.6011 0.5222 0.437
H H22 4 0.4525 0.2337 0.5699 0.563
H H23 4 0.4769 0.7039 0.7934 1.0
H H24 4 0.4819 0.0112 0.5884 0.437
C C25 4 0.0005 0.6408 0.0687 1.0
C C26 4 0.0183 0.7179 0.8881 1.0
C C27 4 0.0377 0.0662 0.6040 1.0
C C28 4 0.0917 0.5711 0.2758 1.0
C C29 4 0.0919 0.1963 0.4583 1.0
C C30 4 0.1106 0.6625 0.9157 1.0
C C31 4 0.1330 0.7321 0.2568 1.0
C C32 4 0.1387 0.1241 0.8114 1.0
C C33 4 0.1470 0.0432 0.4502 1.0
C C34 4 0.1644 0.5711 0.1092 1.0
C C35 4 0.2232 0.6976 0.2740 1.0
C C36 4 0.2285 0.1632 0.8289 1.0
C C37 4 0.2702 0.0002 0.8098 1.0
C C38 4 0.3580 0.7400 0.7824 1.0
C C39 4 0.3583 0.7464 0.4606 0.563
C C40 4 0.3832 0.6705 0.4876 0.437
C C41 4 0.3939 0.5766 0.9886 0.437
C C42 4 0.4082 0.1789 0.5243 0.563
C C43 4 0.4214 0.0630 0.5513 0.437
C C44 4 0.4236 0.5910 0.0197 0.563
S S45 4 0.0849 0.7069 0.5649 1.0
S S46 4 0.3808 0.0059 0.8240 1.0
N N47 4 0.1318 0.0987 0.6274 1.0
N N48 4 0.2501 0.5862 0.1233 1.0
N N49 4 0.2745 0.6572 0.7589 1.0
N N50 4 0.3599 0.0729 0.1357 1.0
N N51 4 0.4224 0.6387 0.7764 1.0
O O52 4 0.2762 0.0510 0.0933 1.0
O O53 4 0.3778 0.0290 0.4402 0.437
O O54 4 0.3860 0.2313 0.1790 1.0
O O55 4 0.4178 0.5619 0.6388 1.0
O O56 4 0.4988 0.6410 0.0618 0.563
]
|
[0.923,0.341,0.318,0.438,0.305,0.171,0.408,0.268,0.219,0.969,0.301,0.934,0.401,0.613,0.585,0.752,0.534,0.719,0.534,0.841,1.0,0.895,0.719,0.693,0.637,0.592,0.576,0.459,0.416,0.398,0.397,0.386,0.327,0.326,0.322,0.315,0.295,0.277,0.267,0.256]
|
COD
|
2214036
|
C16H11F3N4O5
|
data_[H44C64N16O20F12]
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 [P2_1/c]
_cell_length_a [12.6700]
_cell_length_b [8.8499]
_cell_length_c [16.9414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C16N4O5F3]
_chemical_formula_sum '[H44 C64 N16 O20 F12]'
_cell_volume [1689.0537]
_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 0.0502 0.0429 0.4150 1.0
H H1 4 0.1071 0.5164 0.2380 1.0
H H2 4 0.1083 0.0218 0.8766 1.0
H H3 4 0.1120 0.1139 0.6774 1.0
H H4 4 0.1713 0.7496 0.6250 1.0
H H5 4 0.2233 0.1042 0.5401 1.0
H H6 4 0.2331 0.7437 0.8403 1.0
H H7 4 0.3885 0.0863 0.0467 1.0
H H8 4 0.3993 0.5100 0.0655 1.0
H H9 4 0.4044 0.6846 0.9666 1.0
H H10 4 0.4712 0.5222 0.6847 1.0
C C11 4 0.0150 0.6493 0.7817 1.0
C C12 4 0.1051 0.0925 0.7310 1.0
C C13 4 0.1213 0.5028 0.9249 1.0
C C14 4 0.1229 0.6071 0.8644 1.0
C C15 4 0.1620 0.6134 0.5262 1.0
C C16 4 0.2117 0.1584 0.8088 1.0
C C17 4 0.2143 0.6825 0.6086 1.0
C C18 4 0.2248 0.0337 0.4999 1.0
C C19 4 0.2264 0.5141 0.4985 1.0
C C20 4 0.2306 0.6743 0.8806 1.0
C C21 4 0.2899 0.2371 0.2888 1.0
C C22 4 0.3296 0.6508 0.6655 1.0
C C23 4 0.3300 0.5345 0.0150 1.0
C C24 4 0.3332 0.6385 0.9559 1.0
C C25 4 0.3440 0.0187 0.0614 1.0
C C26 4 0.3941 0.5470 0.6435 1.0
N N27 4 0.0383 0.6511 0.4687 1.0
N N28 4 0.1800 0.0428 0.9146 1.0
N N29 4 0.2485 0.1336 0.8915 1.0
N N30 4 0.3859 0.7290 0.7512 1.0
O O31 4 0.0119 0.2392 0.0042 1.0
O O32 4 0.0128 0.0937 0.1054 1.0
O O33 4 0.0214 0.7264 0.7242 1.0
O O34 4 0.3381 0.6547 0.2599 1.0
O O35 4 0.4776 0.6765 0.8092 1.0
F F36 4 0.2406 0.1019 0.2633 1.0
F F37 4 0.3086 0.2114 0.7228 1.0
F F38 4 0.3949 0.2146 0.3565 1.0
]
|
[0.297,0.358,0.239,0.277,0.226,0.329,0.392,0.262,0.194,0.391,0.238,0.259,0.163,0.451,0.343,0.556,0.674,0.584,0.614,0.334,1.0,0.477,0.462,0.459,0.4,0.313,0.291,0.227,0.198,0.195,0.18,0.175,0.165,0.157,0.145,0.144,0.137,0.131,0.128,0.126]
|
COD
|
4519430
|
C30H53NO4
|
data_[H106C60N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.2444]
_cell_length_b [7.6716]
_cell_length_c [18.0614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H53C30NO4]
_chemical_formula_sum '[H106 C60 N2 O8]'
_cell_volume [1419.4144]
_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 0.0130 0.3108 0.9978 1.0
H H1 2 0.0145 0.9586 0.8888 1.0
H H2 2 0.0187 0.7292 0.6640 1.0
H H3 2 0.0341 0.9366 0.6686 1.0
H H4 2 0.0360 0.3163 0.5201 1.0
H H5 2 0.0395 0.8221 0.7426 1.0
H H6 2 0.0571 0.5095 0.9872 1.0
H H7 2 0.0635 0.4421 0.5892 1.0
H H8 2 0.0769 0.9146 0.1130 1.0
H H9 2 0.0804 0.2358 0.5981 1.0
H H10 2 0.0844 0.5042 0.4321 1.0
H H11 2 0.0977 0.9941 0.2998 1.0
H H12 2 0.1027 0.1044 0.9284 1.0
H H13 2 0.1107 0.1632 0.4285 1.0
H H14 2 0.1213 0.5182 0.2085 1.0
H H15 2 0.1409 0.0772 0.0711 1.0
H H16 2 0.1428 0.6217 0.2845 1.0
H H17 2 0.1478 0.1877 0.2070 1.0
H H18 2 0.1767 0.7447 0.9110 1.0
H H19 2 0.1921 0.9863 0.5462 1.0
H H20 2 0.1963 0.6198 0.3953 1.0
H H21 2 0.1986 0.4080 0.6923 1.0
H H22 2 0.2132 0.6193 0.5273 1.0
H H23 2 0.2182 0.7198 0.0528 1.0
H H24 2 0.2327 0.9303 0.2651 1.0
H H25 2 0.2327 0.4270 0.8247 1.0
H H26 2 0.2376 0.9193 0.3980 1.0
H H27 2 0.2415 0.9050 0.8677 1.0
H H28 2 0.2535 0.0874 0.6582 1.0
H H29 2 0.2567 0.6661 0.6347 1.0
H H30 2 0.3049 0.8682 0.0919 1.0
H H31 2 0.3061 0.6792 0.7188 1.0
H H32 2 0.3153 0.3699 0.3656 1.0
H H33 2 0.3182 0.3987 0.1403 1.0
H H34 2 0.3234 0.0192 0.9793 1.0
H H35 2 0.3262 0.6608 0.2072 1.0
H H36 2 0.3438 0.9523 0.5281 1.0
H H37 2 0.3512 0.0405 0.3662 1.0
H H38 2 0.3516 0.5610 0.8208 1.0
H H39 2 0.3608 0.2265 0.7515 1.0
H H40 2 0.3698 0.1308 0.1937 1.0
H H41 2 0.3699 0.5601 0.2812 1.0
H H42 2 0.3724 0.2209 0.4791 1.0
H H43 2 0.3870 0.6817 0.9688 1.0
H H44 2 0.4033 0.2201 0.2715 1.0
H H45 2 0.4049 0.0738 0.6364 1.0
H H46 2 0.4078 0.6374 0.6544 1.0
H H47 2 0.4155 0.3506 0.5961 1.0
H H48 2 0.4250 0.5750 0.5202 1.0
H H49 2 0.4440 0.8110 0.9167 1.0
H H50 2 0.4655 0.3791 0.7412 1.0
H H51 2 0.4790 0.8070 0.9954 1.0
H H52 2 0.4830 0.0190 0.8411 1.0
C C53 2 0.0008 0.3333 0.3066 1.0
C C54 2 0.0187 0.9327 0.0036 1.0
C C55 2 0.0791 0.9792 0.9289 1.0
C C56 2 0.0905 0.3347 0.5643 1.0
C C57 2 0.1169 0.9527 0.0660 1.0
C C58 2 0.1500 0.3520 0.2986 1.0
C C59 2 0.1737 0.5216 0.2548 1.0
C C60 2 0.1795 0.5111 0.4232 1.0
C C61 2 0.1912 0.0237 0.2945 1.0
C C62 2 0.2011 0.8693 0.9149 1.0
C C63 2 0.2031 0.1970 0.2527 1.0
C C64 2 0.2054 0.1825 0.4181 1.0
C C65 2 0.2200 0.3554 0.3755 1.0
C C66 2 0.2351 0.3503 0.5414 1.0
C C67 2 0.2400 0.8455 0.0521 1.0
C C68 2 0.2507 0.5214 0.4978 1.0
C C69 2 0.2555 0.0298 0.3717 1.0
C C70 2 0.2791 0.1977 0.4917 1.0
C C71 2 0.2796 0.0408 0.5442 1.0
C C72 2 0.2934 0.4239 0.6816 1.0
C C73 2 0.2977 0.8935 0.9777 1.0
C C74 2 0.3170 0.5507 0.2352 1.0
C C75 2 0.3183 0.6193 0.6715 1.0
C C76 2 0.3187 0.1190 0.6203 1.0
C C77 2 0.3244 0.3202 0.6107 1.0
C C78 2 0.3289 0.4356 0.8216 1.0
C C79 2 0.3449 0.2262 0.2277 1.0
C C80 2 0.3657 0.3996 0.1889 1.0
C C81 2 0.3716 0.3545 0.7486 1.0
C C82 2 0.3878 0.3552 0.8915 1.0
N N83 2 0.4170 0.7884 0.9622 1.0
O O84 2 0.3741 0.4367 0.9510 1.0
O O85 2 0.3847 0.5605 0.4811 1.0
O O86 2 0.4499 0.2171 0.8883 1.0
O O87 2 0.4964 0.9141 0.8241 1.0
]
|
[0.263,0.208,0.257,0.169,0.169,0.192,0.539,0.833,0.16,0.16,0.48,0.404,0.479,0.199,0.4,0.2,0.517,0.362,0.36,0.238,1.0,0.584,0.512,0.411,0.41,0.345,0.314,0.263,0.263,0.262,0.256,0.255,0.252,0.252,0.251,0.247,0.245,0.225,0.222,0.222]
|
COD
|
2018913
|
C30H32CuN6O10
|
data_[Cu2H64C60N12O20]
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 [7.5555]
_cell_length_b [21.9603]
_cell_length_c [10.7206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH32C30(N3O5)2]
_chemical_formula_sum '[Cu2 H64 C60 N12 O20]'
_cell_volume [1576.6579]
_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 0.1189 0.0738 0.7401 1.0
H H2 4 0.1595 0.6568 0.7997 1.0
H H3 4 0.1628 0.1915 0.2864 1.0
H H4 4 0.1706 0.7463 0.9419 1.0
H H5 4 0.1744 0.0156 0.6753 1.0
H H6 4 0.1827 0.0259 0.4593 1.0
H H7 4 0.2200 0.1795 0.6809 1.0
H H8 4 0.2203 0.1787 0.1141 1.0
H H9 4 0.2471 0.5796 0.3698 1.0
H H10 4 0.2672 0.5958 0.8810 1.0
H H11 4 0.3145 0.7435 0.1079 1.0
H H12 4 0.3333 0.6481 0.1962 1.0
H H13 4 0.3938 0.1040 0.9886 1.0
H H14 4 0.3969 0.6503 0.8662 1.0
H H15 4 0.4078 0.7480 0.0012 1.0
H H16 4 0.4275 0.5099 0.7509 1.0
C C17 4 0.1437 0.0743 0.2187 1.0
C C18 4 0.1717 0.1040 0.3529 1.0
C C19 4 0.1742 0.1673 0.3632 1.0
C C20 4 0.1848 0.0690 0.4659 1.0
C C21 4 0.1935 0.1952 0.4851 1.0
C C22 4 0.1950 0.2366 0.9901 1.0
C C23 4 0.2005 0.0963 0.5873 1.0
C C24 4 0.2067 0.1602 0.5976 1.0
C C25 4 0.2138 0.0580 0.7082 1.0
C C26 4 0.2795 0.6401 0.8784 1.0
C C27 4 0.2984 0.7311 0.0154 1.0
C C28 4 0.3206 0.6295 0.1124 1.0
C C29 4 0.3281 0.5688 0.4655 1.0
C C30 4 0.4252 0.5308 0.6726 1.0
C C31 4 0.4747 0.0822 0.9577 1.0
N N32 4 0.2637 0.5369 0.5488 1.0
N N33 4 0.3017 0.6659 0.0085 1.0
N N34 4 0.4162 0.0579 0.8274 1.0
O O35 4 0.0874 0.0189 0.2009 1.0
O O36 4 0.1543 0.2051 0.8891 1.0
O O37 4 0.1683 0.1034 0.1276 1.0
O O38 4 0.2552 0.2153 0.1185 1.0
O O39 4 0.3231 0.5738 0.1088 1.0
]
|
[0.267,0.286,0.316,0.279,0.089,0.377,0.478,0.564,0.386,0.309,0.689,0.46,0.569,0.458,0.826,0.587,0.153,0.142,0.417,0.412,1.0,0.822,0.793,0.737,0.577,0.5,0.48,0.393,0.361,0.351,0.344,0.316,0.296,0.281,0.265,0.241,0.236,0.234,0.23,0.221]
|
COD
|
2206272
|
C12H12N2O
|
data_[H48C48N8O4]
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 [Pna2_1]
_cell_length_a [9.1778]
_cell_length_b [14.7680]
_cell_length_c [7.6109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H12C12N2O]
_chemical_formula_sum '[H48 C48 N8 O4]'
_cell_volume [1031.5643]
_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 0.0232 0.1344 0.4934 1.0
H H1 4 0.0642 0.4445 0.4450 1.0
H H2 4 0.0877 0.9866 0.5356 1.0
H H3 4 0.0925 0.2894 0.4175 1.0
H H4 4 0.0941 0.8297 0.5202 1.0
H H5 4 0.1090 0.3270 0.0320 1.0
H H6 4 0.1180 0.4210 0.0370 1.0
H H7 4 0.1777 0.5333 0.7306 1.0
H H8 4 0.1950 0.6884 0.7016 1.0
H H9 4 0.2130 0.8836 0.2197 1.0
H H10 4 0.2383 0.7424 0.2655 1.0
H H11 4 0.2465 0.0861 0.7831 1.0
C C12 4 0.0019 0.4059 0.5110 1.0
C C13 4 0.0053 0.9522 0.5708 1.0
C C14 4 0.0078 0.8582 0.5616 1.0
C C15 4 0.0196 0.3130 0.4932 1.0
C C16 4 0.0527 0.8443 0.0676 1.0
C C17 4 0.0706 0.7451 0.0875 1.0
C C18 4 0.1199 0.0046 0.1325 1.0
C C19 4 0.1364 0.9056 0.1473 1.0
C C20 4 0.1745 0.7057 0.1979 1.0
C C21 4 0.1828 0.6120 0.2070 1.0
C C22 4 0.2240 0.1523 0.1681 1.0
C C23 4 0.2359 0.0595 0.1844 1.0
N N24 4 0.0975 0.5556 0.1153 1.0
N N25 4 0.1049 0.1944 0.1080 1.0
O O26 4 0.1330 0.3752 0.9720 1.0
]
|
[0.497,0.572,0.64,0.669,0.583,0.262,0.813,0.317,0.517,0.617,0.602,0.441,0.637,0.289,0.684,0.72,0.832,0.445,0.556,0.8,1.0,0.836,0.759,0.692,0.604,0.604,0.594,0.593,0.57,0.568,0.563,0.548,0.548,0.547,0.544,0.535,0.522,0.514,0.47,0.418]
|
COD
|
2206228
|
C20H24Cl4N6O3V
|
data_[V2H48C40N12Cl8O6]
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
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 [7.8380]
_cell_length_b [9.6090]
_cell_length_c [17.7390]
_cell_angle_alpha [86.6800]
_cell_angle_beta [86.1000]
_cell_angle_gamma [75.3200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH24C20N6Cl4O3]
_chemical_formula_sum '[V2 H48 C40 N12 Cl8 O6]'
_cell_volume [1288.2677]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1321 0.1257 0.7374 1.0
H H1 2 0.0040 0.4571 0.6727 1.0
H H2 2 0.0610 0.1199 0.3556 1.0
H H3 2 0.0805 0.7697 0.8151 1.0
H H4 2 0.1088 0.8449 0.5325 1.0
H H5 2 0.1095 0.3168 0.2837 1.0
H H6 2 0.1137 0.5275 0.8315 1.0
H H7 2 0.1504 0.8946 0.9125 1.0
H H8 2 0.1800 0.8500 0.3026 1.0
H H9 2 0.2030 0.7970 0.2330 1.0
H H10 2 0.2250 0.3980 0.9553 1.0
H H11 2 0.2441 0.7761 0.0239 1.0
H H12 2 0.2450 0.3800 0.5282 1.0
H H13 2 0.2720 0.6750 0.4466 1.0
H H14 2 0.2851 0.0772 0.0032 1.0
H H15 2 0.3200 0.5510 0.0920 1.0
H H16 2 0.3779 0.9740 0.1164 1.0
H H17 2 0.3865 0.1369 0.4732 1.0
H H18 2 0.3870 0.2330 0.7626 1.0
H H19 2 0.3932 0.3608 0.1820 1.0
H H20 2 0.4071 0.6668 0.6994 1.0
H H21 2 0.4170 0.1890 0.6911 1.0
H H22 2 0.4326 0.1169 0.2078 1.0
H H23 2 0.4424 0.8776 0.6369 1.0
H H24 2 0.4528 0.5531 0.3481 1.0
C C25 2 0.0131 0.2126 0.3721 1.0
C C26 2 0.0263 0.5357 0.6443 1.0
C C27 2 0.0432 0.3294 0.3294 1.0
C C28 2 0.0865 0.7673 0.5618 1.0
C C29 2 0.1202 0.7218 0.8601 1.0
C C30 2 0.1394 0.5787 0.8703 1.0
C C31 2 0.1544 0.6259 0.5395 1.0
C C32 2 0.1615 0.7960 0.9186 1.0
C C33 2 0.2178 0.7260 0.9847 1.0
C C34 2 0.2356 0.5770 0.9928 1.0
C C35 2 0.3065 0.1355 0.0397 1.0
C C36 2 0.3150 0.3568 0.0753 1.0
C C37 2 0.3392 0.4737 0.4413 1.0
C C38 2 0.3622 0.0725 0.1070 1.0
C C39 2 0.3717 0.3015 0.1461 1.0
C C40 2 0.3948 0.1575 0.1610 1.0
C C41 2 0.4014 0.2208 0.4478 1.0
C C42 2 0.4408 0.4686 0.3737 1.0
C C43 2 0.4771 0.6623 0.6547 1.0
C C44 2 0.4973 0.7885 0.6175 1.0
N N45 2 0.1246 0.5121 0.5799 1.0
N N46 2 0.1948 0.5081 0.9355 1.0
N N47 2 0.2567 0.6006 0.4734 1.0
N N48 2 0.2807 0.2758 0.0226 1.0
N N49 2 0.2911 0.5019 0.0571 1.0
N N50 2 0.3214 0.3497 0.4769 1.0
Cl Cl51 2 0.0755 0.2303 0.8538 1.0
Cl Cl52 2 0.1329 0.1433 0.6073 1.0
Cl Cl53 2 0.3596 0.8693 0.3884 1.0
Cl Cl54 2 0.4419 0.6735 0.1712 1.0
O O55 2 0.1269 0.8407 0.2645 1.0
O O56 2 0.2079 0.9601 0.7552 1.0
O O57 2 0.3382 0.2104 0.7263 1.0
]
|
[0.27,0.272,0.336,0.319,0.462,0.443,0.356,0.293,0.46,0.33,0.303,0.244,0.202,0.516,0.222,0.264,0.15,0.387,0.29,0.522,1.0,0.841,0.821,0.516,0.494,0.436,0.408,0.4,0.361,0.318,0.314,0.312,0.307,0.307,0.287,0.282,0.279,0.27,0.262,0.261]
|
COD
|
2105871
|
C30H34CaN2O6P2
|
data_[Ca2P4H68C60N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7975]
_cell_length_b [5.7915]
_cell_length_c [25.7052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaP2H34C30(NO3)2]
_chemical_formula_sum '[Ca2 P4 H68 C60 N4 O12]'
_cell_volume [1446.8355]
_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
[
Ca Ca0 2 0.5000 0.0000 0.5000 1.0
P P1 4 0.4456 0.0018 0.9075 1.0
H H2 4 0.0335 0.6900 0.4364 1.0
H H3 4 0.0341 0.6715 0.2914 1.0
H H4 4 0.0454 0.0320 0.3513 1.0
H H5 4 0.0490 0.7000 0.5501 1.0
H H6 4 0.0528 0.1016 0.5466 1.0
H H7 4 0.0686 0.6846 0.7005 1.0
H H8 4 0.0918 0.2161 0.6017 1.0
H H9 4 0.1698 0.6590 0.5953 1.0
H H10 4 0.2018 0.7338 0.5395 1.0
H H11 4 0.2475 0.1941 0.2538 1.0
H H12 4 0.2501 0.7455 0.3363 1.0
H H13 4 0.2618 0.1039 0.3962 1.0
H H14 4 0.2637 0.0347 0.6889 1.0
H H15 4 0.3050 0.0632 0.0046 1.0
H H16 4 0.3591 0.6568 0.7508 1.0
H H17 4 0.3946 0.1100 0.6216 1.0
H H18 4 0.4817 0.7408 0.6819 1.0
C C19 4 0.0184 0.1552 0.8173 1.0
C C20 4 0.0570 0.2444 0.5657 1.0
C C21 4 0.0795 0.5581 0.3126 1.0
C C22 4 0.0864 0.1754 0.3484 1.0
C C23 4 0.1415 0.6445 0.5583 1.0
C C24 4 0.2091 0.6024 0.3396 1.0
C C25 4 0.2163 0.2188 0.3755 1.0
C C26 4 0.2471 0.1720 0.0170 1.0
C C27 4 0.2779 0.0666 0.8716 1.0
C C28 4 0.2986 0.1621 0.2265 1.0
C C29 4 0.3087 0.1756 0.6878 1.0
C C30 4 0.3647 0.5481 0.7245 1.0
C C31 4 0.3862 0.2216 0.6470 1.0
C C32 4 0.4392 0.5978 0.6834 1.0
C C33 4 0.4507 0.0660 0.1443 1.0
N N34 4 0.1477 0.0960 0.0431 1.0
O O35 4 0.2682 0.1208 0.5079 1.0
O O36 4 0.4334 0.7130 0.4394 1.0
O O37 4 0.4994 0.2178 0.9354 1.0
]
|
[0.378,0.289,0.378,0.287,0.468,0.381,0.529,0.659,0.529,0.163,0.795,0.931,0.302,0.382,0.467,0.735,0.198,0.289,0.714,0.589,1.0,0.509,0.483,0.442,0.392,0.36,0.302,0.281,0.238,0.225,0.22,0.208,0.199,0.18,0.168,0.168,0.166,0.154,0.144,0.144]
|
COD
|
2203031
|
C6H16Cl2N2Pd
|
data_[H64Pd4C24N8Cl8]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.9800]
_cell_length_b [5.9373]
_cell_length_c [11.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H16PdC6(NCl)2]
_chemical_formula_sum '[H64 Pd4 C24 N8 Cl8]'
_cell_volume [1023.5878]
_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 0.0385 0.2410 0.7930 1.0
Pd Pd1 4 0.0688 0.2453 0.2207 1.0
H H2 4 0.0708 0.2127 0.9399 1.0
H H3 4 0.1166 0.2480 0.4873 1.0
H H4 4 0.1779 0.2024 0.7789 1.0
H H5 4 0.1879 0.9501 0.0520 1.0
H H6 4 0.2152 0.2496 0.4823 1.0
H H7 4 0.2197 0.2314 0.9264 1.0
H H8 4 0.2534 0.0291 0.8655 1.0
H H9 4 0.3311 0.2195 0.7339 1.0
H H10 4 0.3369 0.4614 0.1171 1.0
H H11 4 0.3739 0.0628 0.6605 1.0
H H12 4 0.3787 0.3890 0.5397 1.0
H H13 4 0.4166 0.4053 0.3284 1.0
H H14 4 0.4210 0.0743 0.8086 1.0
H H15 4 0.4306 0.3879 0.1089 1.0
H H16 4 0.4795 0.3963 0.9123 1.0
C C17 4 0.0520 0.1297 0.8606 1.0
C C18 4 0.1650 0.1537 0.4814 1.0
C C19 4 0.2008 0.1221 0.8583 1.0
C C20 4 0.3881 0.1608 0.7328 1.0
C C21 4 0.3935 0.4837 0.6134 1.0
C C22 4 0.4685 0.4934 0.8394 1.0
N N23 4 0.1277 0.0232 0.3645 1.0
N N24 4 0.4456 0.3498 0.7257 1.0
Cl Cl25 4 0.2082 0.3383 0.2186 1.0
Cl Cl26 4 0.4954 0.0067 0.5607 1.0
]
|
[0.361,0.361,0.262,0.182,0.515,0.386,0.236,0.182,0.381,0.275,0.269,0.366,0.386,0.179,0.564,0.564,0.27,0.359,0.432,0.432,1.0,0.977,0.967,0.966,0.962,0.956,0.952,0.945,0.909,0.89,0.775,0.774,0.772,0.772,0.748,0.745,0.743,0.731,0.635,0.622]
|
COD
|
2015024
|
C16H16N4O6S
|
data_[H64C64S4N16O24]
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 [8.4695]
_cell_length_b [20.6860]
_cell_length_c [10.2690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16S(N2O3)2]
_chemical_formula_sum '[H64 C64 S4 N16 O24]'
_cell_volume [1795.4702]
_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 0.0453 0.1420 0.1183 1.0
H H1 4 0.0961 0.7495 0.2659 1.0
H H2 4 0.1132 0.6432 0.9840 1.0
H H3 4 0.1178 0.5212 0.2670 1.0
H H4 4 0.1380 0.5114 0.6998 1.0
H H5 4 0.1441 0.1097 0.4847 1.0
H H6 4 0.1449 0.2298 0.3457 1.0
H H7 4 0.1966 0.6214 0.4931 1.0
H H8 4 0.2156 0.2163 0.0378 1.0
H H9 4 0.2556 0.0268 0.6079 1.0
H H10 4 0.3786 0.7423 0.2898 1.0
H H11 4 0.4023 0.0701 0.9801 1.0
H H12 4 0.4166 0.5181 0.7695 1.0
H H13 4 0.4180 0.1862 0.3541 1.0
H H14 4 0.4302 0.6059 0.9960 1.0
H H15 4 0.4864 0.6712 0.5762 1.0
C C16 4 0.0172 0.1641 0.0402 1.0
C C17 4 0.0672 0.6097 0.9326 1.0
C C18 4 0.0683 0.7281 0.6882 1.0
C C19 4 0.0707 0.0121 0.7157 1.0
C C20 4 0.0751 0.2399 0.8786 1.0
C C21 4 0.0818 0.5317 0.7644 1.0
C C22 4 0.0861 0.0896 0.5484 1.0
C C23 4 0.1176 0.2078 0.9929 1.0
C C24 4 0.1272 0.6518 0.5265 1.0
C C25 4 0.1523 0.5805 0.8379 1.0
C C26 4 0.1525 0.0407 0.6220 1.0
C C27 4 0.1703 0.6838 0.6416 1.0
C C28 4 0.3161 0.6049 0.8142 1.0
C C29 4 0.3226 0.6673 0.7187 1.0
C C30 4 0.4273 0.6937 0.9269 1.0
C C31 4 0.4840 0.5848 0.6522 1.0
S S32 4 0.4587 0.1144 0.2330 1.0
N N33 4 0.3777 0.7168 0.8094 1.0
N N34 4 0.3999 0.6301 0.9298 1.0
N N35 4 0.4097 0.5587 0.7483 1.0
N N36 4 0.4447 0.6463 0.6330 1.0
O O37 4 0.3492 0.0888 0.1309 1.0
O O38 4 0.3611 0.1671 0.2975 1.0
O O39 4 0.4051 0.6448 0.3166 1.0
O O40 4 0.4207 0.0510 0.9116 1.0
O O41 4 0.4883 0.7269 0.0179 1.0
O O42 4 0.4994 0.0659 0.3316 1.0
]
|
[0.233,0.309,0.116,0.426,0.411,0.163,0.414,0.598,0.389,0.15,0.516,0.095,0.24,0.681,0.321,0.334,0.858,0.15,0.224,0.523,1.0,0.576,0.5,0.48,0.391,0.334,0.322,0.32,0.307,0.301,0.288,0.242,0.218,0.216,0.2,0.194,0.182,0.18,0.171,0.168]
|
COD
|
2223747
|
C25H23N3O2
|
data_[H184C200N24O16]
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 [11.6130]
_cell_length_b [20.5680]
_cell_length_c [17.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H23C25N3O2]
_chemical_formula_sum '[H184 C200 N24 O16]'
_cell_volume [4224.1716]
_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 0.0002 0.7432 0.0468 1.0
H H1 8 0.0092 0.7274 0.2000 1.0
H H2 8 0.0281 0.0401 0.4163 1.0
H H3 8 0.0426 0.1572 0.0103 1.0
H H4 8 0.0473 0.5848 0.3787 1.0
H H5 8 0.0482 0.5396 0.5878 1.0
H H6 8 0.0772 0.6676 0.1632 1.0
H H7 8 0.0986 0.5574 0.8123 1.0
H H8 8 0.1095 0.1428 0.5585 1.0
H H9 8 0.1130 0.0536 0.2425 1.0
H H10 8 0.1192 0.0458 0.7572 1.0
H H11 8 0.1211 0.6818 0.9546 1.0
H H12 8 0.1392 0.5568 0.6528 1.0
H H13 8 0.1446 0.1799 0.4002 1.0
H H14 8 0.1455 0.7213 0.2110 1.0
H H15 8 0.1496 0.2395 0.6223 1.0
H H16 8 0.1525 0.5883 0.5704 1.0
H H17 8 0.1578 0.5597 0.8942 1.0
H H18 8 0.1609 0.1425 0.8203 1.0
H H19 8 0.1662 0.7181 0.3998 1.0
H H20 8 0.1767 0.2392 0.7527 1.0
H H21 8 0.1784 0.5057 0.4164 1.0
H H22 8 0.2448 0.1330 0.2035 1.0
C C23 8 0.0732 0.6970 0.2068 1.0
C C24 8 0.0771 0.2418 0.9543 1.0
C C25 8 0.0883 0.0227 0.6121 1.0
C C26 8 0.1021 0.1825 0.9881 1.0
C C27 8 0.1121 0.0850 0.6515 1.0
C C28 8 0.1163 0.5783 0.3508 1.0
C C29 8 0.1202 0.1425 0.6117 1.0
C C30 8 0.1210 0.5308 0.8566 1.0
C C31 8 0.1262 0.0852 0.7296 1.0
C C32 8 0.1293 0.5493 0.5984 1.0
C C33 8 0.1388 0.6158 0.2880 1.0
C C34 8 0.1440 0.1999 0.6497 1.0
C C35 8 0.1505 0.1425 0.7671 1.0
C C36 8 0.1514 0.5770 0.0457 1.0
C C37 8 0.1596 0.1998 0.7271 1.0
C C38 8 0.1625 0.2208 0.4222 1.0
C C39 8 0.1752 0.5146 0.0788 1.0
C C40 8 0.1825 0.0596 0.2700 1.0
C C41 8 0.1941 0.5314 0.3730 1.0
C C42 8 0.1981 0.6973 0.9553 1.0
C C43 8 0.2023 0.0069 0.0745 1.0
C C44 8 0.2046 0.0212 0.3325 1.0
C C45 8 0.2155 0.1606 0.9893 1.0
C C46 8 0.2253 0.7434 0.4224 1.0
C C47 8 0.2397 0.6071 0.2467 1.0
N N48 8 0.0186 0.5003 0.8896 1.0
N N49 8 0.1528 0.0574 0.0430 1.0
N N50 8 0.2419 0.1007 0.0245 1.0
O O51 8 0.0563 0.6619 0.2706 1.0
O O52 8 0.0568 0.6055 0.0377 1.0
]
|
[0.521,0.238,0.442,0.148,0.357,0.451,0.844,0.649,0.474,0.559,0.534,0.257,0.121,0.258,0.437,0.112,0.285,0.445,0.988,0.488,1.0,0.911,0.825,0.778,0.742,0.643,0.603,0.58,0.557,0.501,0.493,0.466,0.426,0.417,0.406,0.384,0.37,0.351,0.346,0.346]
|
COD
|
2236898
|
C20H32Br2CuN8
|
data_[Cu4H128C80Br8N32]
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
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 [10.1771]
_cell_length_b [19.9230]
_cell_length_c [16.1218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH32C20(BrN4)2]
_chemical_formula_sum '[Cu4 H128 C80 Br8 N32]'
_cell_volume [2549.0811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.4482 0.6380 0.7009 1.0
H H1 4 0.0345 0.2460 0.3478 1.0
H H2 4 0.0423 0.1282 0.6603 1.0
H H3 4 0.0663 0.6210 0.9658 1.0
H H4 4 0.0693 0.6743 0.5874 1.0
H H5 4 0.0787 0.0642 0.0987 1.0
H H6 4 0.0816 0.6874 0.9165 1.0
H H7 4 0.0897 0.2128 0.5373 1.0
H H8 4 0.0956 0.2013 0.1776 1.0
H H9 4 0.1470 0.5277 0.2556 1.0
H H10 4 0.1471 0.5039 0.0944 1.0
H H11 4 0.1974 0.0353 0.2812 1.0
H H12 4 0.2038 0.5171 0.5491 1.0
H H13 4 0.2065 0.1490 0.6017 1.0
H H14 4 0.2179 0.7035 0.3226 1.0
H H15 4 0.2374 0.0362 0.9140 1.0
H H16 4 0.2410 0.6305 0.8582 1.0
H H17 4 0.2492 0.5605 0.9100 1.0
H H18 4 0.2867 0.1734 0.0270 1.0
H H19 4 0.3042 0.6000 0.1893 1.0
H H20 4 0.3127 0.0333 0.6268 1.0
H H21 4 0.3331 0.1522 0.3467 1.0
H H22 4 0.3412 0.5808 0.1093 1.0
H H23 4 0.3879 0.6171 0.9822 1.0
H H24 4 0.3925 0.2171 0.5871 1.0
H H25 4 0.3966 0.1759 0.1536 1.0
H H26 4 0.4232 0.7253 0.0868 1.0
H H27 4 0.4430 0.1192 0.9437 1.0
H H28 4 0.4706 0.2493 0.5357 1.0
H H29 4 0.4740 0.1437 0.1016 1.0
H H30 4 0.4758 0.5627 0.2329 1.0
H H31 4 0.4993 0.1032 0.6062 1.0
H H32 4 0.4995 0.5319 0.9391 1.0
C C33 4 0.0046 0.6525 0.9058 1.0
C C34 4 0.0798 0.7427 0.6868 1.0
C C35 4 0.1375 0.6993 0.6517 1.0
C C36 4 0.1382 0.1847 0.6011 1.0
C C37 4 0.1562 0.0294 0.1421 1.0
C C38 4 0.2249 0.5153 0.6154 1.0
C C39 4 0.2491 0.2268 0.6977 1.0
C C40 4 0.2699 0.0012 0.6518 1.0
C C41 4 0.2730 0.0418 0.8722 1.0
C C42 4 0.2995 0.0294 0.7479 1.0
C C43 4 0.3163 0.5965 0.9114 1.0
C C44 4 0.3264 0.5384 0.7774 1.0
C C45 4 0.3330 0.1913 0.3130 1.0
C C46 4 0.3554 0.5667 0.1727 1.0
C C47 4 0.3576 0.7388 0.8034 1.0
C C48 4 0.3853 0.0869 0.8881 1.0
C C49 4 0.4005 0.1790 0.0945 1.0
C C50 4 0.4266 0.5674 0.8865 1.0
C C51 4 0.4653 0.2315 0.3490 1.0
C C52 4 0.4694 0.2477 0.0965 1.0
Br Br53 4 0.1176 0.0878 0.3819 1.0
Br Br54 4 0.2014 0.6549 0.4630 1.0
N N55 4 0.1984 0.2177 0.2183 1.0
N N56 4 0.2188 0.7328 0.2821 1.0
N N57 4 0.2201 0.0055 0.7838 1.0
N N58 4 0.2207 0.0143 0.2438 1.0
N N59 4 0.3124 0.6971 0.7246 1.0
N N60 4 0.3307 0.5580 0.7007 1.0
N N61 4 0.4031 0.0788 0.8102 1.0
N N62 4 0.4123 0.2166 0.7772 1.0
]
|
[0.371,0.183,0.29,0.292,0.52,0.567,0.331,0.177,0.6,0.099,0.392,0.177,0.508,0.364,0.217,0.213,0.328,0.323,0.331,0.603,1.0,0.806,0.509,0.494,0.492,0.465,0.454,0.437,0.42,0.416,0.414,0.399,0.382,0.363,0.333,0.327,0.296,0.293,0.284,0.283]
|
COD
|
2211054
|
C14H10ClN3S2
|
data_[H20C28S4N6Cl2]
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
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5690]
_cell_length_b [9.5120]
_cell_length_c [13.3720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H10C14S2N3Cl]
_chemical_formula_sum '[H20 C28 S4 N6 Cl2]'
_cell_volume [705.5964]
_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 0.0752 0.9687 0.2486 1.0
H H1 2 0.1203 0.2720 0.3055 1.0
H H2 2 0.1385 0.2592 0.6425 1.0
H H3 2 0.2772 0.9308 0.0944 1.0
H H4 2 0.3054 0.6623 0.9639 1.0
H H5 2 0.3222 0.0175 0.4079 1.0
H H6 2 0.4188 0.0007 0.5752 1.0
H H7 2 0.4386 0.8987 0.7292 1.0
H H8 2 0.4582 0.3964 0.7040 1.0
H H9 2 0.4964 0.2384 0.2580 1.0
C C10 2 0.0247 0.0048 0.1856 1.0
C C11 2 0.0378 0.0579 0.9224 1.0
C C12 2 0.1006 0.4877 0.1490 1.0
C C13 2 0.1362 0.9815 0.1002 1.0
C C14 2 0.1745 0.2961 0.4963 1.0
C C15 2 0.1841 0.6098 0.9294 1.0
C C16 2 0.2279 0.1483 0.8958 1.0
C C17 2 0.2298 0.3073 0.5986 1.0
C C18 2 0.2314 0.3515 0.3166 1.0
C C19 2 0.3022 0.3643 0.4281 1.0
C C20 2 0.4181 0.3890 0.6352 1.0
C C21 2 0.4325 0.3331 0.2511 1.0
C C22 2 0.4508 0.9610 0.4320 1.0
C C23 2 0.4923 0.4501 0.4682 1.0
S S24 2 0.0717 0.5125 0.2761 1.0
S S25 2 0.3179 0.3650 0.1220 1.0
N N26 2 0.0024 0.5482 0.9750 1.0
N N27 2 0.1732 0.5893 0.8354 1.0
N N28 2 0.3816 0.2196 0.8766 1.0
Cl Cl29 2 0.0713 0.6876 0.5420 1.0
]
|
[0.28,0.274,0.206,0.32,0.449,0.347,0.372,0.304,0.22,0.177,0.562,0.464,0.361,0.344,0.374,0.417,0.561,0.377,0.207,0.571,1.0,0.617,0.558,0.524,0.397,0.27,0.267,0.258,0.255,0.249,0.235,0.233,0.218,0.212,0.201,0.2,0.19,0.186,0.179,0.168]
|
COD
|
2242534
|
C18H24N2O
|
data_[H96C72N8O4]
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 [14.2792]
_cell_length_b [9.8936]
_cell_length_c [11.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C18N2O]
_chemical_formula_sum '[H96 C72 N8 O4]'
_cell_volume [1610.2842]
_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 0.0101 0.1559 0.5155 1.0
H H1 4 0.0506 0.7242 0.2760 1.0
H H2 4 0.0543 0.2199 0.4070 1.0
H H3 4 0.0654 0.1315 0.0721 1.0
H H4 4 0.0790 0.0676 0.4467 1.0
H H5 4 0.1135 0.1051 0.7007 1.0
H H6 4 0.1201 0.5664 0.4105 1.0
H H7 4 0.1863 0.0229 0.6329 1.0
H H8 4 0.2227 0.1469 0.7161 1.0
H H9 4 0.2228 0.2144 0.9278 1.0
H H10 4 0.2462 0.1297 0.4554 1.0
H H11 4 0.2774 0.5953 0.4942 1.0
H H12 4 0.2913 0.2443 0.5438 1.0
H H13 4 0.3007 0.1582 0.1980 1.0
H H14 4 0.3658 0.7245 0.9383 1.0
H H15 4 0.3766 0.5783 0.1677 1.0
H H16 4 0.4006 0.2437 0.3260 1.0
H H17 4 0.4164 0.0726 0.6854 1.0
H H18 4 0.4200 0.1326 0.1283 1.0
H H19 4 0.4251 0.5067 0.0659 1.0
H H20 4 0.4628 0.1887 0.4424 1.0
H H21 4 0.4676 0.6492 0.3491 1.0
H H22 4 0.4865 0.0026 0.1269 1.0
H H23 4 0.4877 0.7311 0.6539 1.0
C C24 4 0.0660 0.1585 0.4742 1.0
C C25 4 0.1147 0.7349 0.3092 1.0
C C26 4 0.1197 0.5539 0.6943 1.0
C C27 4 0.1505 0.2086 0.5574 1.0
C C28 4 0.1556 0.6415 0.3890 1.0
C C29 4 0.1663 0.6554 0.7766 1.0
C C30 4 0.1700 0.1123 0.6610 1.0
C C31 4 0.1752 0.0677 0.1684 1.0
C C32 4 0.2352 0.2179 0.4901 1.0
C C33 4 0.2492 0.6583 0.4378 1.0
C C34 4 0.2612 0.6395 0.8236 1.0
C C35 4 0.2675 0.0786 0.2142 1.0
C C36 4 0.3017 0.7341 0.9050 1.0
C C37 4 0.3182 0.5250 0.7864 1.0
C C38 4 0.4266 0.5160 0.1510 1.0
C C39 4 0.4618 0.2053 0.3582 1.0
C C40 4 0.4772 0.0718 0.2959 1.0
C C41 4 0.4792 0.0907 0.1635 1.0
N N42 4 0.1235 0.1571 0.0977 1.0
N N43 4 0.4076 0.5312 0.8227 1.0
O O44 4 0.0372 0.5649 0.6507 1.0
]
|
[0.265,0.257,0.3,0.154,0.236,0.173,0.243,0.139,0.405,0.219,0.332,0.2,0.437,0.539,0.306,0.279,0.345,0.348,0.421,0.256,1.0,0.783,0.626,0.618,0.493,0.44,0.318,0.318,0.291,0.287,0.272,0.263,0.255,0.252,0.235,0.231,0.23,0.224,0.22,0.211]
|
COD
|
2021008
|
C13H14N2O5
|
data_[H56C52N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0567]
_cell_length_b [9.7795]
_cell_length_c [17.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C13N2O5]
_chemical_formula_sum '[H56 C52 N8 O20]'
_cell_volume [1203.6001]
_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 0.0096 0.6262 0.1402 1.0
H H1 4 0.0434 0.2579 0.3126 1.0
H H2 4 0.0453 0.9535 0.7462 1.0
H H3 4 0.0500 0.6581 0.2941 1.0
H H4 4 0.1100 0.5279 0.2464 1.0
H H5 4 0.1478 0.5098 0.6396 1.0
H H6 4 0.1650 0.8591 0.6122 1.0
H H7 4 0.1697 0.9210 0.2319 1.0
H H8 4 0.1712 0.8000 0.8458 1.0
H H9 4 0.1714 0.0139 0.1578 1.0
H H10 4 0.2175 0.9447 0.8569 1.0
H H11 4 0.2194 0.1248 0.5117 1.0
H H12 4 0.2345 0.3605 0.8878 1.0
H H13 4 0.2481 0.4108 0.4192 1.0
C C14 4 0.0072 0.5909 0.2571 1.0
C C15 4 0.0617 0.1598 0.3161 1.0
C C16 4 0.1516 0.7650 0.7057 1.0
C C17 4 0.1650 0.9027 0.7467 1.0
C C18 4 0.1678 0.0145 0.2134 1.0
C C19 4 0.1757 0.5369 0.5898 1.0
C C20 4 0.1862 0.6761 0.5716 1.0
C C21 4 0.1904 0.2907 0.5528 1.0
C C22 4 0.2070 0.4391 0.5332 1.0
C C23 4 0.2151 0.7169 0.4936 1.0
C C24 4 0.2242 0.8616 0.4672 1.0
C C25 4 0.2347 0.4771 0.4571 1.0
C C26 4 0.2420 0.6144 0.4384 1.0
N N27 4 0.1671 0.7764 0.6290 1.0
N N28 4 0.2335 0.8720 0.8259 1.0
O O29 4 0.1345 0.2540 0.6160 1.0
O O30 4 0.1359 0.6592 0.7436 1.0
O O31 4 0.2160 0.9585 0.5161 1.0
O O32 4 0.2320 0.2035 0.4963 1.0
O O33 4 0.2343 0.8872 0.3955 1.0
]
|
[-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
|
2107626
|
C15H14MnN2O6
|
data_[Mn8H112C120N16O48]
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 [Pbca]
_cell_length_a [11.6860]
_cell_length_b [16.5830]
_cell_length_c [14.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MnH14C15(NO3)2]
_chemical_formula_sum '[Mn8 H112 C120 N16 O48]'
_cell_volume [2739.7880]
_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
[
Mn Mn0 8 0.0314 0.5606 0.1106 1.0
H H1 8 0.0204 0.2027 0.0362 1.0
H H2 8 0.0352 0.1899 0.1456 1.0
H H3 8 0.0381 0.6827 0.7360 1.0
H H4 8 0.0389 0.0620 0.1009 1.0
H H5 8 0.0399 0.5774 0.4870 1.0
H H6 8 0.0937 0.5707 0.3857 1.0
H H7 8 0.0972 0.6669 0.9309 1.0
H H8 8 0.1250 0.1110 0.9328 1.0
H H9 8 0.1262 0.2358 0.3230 1.0
H H10 8 0.1548 0.0945 0.8265 1.0
H H11 8 0.1967 0.2314 0.5626 1.0
H H12 8 0.2279 0.5019 0.6325 1.0
H H13 8 0.2313 0.6290 0.3375 1.0
H H14 8 0.2402 0.0682 0.9063 1.0
C C15 8 0.0147 0.6795 0.4079 1.0
C C16 8 0.0290 0.5891 0.4211 1.0
C C17 8 0.0690 0.5250 0.7625 1.0
C C18 8 0.1004 0.6648 0.7008 1.0
C C19 8 0.1280 0.0856 0.5239 1.0
C C20 8 0.1320 0.6928 0.1497 1.0
C C21 8 0.1326 0.5822 0.7009 1.0
C C22 8 0.1486 0.7044 0.9065 1.0
C C23 8 0.1640 0.7178 0.6472 1.0
C C24 8 0.1860 0.1084 0.8872 1.0
C C25 8 0.1996 0.2422 0.3475 1.0
C C26 8 0.2143 0.5568 0.6396 1.0
C C27 8 0.2215 0.6827 0.3546 1.0
C C28 8 0.2223 0.1115 0.5875 1.0
C C29 8 0.2430 0.1941 0.5934 1.0
N N30 8 0.1244 0.7168 0.3918 1.0
N N31 8 0.2429 0.1873 0.8812 1.0
O O32 8 0.0235 0.0448 0.7014 1.0
O O33 8 0.0481 0.6717 0.1962 1.0
O O34 8 0.0585 0.1362 0.4889 1.0
O O35 8 0.1202 0.0082 0.5022 1.0
O O36 8 0.1207 0.0399 0.2867 1.0
O O37 8 0.1907 0.6414 0.1048 1.0
]
|
[0.555,0.555,0.555,0.551,0.551,0.314,0.314,0.314,0.314,0.491,0.314,0.314,0.314,0.314,0.445,0.445,0.868,0.445,0.296,0.296,1.0,0.933,0.908,0.77,0.73,0.506,0.506,0.492,0.492,0.488,0.473,0.472,0.465,0.46,0.407,0.395,0.392,0.38,0.353,0.343]
|
COD
|
2216059
|
C22H34CoIN2O2P2
|
data_[Co4P8H136C88I4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7490]
_cell_length_b [13.8170]
_cell_length_c [14.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoP2H34C22I(NO)2]
_chemical_formula_sum '[Co4 P8 H136 C88 I4 N8 O8]'
_cell_volume [2806.0459]
_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 0.0164 0.7500 0.3788 1.0
P P1 4 0.0245 0.7500 0.5296 1.0
P P2 4 0.0350 0.7500 0.2286 1.0
H H3 8 0.0049 0.5885 0.1979 1.0
H H4 8 0.0054 0.6478 0.1075 1.0
H H5 8 0.0067 0.0885 0.4389 1.0
H H6 8 0.0159 0.1499 0.3500 1.0
H H7 8 0.0723 0.1472 0.1269 1.0
H H8 8 0.0858 0.1508 0.8289 1.0
H H9 8 0.0932 0.0459 0.0049 1.0
H H10 8 0.1005 0.1503 0.4212 1.0
H H11 8 0.1079 0.6043 0.4348 1.0
H H12 8 0.1092 0.6026 0.3287 1.0
H H13 8 0.1431 0.7405 0.6412 0.5
H H14 8 0.1612 0.7367 0.1246 0.5
H H15 8 0.1620 0.5880 0.7980 1.0
H H16 8 0.1775 0.6891 0.5643 0.5
H H17 8 0.1798 0.1457 0.2456 1.0
H H18 8 0.1808 0.6705 0.3816 1.0
H H19 8 0.1838 0.6986 0.5501 0.5
H H20 8 0.1890 0.6878 0.1994 0.5
H H21 8 0.1966 0.7011 0.2198 0.5
H H22 8 0.2210 0.5628 0.0030 1.0
C C23 8 0.0161 0.1472 0.8307 1.0
C C24 8 0.0312 0.1476 0.4134 1.0
C C25 8 0.1168 0.6428 0.3813 1.0
C C26 8 0.1248 0.1047 0.1259 1.0
C C27 8 0.1366 0.0436 0.0530 1.0
C C28 8 0.1435 0.0930 0.6243 1.0
C C29 8 0.1891 0.1040 0.1970 1.0
C C30 8 0.2130 0.5209 0.0517 1.0
C C31 8 0.2217 0.0229 0.6237 1.0
C C32 8 0.2321 0.5411 0.6967 1.0
C C33 4 0.1466 0.7500 0.5769 1.0
C C34 4 0.1603 0.7500 0.1883 1.0
I I35 4 0.1477 0.7500 0.8889 1.0
N N36 8 0.0844 0.1501 0.6238 1.0
O O37 8 0.1643 0.5371 0.7627 1.0
]
|
[0.258,0.202,0.142,0.286,0.225,0.434,0.589,0.389,0.437,0.16,0.367,0.173,0.753,0.267,0.461,0.635,0.629,0.429,0.597,0.494,1.0,0.776,0.663,0.622,0.607,0.545,0.538,0.519,0.417,0.385,0.351,0.331,0.318,0.265,0.261,0.258,0.235,0.226,0.222,0.215]
|
COD
|
2013140
|
C12H38B2N4O27P6V
|
data_[V4B8P24H152C48N16O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4882]
_cell_length_b [12.2569]
_cell_length_c [19.6281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VB2P6H38C12N4O27]
_chemical_formula_sum '[V4 B8 P24 H152 C48 N16 O108]'
_cell_volume [3236.6292]
_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 0.2817 0.2133 0.8397 1.0
B B1 4 0.2049 0.0393 0.9530 1.0
B B2 4 0.2999 0.2026 0.0059 1.0
P P3 4 0.0568 0.1385 0.8794 1.0
P P4 4 0.2104 0.1110 0.4535 1.0
P P5 4 0.2302 0.6372 0.1321 1.0
P P6 4 0.2562 0.0340 0.0881 1.0
P P7 4 0.3135 0.5462 0.3548 1.0
P P8 4 0.4729 0.2132 0.9443 1.0
H H9 4 0.0307 0.6226 0.2995 1.0
H H10 4 0.0347 0.0578 0.7033 1.0
H H11 4 0.0360 0.2143 0.0395 1.0
H H12 4 0.0361 0.2045 0.2452 1.0
H H13 4 0.0368 0.0303 0.6251 1.0
H H14 4 0.0411 0.6412 0.4249 1.0
H H15 4 0.0621 0.6429 0.9584 1.0
H H16 4 0.0656 0.5507 0.6450 1.0
H H17 4 0.0683 0.1547 0.4400 1.0
H H18 4 0.0909 0.6846 0.7579 1.0
H H19 4 0.1059 0.1633 0.1434 1.0
H H20 4 0.1184 0.5880 0.8553 1.0
H H21 4 0.1364 0.7462 0.6047 1.0
H H22 4 0.1439 0.1598 0.6110 1.0
H H23 4 0.1452 0.7209 0.9340 1.0
H H24 4 0.1510 0.7418 0.3119 1.0
H H25 4 0.1539 0.1742 0.6908 1.0
H H26 4 0.1950 0.0060 0.2430 1.0
H H27 4 0.2130 0.0560 0.3060 1.0
H H28 4 0.2155 0.5640 0.0441 1.0
H H29 4 0.2310 0.6023 0.2301 1.0
H H30 4 0.3258 0.6075 0.8658 1.0
H H31 4 0.3516 0.6140 0.7406 1.0
H H32 4 0.3568 0.1255 0.6203 1.0
H H33 4 0.3606 0.1186 0.7005 1.0
H H34 4 0.3832 0.5449 0.5889 1.0
H H35 4 0.3897 0.6837 0.9162 1.0
H H36 4 0.3920 0.7438 0.3102 1.0
H H37 4 0.4129 0.6896 0.0716 1.0
H H38 4 0.4210 0.0403 0.2760 1.0
H H39 4 0.4246 0.0262 0.4012 1.0
H H40 4 0.4320 0.5345 0.1524 1.0
H H41 4 0.4331 0.5170 0.4172 1.0
H H42 4 0.4429 0.2257 0.2029 1.0
H H43 4 0.4533 0.6606 0.7187 1.0
H H44 4 0.4572 0.2322 0.1241 1.0
H H45 4 0.4862 0.5043 0.2627 1.0
H H46 4 0.4997 0.0552 0.5612 1.0
C C47 4 0.0040 0.6962 0.2975 1.0
C C48 4 0.0051 0.7097 0.4221 1.0
C C49 4 0.0287 0.0886 0.6577 1.0
C C50 4 0.0780 0.6947 0.9234 1.0
C C51 4 0.0881 0.7213 0.8015 1.0
C C52 4 0.1073 0.1748 0.6508 1.0
C C53 4 0.3923 0.6349 0.8775 1.0
C C54 4 0.4008 0.1237 0.6616 1.0
C C55 4 0.4210 0.6253 0.7554 1.0
C C56 4 0.4624 0.5402 0.8960 1.0
C C57 4 0.4644 0.2277 0.6668 1.0
C C58 4 0.4710 0.5161 0.7729 1.0
N N59 4 0.0581 0.2157 0.1435 1.0
N N60 4 0.0709 0.6406 0.8556 1.0
N N61 4 0.4294 0.6950 0.8180 1.0
N N62 4 0.4690 0.0269 0.6601 1.0
O O63 4 0.0023 0.7340 0.5960 1.0
O O64 4 0.0149 0.5610 0.6647 1.0
O O65 4 0.0953 0.0958 0.4486 1.0
O O66 4 0.0994 0.0732 0.9425 1.0
O O67 4 0.1375 0.1688 0.8330 1.0
O O68 4 0.1790 0.0376 0.1401 1.0
O O69 4 0.1809 0.5662 0.0767 1.0
O O70 4 0.1905 0.5908 0.1978 1.0
O O71 4 0.1926 0.7458 0.6237 1.0
O O72 4 0.1958 0.5029 0.7852 1.0
O O73 4 0.2165 0.5161 0.5197 1.0
O O74 4 0.2243 0.5433 0.4007 1.0
O O75 4 0.2342 0.1993 0.5086 1.0
O O76 4 0.2457 0.1476 0.3861 1.0
O O77 4 0.2531 0.0011 0.4750 1.0
O O78 4 0.2710 0.1334 0.9483 1.0
O O79 4 0.2852 0.2339 0.2652 1.0
O O80 4 0.2900 0.1515 0.0730 1.0
O O81 4 0.2983 0.6413 0.3057 1.0
O O82 4 0.3225 0.0616 0.8178 1.0
O O83 4 0.3420 0.6407 0.1364 1.0
O O84 4 0.3453 0.5319 0.6187 1.0
O O85 4 0.4032 0.2386 0.0022 1.0
O O86 4 0.4110 0.5730 0.3989 1.0
O O87 4 0.4221 0.2429 0.8754 1.0
O O88 4 0.4410 0.7046 0.0371 1.0
O O89 4 0.4894 0.5973 0.5526 1.0
]
|
[0.503,0.226,0.273,0.627,0.328,0.344,0.385,0.39,0.672,0.218,0.39,0.893,0.677,0.351,0.809,0.706,0.281,0.528,0.75,0.639,1.0,0.961,0.918,0.881,0.742,0.707,0.688,0.677,0.636,0.626,0.583,0.579,0.561,0.53,0.521,0.516,0.509,0.508,0.488,0.47]
|
COD
|
2241579
|
C18H31Br3N2PtS
|
data_[H124Pt4C72S4Br12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [7.9742]
_cell_length_b [30.2807]
_cell_length_c [11.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H31PtC18SBr3N2]
_chemical_formula_sum '[H124 Pt4 C72 S4 Br12 N8]'
_cell_volume [2291.9217]
_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 0.0055 0.1775 0.2449 0.434
H H1 4 0.0234 0.6309 0.8310 0.566
H H2 4 0.0243 0.1819 0.6734 0.434
H H3 4 0.0271 0.7461 0.9466 0.434
H H4 4 0.0294 0.7489 0.0876 0.434
H H5 4 0.0594 0.6119 0.9033 0.434
H H6 4 0.0635 0.7266 0.1739 0.566
H H7 4 0.0837 0.0884 0.6552 0.566
H H8 4 0.0843 0.7093 0.8882 0.566
H H9 4 0.0874 0.6245 0.0524 0.566
H H10 4 0.0930 0.1911 0.2257 0.566
H H11 4 0.1204 0.0408 0.2782 1.0
H H12 4 0.1335 0.1145 0.7549 0.434
H H13 4 0.1435 0.7406 0.0193 0.566
H H14 4 0.1447 0.6771 0.2162 0.566
H H15 4 0.1473 0.1252 0.5117 0.566
H H16 4 0.1502 0.2287 0.0955 0.566
H H17 4 0.1562 0.1363 0.4473 0.434
H H18 4 0.1603 0.1041 0.6282 0.434
H H19 4 0.1607 0.2168 0.3294 0.434
H H20 4 0.1786 0.1535 0.3440 0.566
H H21 4 0.1839 0.6398 0.1281 0.434
H H22 4 0.1899 0.1428 0.9999 1.0
H H23 4 0.1923 0.5073 0.0131 1.0
H H24 4 0.1963 0.0192 0.6364 1.0
H H25 4 0.2095 0.1216 0.1358 1.0
H H26 4 0.2127 0.1316 0.7335 0.566
H H27 4 0.2210 0.6860 0.2073 0.434
H H28 4 0.2343 0.5330 0.1497 1.0
H H29 4 0.2344 0.2397 0.9996 0.566
H H30 4 0.2400 0.1706 0.3099 0.434
H H31 4 0.2424 0.1742 0.7047 0.434
H H32 4 0.2456 0.2128 0.0927 0.434
H H33 4 0.2562 0.2039 0.7007 0.566
H H34 4 0.2599 0.2030 0.3863 0.566
H H35 4 0.2968 0.6716 0.9893 0.434
H H36 4 0.3105 0.1755 0.5313 0.434
H H37 4 0.3206 0.6549 0.0468 0.566
H H38 4 0.3229 0.2463 0.5460 0.434
H H39 4 0.3252 0.2435 0.6874 0.434
H H40 4 0.3339 0.7178 0.0684 0.434
H H41 4 0.3399 0.1930 0.6050 0.566
H H42 4 0.3531 0.1051 0.0874 1.0
H H43 4 0.3796 0.6862 0.1777 0.566
H H44 4 0.3865 0.2351 0.1666 0.566
H H45 4 0.3914 0.5591 0.9830 1.0
H H46 4 0.3975 0.0844 0.4286 1.0
H H47 4 0.4338 0.7008 0.0672 0.566
H H48 4 0.4491 0.5869 0.1202 1.0
H H49 4 0.4696 0.6759 0.1532 0.434
H H50 4 0.4829 0.0604 0.7798 1.0
Pt Pt51 4 0.2578 0.6336 0.5460 1.0
C C52 4 0.0251 0.6951 0.1507 0.566
C C53 4 0.0421 0.1373 0.5235 0.566
C C54 4 0.0682 0.0815 0.9646 1.0
C C55 4 0.0820 0.1207 0.6560 1.0
C C56 4 0.1127 0.5176 0.6840 1.0
C C57 4 0.1286 0.7095 0.9884 0.566
C C58 4 0.1418 0.1847 0.3240 1.0
C C59 4 0.2002 0.0201 0.2669 1.0
C C60 4 0.2178 0.1156 0.0545 1.0
C C61 4 0.2311 0.5477 0.6672 1.0
C C62 4 0.2321 0.2086 0.6064 0.566
C C63 4 0.2524 0.2450 0.0908 1.0
C C64 4 0.2558 0.5053 0.1152 1.0
C C65 4 0.3346 0.6856 0.0783 1.0
C C66 4 0.4015 0.0269 0.3313 1.0
C C67 4 0.4366 0.5401 0.7319 1.0
C C68 4 0.4781 0.0026 0.6864 1.0
C C69 4 0.4983 0.0680 0.4223 1.0
C C70 4 0.0436 0.2363 0.5086 0.434
C C71 4 0.0992 0.1664 0.6392 0.434
C C72 4 0.1700 0.1689 0.4540 0.434
C C73 4 0.1815 0.6723 0.1165 0.434
S S74 4 0.1365 0.0351 0.9122 1.0
Br Br75 4 0.2518 0.6768 0.7230 1.0
Br Br76 4 0.2629 0.5873 0.3735 1.0
Br Br77 4 0.4265 0.6927 0.5074 1.0
N N78 4 0.0314 0.1868 0.4972 1.0
N N79 4 0.1221 0.5838 0.5825 1.0
]
|
[0.26,0.232,0.151,0.323,0.261,0.576,0.596,0.654,0.458,0.108,0.948,0.065,0.526,0.264,0.905,0.393,0.549,0.261,0.838,0.257,1.0,0.851,0.708,0.643,0.599,0.589,0.576,0.547,0.524,0.507,0.497,0.495,0.486,0.48,0.469,0.449,0.437,0.43,0.426,0.417]
|
COD
|
2200871
|
C14H19ClN4O7
|
data_[H38C28N8Cl2O14]
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 [9.6510]
_cell_length_b [9.6720]
_cell_length_c [10.2190]
_cell_angle_alpha [72.4400]
_cell_angle_beta [88.8100]
_cell_angle_gamma [72.8200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C14N4ClO7]
_chemical_formula_sum '[H38 C28 N8 Cl2 O14]'
_cell_volume [866.4103]
_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 0.0032 0.2590 0.4692 1.0
H H1 2 0.0181 0.6343 0.9467 1.0
H H2 2 0.0358 0.6080 0.6703 1.0
H H3 2 0.0372 0.0754 0.7804 1.0
H H4 2 0.0377 0.2088 0.1514 1.0
H H5 2 0.1147 0.0003 0.9292 1.0
H H6 2 0.1534 0.6239 0.5632 1.0
H H7 2 0.1567 0.8442 0.4000 1.0
H H8 2 0.1660 0.1257 0.8213 1.0
H H9 2 0.2100 0.9864 0.1830 1.0
H H10 2 0.2868 0.6117 0.8136 1.0
H H11 2 0.2996 0.3456 0.5107 1.0
H H12 2 0.3546 0.1609 0.3806 1.0
H H13 2 0.3771 0.9240 0.2233 1.0
H H14 2 0.4080 0.3223 0.6332 1.0
H H15 2 0.4465 0.5343 0.8292 1.0
H H16 2 0.4573 0.7079 0.0296 1.0
H H17 2 0.4633 0.2508 0.5158 1.0
H H18 2 0.4769 0.9233 0.8783 1.0
C C19 2 0.0722 0.6788 0.6021 1.0
C C20 2 0.1286 0.0414 0.8336 1.0
C C21 2 0.1811 0.8767 0.5834 1.0
C C22 2 0.1883 0.2832 0.0616 1.0
C C23 2 0.1935 0.8989 0.4436 1.0
C C24 2 0.2342 0.9593 0.6489 1.0
C C25 2 0.2617 0.0039 0.3685 1.0
C C26 2 0.2902 0.0070 0.2211 1.0
C C27 2 0.2990 0.0668 0.5722 1.0
C C28 2 0.3092 0.1502 0.1240 1.0
C C29 2 0.3121 0.0890 0.4315 1.0
C C30 2 0.3394 0.4092 0.9374 1.0
C C31 2 0.3828 0.2759 0.5701 1.0
C C32 2 0.4412 0.1597 0.0850 1.0
N N33 2 0.0535 0.2862 0.0924 1.0
N N34 2 0.2052 0.4081 0.9687 1.0
N N35 2 0.3600 0.5329 0.8498 1.0
N N36 2 0.4574 0.2881 0.9931 1.0
Cl Cl37 2 0.2562 0.5892 0.2236 1.0
O O38 2 0.1182 0.5842 0.2534 1.0
O O39 2 0.1183 0.7739 0.6652 1.0
O O40 2 0.2290 0.9270 0.7892 1.0
O O41 2 0.2540 0.7011 0.0944 1.0
O O42 2 0.3222 0.6244 0.3261 1.0
O O43 2 0.3469 0.4439 0.2198 1.0
O O44 2 0.3496 0.1409 0.6453 1.0
]
|
[0.301,0.203,0.298,0.224,0.308,0.367,0.26,0.383,0.237,0.212,0.267,0.322,0.177,0.21,0.483,0.279,0.259,0.252,0.447,0.879,1.0,0.921,0.82,0.63,0.586,0.533,0.521,0.446,0.409,0.376,0.323,0.284,0.273,0.267,0.266,0.235,0.235,0.233,0.226,0.223]
|
COD
|
2209102
|
C16H16O4
|
data_[H128C128O32]
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 [24.7310]
_cell_length_b [7.2792]
_cell_length_c [16.1510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C4O]
_chemical_formula_sum '[H128 C128 O32]'
_cell_volume [2895.2106]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0004 0.4657 0.8450 1.0
H H1 8 0.0183 0.0787 0.1820 1.0
H H2 8 0.0364 0.1018 0.0487 1.0
H H3 8 0.0408 0.4092 0.9764 1.0
H H4 8 0.0477 0.1048 0.5736 1.0
H H5 8 0.0492 0.3825 0.4546 1.0
H H6 8 0.0497 0.3331 0.8382 1.0
H H7 8 0.0552 0.4577 0.3174 1.0
H H8 8 0.0725 0.0279 0.7063 1.0
H H9 8 0.0741 0.1816 0.1842 1.0
H H10 8 0.1373 0.1351 0.8393 1.0
H H11 8 0.1744 0.2516 0.7273 1.0
H H12 8 0.1762 0.3555 0.1684 1.0
H H13 8 0.2015 0.4245 0.4051 1.0
H H14 8 0.2057 0.0721 0.6006 1.0
H H15 8 0.2321 0.2392 0.2757 1.0
C C16 8 0.0392 0.4552 0.8526 1.0
C C17 8 0.0558 0.0673 0.1717 1.0
C C18 8 0.0581 0.4925 0.9401 1.0
C C19 8 0.0594 0.0208 0.0843 1.0
C C20 8 0.1263 0.0038 0.9906 1.0
C C21 8 0.1414 0.4937 0.5240 1.0
C C22 8 0.1749 0.1376 0.8389 1.0
C C23 8 0.1860 0.0112 0.9835 1.0
C C24 8 0.1968 0.2067 0.7721 1.0
C C25 8 0.2012 0.4905 0.0221 1.0
C C26 8 0.2077 0.0686 0.9085 1.0
C C27 8 0.2136 0.3570 0.1655 1.0
C C28 8 0.2202 0.0387 0.5516 1.0
C C29 8 0.2239 0.4600 0.4518 1.0
C C30 8 0.2351 0.4299 0.0941 1.0
C C31 8 0.2470 0.2891 0.2298 1.0
O O32 8 0.0920 0.0366 0.4366 1.0
O O33 8 0.1152 0.0421 0.0676 1.0
O O34 8 0.1162 0.4666 0.9494 1.0
O O35 8 0.1177 0.4472 0.5817 1.0
]
|
[0.16,0.21,0.122,0.6,0.374,0.593,0.921,0.393,0.431,0.312,0.655,0.483,0.794,0.322,0.733,0.292,0.383,0.501,0.235,0.356,1.0,0.607,0.431,0.12,0.089,0.084,0.073,0.061,0.061,0.043,0.04,0.04,0.039,0.035,0.033,0.031,0.031,0.028,0.028,0.027]
|
COD
|
2102786
|
C6H3N5O6
|
data_[H12C24N20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.3229]
_cell_length_b [7.0005]
_cell_length_c [9.3471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H3C6N5O6]
_chemical_formula_sum '[H12 C24 N20 O24]'
_cell_volume [871.7756]
_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 0.6320 0.4341 1.0
H H1 4 0.0577 0.6317 0.7601 1.0
H H2 4 0.1976 0.8005 0.2642 1.0
C C3 4 0.0138 0.3633 0.3143 1.0
C C4 4 0.0615 0.4952 0.4006 1.0
C C5 4 0.0777 0.0197 0.2568 1.0
C C6 4 0.1505 0.4104 0.4488 1.0
C C7 4 0.1669 0.9357 0.2988 1.0
C C8 4 0.2171 0.0717 0.3797 1.0
N N9 4 0.0016 0.9466 0.1686 1.0
N N10 4 0.0733 0.2038 0.3103 1.0
N N11 4 0.1575 0.2326 0.3900 1.0
N N12 4 0.1795 0.0745 0.9103 1.0
N N13 4 0.2089 0.4635 0.5679 1.0
O O14 4 0.0033 0.7743 0.1431 1.0
O O15 4 0.0619 0.9406 0.6228 1.0
O O16 4 0.1365 0.2301 0.9168 1.0
O O17 4 0.1376 0.9187 0.9241 1.0
O O18 4 0.2036 0.6314 0.6071 1.0
O O19 4 0.2425 0.3383 0.1291 1.0
]
|
[0.297,0.602,0.337,0.602,0.337,0.362,0.377,0.32,0.922,0.922,0.32,0.451,0.176,0.181,0.783,0.105,0.499,0.311,0.499,0.311,1.0,0.932,0.923,0.91,0.89,0.453,0.323,0.311,0.31,0.304,0.294,0.277,0.259,0.231,0.227,0.209,0.186,0.178,0.177,0.171]
|
COD
|
2200475
|
C21H20O3
|
data_[H80C84O12]
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 [9.1991]
_cell_length_b [7.3840]
_cell_length_c [25.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20(C7O)3]
_chemical_formula_sum '[H80 C84 O12]'
_cell_volume [1718.6207]
_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 0.0051 0.5494 0.0973 1.0
H H1 4 0.0442 0.1684 0.9471 1.0
H H2 4 0.0586 0.0152 0.3184 1.0
H H3 4 0.0670 0.7108 0.1344 1.0
H H4 4 0.0771 0.5203 0.3762 1.0
H H5 4 0.0890 0.1886 0.7940 1.0
H H6 4 0.1156 0.6101 0.2829 1.0
H H7 4 0.1443 0.2386 0.6440 1.0
H H8 4 0.1706 0.5260 0.0332 1.0
H H9 4 0.1917 0.2280 0.4442 1.0
H H10 4 0.1921 0.6548 0.7344 1.0
H H11 4 0.2000 0.0258 0.3623 1.0
H H12 4 0.2152 0.0261 0.0931 1.0
H H13 4 0.2367 0.2069 0.2927 1.0
H H14 4 0.3149 0.0945 0.7025 1.0
H H15 4 0.3428 0.1715 0.8738 1.0
H H16 4 0.4011 0.0531 0.5887 1.0
H H17 4 0.4310 0.5594 0.7502 1.0
H H18 4 0.4553 0.5687 0.6062 1.0
H H19 4 0.4916 0.6746 0.4908 1.0
C C20 4 0.0226 0.1541 0.3839 1.0
C C21 4 0.1077 0.2115 0.9233 1.0
C C22 4 0.1164 0.0945 0.3442 1.0
C C23 4 0.1618 0.0498 0.8941 1.0
C C24 4 0.1721 0.2480 0.8158 1.0
C C25 4 0.1874 0.6888 0.4586 1.0
C C26 4 0.2147 0.6430 0.2887 1.0
C C27 4 0.2425 0.2252 0.1486 1.0
C C28 4 0.2561 0.1098 0.8541 1.0
C C29 4 0.2604 0.7127 0.7600 1.0
C C30 4 0.2626 0.5766 0.0320 1.0
C C31 4 0.2849 0.0826 0.1185 1.0
C C32 4 0.2950 0.7164 0.9977 1.0
C C33 4 0.3122 0.5498 0.3252 1.0
C C34 4 0.3437 0.1919 0.6837 1.0
C C35 4 0.3902 0.5331 0.0619 1.0
C C36 4 0.4023 0.6569 0.7689 1.0
C C37 4 0.4291 0.0264 0.1265 1.0
C C38 4 0.4406 0.7429 0.0082 1.0
C C39 4 0.4625 0.6068 0.3363 1.0
C C40 4 0.4943 0.2460 0.6937 1.0
O O41 4 0.0564 0.7165 0.4496 1.0
O O42 4 0.2549 0.5633 0.4321 1.0
O O43 4 0.4958 0.1318 0.4518 1.0
]
|
[0.245,0.279,0.341,0.218,0.27,0.196,0.154,0.29,0.265,0.415,0.279,0.519,0.173,0.566,0.374,0.32,0.205,0.444,0.507,0.405,1.0,0.409,0.385,0.277,0.254,0.203,0.184,0.182,0.181,0.175,0.16,0.16,0.152,0.147,0.145,0.125,0.111,0.106,0.106,0.105]
|
COD
|
2217297
|
C28H31Cl2N2S4Sb
|
data_[Sb4H124C112S16N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8138]
_cell_length_b [13.6440]
_cell_length_c [18.8786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbH31C28S4(NCl)2]
_chemical_formula_sum '[Sb4 H124 C112 S16 N8 Cl8]'
_cell_volume [3177.7043]
_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
[
Sb Sb0 4 0.2164 0.0089 0.2345 1.0
H H1 4 0.0087 0.7291 0.5214 1.0
H H2 4 0.0355 0.6928 0.2278 1.0
H H3 4 0.0390 0.0848 0.0556 1.0
H H4 4 0.0474 0.0235 0.2825 1.0
H H5 4 0.0655 0.0795 0.7033 1.0
H H6 4 0.0694 0.2437 0.7286 1.0
H H7 4 0.0954 0.1329 0.5373 1.0
H H8 4 0.1394 0.1018 0.9111 1.0
H H9 4 0.1454 0.7060 0.7089 1.0
H H10 4 0.1500 0.6638 0.0090 1.0
H H11 4 0.1862 0.0541 0.0012 1.0
H H12 4 0.1903 0.5433 0.3874 1.0
H H13 4 0.2205 0.5715 0.0188 1.0
H H14 4 0.2411 0.7371 0.4757 1.0
H H15 4 0.2496 0.1374 0.6723 1.0
H H16 4 0.2583 0.6644 0.9409 1.0
H H17 4 0.2642 0.2128 0.9939 1.0
H H18 4 0.2854 0.5562 0.4839 1.0
H H19 4 0.2985 0.2192 0.2507 1.0
H H20 4 0.3213 0.1858 0.9080 1.0
H H21 4 0.3362 0.1151 0.5597 1.0
H H22 4 0.3430 0.1334 0.0602 1.0
H H23 4 0.3767 0.5757 0.9095 1.0
H H24 4 0.3929 0.7192 0.6533 1.0
H H25 4 0.4039 0.0508 0.6925 1.0
H H26 4 0.4180 0.5024 0.7230 1.0
H H27 4 0.4230 0.7429 0.5495 1.0
H H28 4 0.4252 0.6420 0.0585 1.0
H H29 4 0.4269 0.1476 0.9924 1.0
H H30 4 0.4471 0.1315 0.5103 1.0
H H31 4 0.4591 0.6819 0.1873 1.0
C C32 4 0.0221 0.1049 0.7203 1.0
C C33 4 0.0249 0.2026 0.7357 1.0
C C34 4 0.0376 0.7404 0.7382 1.0
C C35 4 0.0444 0.5430 0.7705 1.0
C C36 4 0.0531 0.2269 0.0336 1.0
C C37 4 0.0812 0.1407 0.0794 1.0
C C38 4 0.1035 0.6801 0.7271 1.0
C C39 4 0.1067 0.5813 0.7432 1.0
C C40 4 0.1154 0.1908 0.5685 1.0
C C41 4 0.1728 0.1389 0.1610 1.0
C C42 4 0.2039 0.0747 0.9611 1.0
C C43 4 0.2070 0.1933 0.6490 1.0
C C44 4 0.2229 0.6411 0.0303 1.0
C C45 4 0.2363 0.2211 0.1959 1.0
C C46 4 0.2479 0.5096 0.4375 1.0
C C47 4 0.2715 0.6975 0.9913 1.0
C C48 4 0.2724 0.6357 0.1774 1.0
C C49 4 0.2928 0.1471 0.0001 1.0
C C50 4 0.3494 0.1383 0.9538 1.0
C C51 4 0.3670 0.5032 0.3827 1.0
C C52 4 0.3783 0.5332 0.8075 1.0
C C53 4 0.3893 0.7015 0.0582 1.0
C C54 4 0.3942 0.7123 0.1401 1.0
C C55 4 0.4082 0.0950 0.5933 1.0
C C56 4 0.4201 0.5717 0.8882 1.0
C C57 4 0.4452 0.5268 0.7772 1.0
C C58 4 0.4487 0.0566 0.6726 1.0
C C59 4 0.4741 0.1037 0.5634 1.0
S S60 4 0.1623 0.5780 0.1541 1.0
S S61 4 0.3246 0.6303 0.3553 1.0
S S62 4 0.3800 0.6720 0.2843 1.0
S S63 4 0.4505 0.0518 0.8637 1.0
N N64 4 0.2970 0.6616 0.1220 1.0
N N65 4 0.3238 0.0375 0.9204 1.0
Cl Cl66 4 0.1907 0.5872 0.6136 1.0
Cl Cl67 4 0.2434 0.1087 0.3546 1.0
]
|
[0.125,0.191,0.144,0.288,0.138,0.28,0.261,0.412,0.426,0.488,0.451,0.626,0.566,0.463,0.409,0.324,0.376,0.2,0.174,0.327,1.0,0.996,0.966,0.923,0.786,0.752,0.726,0.705,0.683,0.641,0.628,0.609,0.6,0.594,0.59,0.587,0.576,0.561,0.555,0.549]
|
COD
|
2017321
|
C16H64Cl14N8Ni3
|
data_[Ni6H128C32N16Cl28]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0058]
_cell_length_b [20.0564]
_cell_length_c [10.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni3H64C16(N4Cl7)2]
_chemical_formula_sum '[Ni6 H128 C32 N16 Cl28]'
_cell_volume [2201.1721]
_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 4 0.1704 0.5902 0.6893 1.0
Ni Ni1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0003 0.5695 0.9790 1.0
H H3 4 0.0190 0.1771 0.3471 1.0
H H4 4 0.0331 0.1360 0.2268 1.0
H H5 4 0.0760 0.6164 0.1813 1.0
H H6 4 0.0891 0.1819 0.8899 1.0
H H7 4 0.0958 0.2252 0.0761 1.0
H H8 4 0.1043 0.1267 0.5450 1.0
H H9 4 0.1051 0.0494 0.3452 1.0
H H10 4 0.1464 0.1343 0.9596 1.0
H H11 4 0.1515 0.0521 0.5437 1.0
H H12 4 0.1903 0.7300 0.9912 1.0
H H13 4 0.1909 0.1017 0.3667 1.0
H H14 4 0.2122 0.2391 0.5108 1.0
H H15 4 0.2434 0.2001 0.0970 1.0
H H16 4 0.2539 0.6731 0.0728 1.0
H H17 4 0.2555 0.1443 0.7836 1.0
H H18 4 0.2951 0.2163 0.8272 1.0
H H19 4 0.3061 0.7466 0.0872 1.0
H H20 4 0.3331 0.7185 0.3316 1.0
H H21 4 0.3420 0.6732 0.8856 1.0
H H22 4 0.3426 0.0380 0.6924 1.0
H H23 4 0.3533 0.1540 0.8976 1.0
H H24 4 0.3605 0.5278 0.1176 1.0
H H25 4 0.3691 0.5838 0.3270 1.0
H H26 4 0.3717 0.5151 0.3954 1.0
H H27 4 0.4407 0.6833 0.9729 1.0
H H28 4 0.4482 0.7062 0.4305 1.0
H H29 4 0.4514 0.0480 0.2739 1.0
H H30 4 0.4516 0.5137 0.7162 1.0
H H31 4 0.4578 0.0325 0.6006 1.0
H H32 4 0.4758 0.7484 0.3140 1.0
H H33 4 0.4892 0.5660 0.4176 1.0
C C34 4 0.0130 0.1334 0.3114 1.0
C C35 4 0.0895 0.0838 0.5079 1.0
C C36 4 0.1798 0.2188 0.0386 1.0
C C37 4 0.2717 0.7138 0.0303 1.0
C C38 4 0.2763 0.1717 0.8534 1.0
C C39 4 0.4066 0.0085 0.6582 1.0
C C40 4 0.4106 0.7376 0.3726 1.0
C C41 4 0.4255 0.5484 0.3581 1.0
N N42 4 0.1094 0.0887 0.3754 1.0
N N43 4 0.1612 0.1727 0.9334 1.0
N N44 4 0.3718 0.7010 0.9369 1.0
N N45 4 0.4973 0.5181 0.2568 1.0
Cl Cl46 4 0.0501 0.0358 0.7975 1.0
Cl Cl47 4 0.0868 0.6956 0.7513 1.0
Cl Cl48 4 0.1078 0.6064 0.4803 1.0
Cl Cl49 4 0.2125 0.0382 0.0944 1.0
Cl Cl50 4 0.2423 0.5534 0.8856 1.0
Cl Cl51 4 0.3931 0.6247 0.6583 1.0
Cl Cl52 4 0.3984 0.1500 0.3771 1.0
]
|
[0.561,0.417,0.22,0.545,0.346,0.601,0.488,0.92,0.607,0.56,0.473,0.336,0.771,0.512,0.262,0.784,0.375,0.763,0.475,0.733,1.0,0.789,0.723,0.622,0.52,0.517,0.488,0.389,0.371,0.369,0.364,0.351,0.322,0.321,0.317,0.3,0.297,0.294,0.293,0.269]
|
COD
|
2219567
|
C15H17AuCl3N3O3
|
data_[H68Au4C60N12Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
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 [8.4486]
_cell_length_b [6.9766]
_cell_length_c [31.1581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17AuC15N3(ClO)3]
_chemical_formula_sum '[H68 Au4 C60 N12 Cl12 O12]'
_cell_volume [1831.1433]
_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 0.0237 0.7331 0.4999 1.0
H H1 4 0.0261 0.7220 0.6555 1.0
H H2 4 0.0478 0.2331 0.7452 1.0
H H3 4 0.0931 0.7020 0.6949 1.0
H H4 4 0.1293 0.6721 0.3118 1.0
H H5 4 0.2436 0.1564 0.3984 1.0
H H6 4 0.2573 0.1729 0.3238 1.0
H H7 4 0.2766 0.5986 0.5069 1.0
H H8 4 0.2823 0.5976 0.3775 1.0
H H9 4 0.2926 0.0963 0.7322 1.0
H H10 4 0.3000 0.5750 0.6021 1.0
H H11 4 0.3221 0.7251 0.7508 1.0
H H12 4 0.3421 0.5941 0.7213 1.0
H H13 4 0.4060 0.0050 0.1296 1.0
H H14 4 0.4064 0.5297 0.4455 1.0
H H15 4 0.4592 0.0313 0.4409 1.0
H H16 4 0.4806 0.0570 0.2926 1.0
Au Au17 4 0.2115 0.1403 0.5764 1.0
C C18 4 0.0097 0.2448 0.6410 1.0
C C19 4 0.0305 0.7284 0.3173 1.0
C C20 4 0.0750 0.2155 0.7164 1.0
C C21 4 0.0770 0.7047 0.4749 1.0
C C22 4 0.0803 0.7036 0.3994 1.0
C C23 4 0.2201 0.1337 0.7089 1.0
C C24 4 0.2269 0.6252 0.4792 1.0
C C25 4 0.2298 0.6246 0.4027 1.0
C C26 4 0.2570 0.1078 0.6667 1.0
C C27 4 0.3033 0.5848 0.4429 1.0
C C28 4 0.3349 0.1113 0.3855 1.0
C C29 4 0.3430 0.1197 0.3415 1.0
C C30 4 0.4020 0.0253 0.6512 1.0
C C31 4 0.4625 0.0358 0.4105 1.0
C C32 4 0.4749 0.0513 0.3229 1.0
N N33 4 0.0062 0.7421 0.4363 1.0
N N34 4 0.1517 0.1657 0.6354 1.0
N N35 4 0.4098 0.0307 0.6075 1.0
Cl Cl36 4 0.0687 0.7440 0.5833 1.0
Cl Cl37 4 0.2884 0.1286 0.5083 1.0
Cl Cl38 4 0.4400 0.5621 0.3027 1.0
O O39 4 0.0068 0.7312 0.6814 1.0
O O40 4 0.2720 0.6424 0.7355 1.0
O O41 4 0.3810 0.5056 0.6032 1.0
]
|
[0.278,0.483,0.562,0.274,0.473,0.278,0.385,0.461,0.292,0.343,0.521,0.715,0.412,0.453,0.508,0.35,0.496,0.676,0.475,0.54,1.0,0.448,0.44,0.426,0.417,0.416,0.391,0.372,0.364,0.36,0.339,0.318,0.307,0.298,0.283,0.28,0.279,0.279,0.274,0.262]
|
COD
|
2209086
|
Cl3NbSe
|
data_[Nb4Se4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.2993]
_cell_length_b [6.7205]
_cell_length_c [11.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbSeCl3]
_chemical_formula_sum '[Nb4 Se4 Cl12]'
_cell_volume [500.5645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0729 0.3574 0.1455 1.0
Se Se1 4 0.1702 0.0752 0.3008 1.0
Cl Cl2 4 0.1572 0.3211 0.5437 1.0
Cl Cl3 4 0.2470 0.4475 0.8044 1.0
Cl Cl4 4 0.3565 0.2079 0.0679 1.0
]
|
[0.395,0.729,0.407,0.488,0.456,0.562,0.527,0.501,0.562,0.483,0.536,0.712,0.476,0.412,0.535,0.522,0.936,0.867,0.552,0.6,1.0,0.885,0.797,0.715,0.672,0.556,0.53,0.461,0.445,0.379,0.366,0.356,0.329,0.327,0.32,0.314,0.304,0.301,0.296,0.296]
|
COD
|
2230860
|
C15H12FN
|
data_[H48C60N4F4]
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 [7.7900]
_cell_length_b [17.1250]
_cell_length_c [8.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C15NF]
_chemical_formula_sum '[H48 C60 N4 F4]'
_cell_volume [1102.5988]
_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 0.0164 0.5695 0.0122 1.0
H H1 4 0.0543 0.2335 0.8462 1.0
H H2 4 0.1900 0.6936 0.5840 1.0
H H3 4 0.2052 0.5146 0.7507 1.0
H H4 4 0.2274 0.2384 0.6766 1.0
H H5 4 0.2390 0.0146 0.9840 1.0
H H6 4 0.2545 0.0426 0.4034 1.0
H H7 4 0.2725 0.6233 0.9744 1.0
H H8 4 0.3395 0.0579 0.2648 1.0
H H9 4 0.4166 0.0201 0.8188 1.0
H H10 4 0.4404 0.7191 0.4246 1.0
H H11 4 0.4854 0.6947 0.1805 1.0
C C12 4 0.0281 0.1228 0.0467 1.0
C C13 4 0.0707 0.6126 0.2416 1.0
C C14 4 0.0708 0.0899 0.1983 1.0
C C15 4 0.1007 0.5997 0.0955 1.0
C C16 4 0.1282 0.1901 0.8413 1.0
C C17 4 0.1309 0.1239 0.9355 1.0
C C18 4 0.1987 0.6585 0.3623 1.0
C C19 4 0.2309 0.1936 0.7413 1.0
C C20 4 0.2314 0.0396 0.2870 1.0
C C21 4 0.2382 0.0606 0.9235 1.0
C C22 4 0.2529 0.6312 0.0738 1.0
C C23 4 0.3388 0.1301 0.7380 1.0
C C24 4 0.3432 0.0633 0.8255 1.0
C C25 4 0.3545 0.6892 0.3419 1.0
C C26 4 0.3796 0.6747 0.1972 1.0
N N27 4 0.1358 0.6639 0.4896 1.0
F F28 4 0.4446 0.1341 0.6427 1.0
]
|
[0.557,0.319,0.177,0.685,0.544,0.239,0.828,0.134,0.115,0.415,0.53,0.427,0.471,0.63,0.676,0.343,0.452,0.43,0.27,0.717,1.0,0.721,0.588,0.552,0.397,0.397,0.389,0.298,0.298,0.295,0.234,0.233,0.229,0.2,0.2,0.194,0.191,0.172,0.166,0.165]
|
COD
|
2202530
|
C6H2N2S2
|
data_[H4C12S4N4]
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 [5.6400]
_cell_length_b [8.2420]
_cell_length_c [8.8190]
_cell_angle_alpha [108.3200]
_cell_angle_beta [104.3250]
_cell_angle_gamma [107.9190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HC3SN]
_chemical_formula_sum '[H4 C12 S4 N4]'
_cell_volume [342.3673]
_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 0.1800 0.9010 0.1690 1.0
H H1 2 0.4270 0.1140 0.6490 1.0
C C2 2 0.0029 0.5023 0.7524 1.0
C C3 2 0.0436 0.7611 0.6700 1.0
C C4 2 0.1595 0.6700 0.7611 1.0
C C5 2 0.1795 0.8042 0.2116 1.0
C C6 2 0.3932 0.8002 0.3090 1.0
C C7 2 0.4417 0.7609 0.8628 1.0
S S8 2 0.1289 0.3810 0.8531 1.0
S S9 2 0.3428 0.6090 0.3612 1.0
N N10 2 0.0510 0.1719 0.4079 1.0
N N11 2 0.3341 0.1710 0.0567 1.0
]
|
[0.363,0.541,0.252,0.761,0.367,0.233,0.313,0.386,0.446,0.609,0.278,0.847,0.332,0.817,0.198,0.457,0.584,0.755,0.191,0.7,1.0,0.272,0.235,0.192,0.184,0.174,0.164,0.158,0.146,0.131,0.124,0.118,0.118,0.115,0.108,0.102,0.098,0.097,0.095,0.094]
|
COD
|
2014644
|
C12H22ClN3O
|
data_[H44C24N6Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7458]
_cell_length_b [9.2177]
_cell_length_c [9.7938]
_cell_angle_alpha [96.3390]
_cell_angle_beta [105.0220]
_cell_angle_gamma [100.6490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C12N3ClO]
_chemical_formula_sum '[H44 C24 N6 Cl2 O2]'
_cell_volume [738.9277]
_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 0.0230 0.8870 0.2850 1.0
H H1 2 0.0344 0.3840 0.6901 1.0
H H2 2 0.0693 0.7034 0.8075 1.0
H H3 2 0.1001 0.2057 0.5088 1.0
H H4 2 0.1246 0.3974 0.8532 1.0
H H5 2 0.1408 0.4690 0.1638 1.0
H H6 2 0.1801 0.9764 0.1626 1.0
H H7 2 0.1903 0.7215 0.5883 0.272
H H8 2 0.2172 0.4680 0.7508 1.0
H H9 2 0.2211 0.5939 0.4859 0.272
H H10 2 0.2369 0.1195 0.5625 1.0
H H11 2 0.2507 0.5916 0.4962 0.728
H H12 2 0.2681 0.8939 0.8695 1.0
H H13 2 0.2720 0.7860 0.2900 1.0
H H14 2 0.2823 0.2925 0.5643 1.0
H H15 2 0.2931 0.2449 0.7949 1.0
H H16 2 0.3166 0.8401 0.5641 0.728
H H17 2 0.3283 0.0379 0.8248 1.0
H H18 2 0.3492 0.6614 0.6345 0.272
H H19 2 0.3896 0.8916 0.5526 0.272
H H20 2 0.3906 0.1484 0.1357 1.0
H H21 2 0.3928 0.6004 0.4252 0.728
H H22 2 0.4060 0.5220 0.1250 1.0
H H23 2 0.4314 0.6420 0.5920 0.728
H H24 2 0.4508 0.7672 0.4731 0.272
H H25 2 0.4647 0.8516 0.5009 0.728
H H26 2 0.4910 0.3970 0.1010 1.0
C C27 2 0.0233 0.2666 0.1814 1.0
C C28 2 0.0332 0.1167 0.1824 1.0
C C29 2 0.1006 0.9953 0.7996 1.0
C C30 2 0.1362 0.3857 0.7581 1.0
C C31 2 0.1493 0.3699 0.1640 1.0
C C32 2 0.1721 0.0757 0.1637 1.0
C C33 2 0.1875 0.2401 0.7266 1.0
C C34 2 0.2031 0.2119 0.5770 1.0
C C35 2 0.2716 0.6835 0.5549 0.272
C C36 2 0.2894 0.3286 0.1466 1.0
C C37 2 0.2983 0.1787 0.1470 1.0
C C38 2 0.3546 0.7966 0.4878 1.0
C C39 2 0.3576 0.6454 0.5014 0.728
N N40 2 0.0685 0.1155 0.7472 1.0
N N41 2 0.2497 0.9731 0.8355 1.0
N N42 2 0.4164 0.4300 0.1313 1.0
Cl Cl43 2 0.3940 0.7807 0.0810 1.0
O O44 2 0.2560 0.8158 0.3556 1.0
]
|
[0.272,0.242,0.319,0.286,0.31,0.255,0.289,0.241,0.336,0.386,0.483,0.364,0.221,0.593,0.554,0.373,0.328,0.448,0.424,0.574,1.0,0.949,0.624,0.571,0.415,0.376,0.369,0.368,0.341,0.31,0.28,0.279,0.262,0.222,0.207,0.197,0.196,0.195,0.195,0.187]
|
COD
|
2231136
|
C14H19N3O
|
data_[H76C56N12O4]
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 [9.1195]
_cell_length_b [11.9614]
_cell_length_c [12.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C14N3O]
_chemical_formula_sum '[H76 C56 N12 O4]'
_cell_volume [1313.2708]
_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 0.0132 0.7118 0.8497 1.0
H H1 4 0.0287 0.0632 0.4521 1.0
H H2 4 0.0366 0.9482 0.2429 1.0
H H3 4 0.0606 0.7216 0.1392 1.0
H H4 4 0.0614 0.6576 0.2561 1.0
H H5 4 0.0731 0.3875 0.8500 1.0
H H6 4 0.0805 0.4175 0.4332 1.0
H H7 4 0.0861 0.8963 0.3599 1.0
H H8 4 0.0897 0.2450 0.5478 1.0
H H9 4 0.0960 0.9900 0.9308 1.0
H H10 4 0.1123 0.5258 0.1179 1.0
H H11 4 0.1212 0.2959 0.6684 1.0
H H12 4 0.1434 0.2570 0.9840 1.0
H H13 4 0.1469 0.2729 0.2490 1.0
H H14 4 0.1488 0.7116 0.5933 1.0
H H15 4 0.1643 0.8618 0.7212 1.0
H H16 4 0.1884 0.0999 0.1592 1.0
H H17 4 0.1969 0.2205 0.3655 1.0
H H18 4 0.2126 0.5490 0.8232 1.0
C C19 4 0.0088 0.6650 0.1846 1.0
C C20 4 0.0101 0.5529 0.1240 1.0
C C21 4 0.0820 0.9659 0.3155 1.0
C C22 4 0.0873 0.2298 0.6278 1.0
C C23 4 0.0954 0.5610 0.5241 1.0
C C24 4 0.1364 0.4837 0.4436 1.0
C C25 4 0.1481 0.2037 0.2940 1.0
C C26 4 0.1579 0.4003 0.8940 1.0
C C27 4 0.1673 0.0725 0.7599 1.0
C C28 4 0.1772 0.6583 0.5389 1.0
C C29 4 0.1861 0.1324 0.6535 1.0
C C30 4 0.1996 0.3231 0.9738 1.0
C C31 4 0.2333 0.1134 0.2329 1.0
C C32 4 0.2404 0.4965 0.8785 1.0
N N33 4 0.0286 0.0389 0.9107 1.0
N N34 4 0.0501 0.0959 0.8172 1.0
N N35 4 0.2319 0.0095 0.2982 1.0
O O36 4 0.2168 0.8962 0.0886 1.0
]
|
[0.284,0.213,0.164,0.284,0.213,0.197,0.213,0.213,0.26,0.282,0.282,0.317,0.317,0.257,0.257,0.231,0.388,0.388,0.34,0.342,1.0,0.963,0.959,0.958,0.92,0.593,0.524,0.511,0.441,0.406,0.397,0.397,0.379,0.353,0.351,0.327,0.321,0.321,0.308,0.298]
|
COD
|
2021453
|
C28H26HgI2N2O4
|
data_[Hg2H52C56I4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2783]
_cell_length_b [10.0060]
_cell_length_c [16.6950]
_cell_angle_alpha [98.7770]
_cell_angle_beta [100.2960]
_cell_angle_gamma [109.3960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH26C28I2(NO2)2]
_chemical_formula_sum '[Hg2 H52 C56 I4 N4 O8]'
_cell_volume [1400.4211]
_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
[
Hg Hg0 2 0.3073 0.4278 0.7105 1.0
H H1 2 0.0046 0.2219 0.1667 1.0
H H2 2 0.0306 0.9185 0.1099 1.0
H H3 2 0.0525 0.2735 0.4659 1.0
H H4 2 0.0548 0.8966 0.9722 1.0
H H5 2 0.0751 0.1550 0.7370 1.0
H H6 2 0.0940 0.7667 0.1912 1.0
H H7 2 0.1203 0.7600 0.7818 1.0
H H8 2 0.1330 0.0555 0.2672 1.0
H H9 2 0.1448 0.8435 0.4685 1.0
H H10 2 0.1731 0.8931 0.8611 1.0
H H11 2 0.1815 0.5878 0.1340 1.0
H H12 2 0.1906 0.2730 0.3654 1.0
H H13 2 0.2200 0.5227 0.9266 1.0
H H14 2 0.2643 0.5922 0.4983 1.0
H H15 2 0.2744 0.8250 0.3797 1.0
H H16 2 0.2904 0.4581 0.0770 1.0
H H17 2 0.3252 0.1265 0.5359 1.0
H H18 2 0.3498 0.7323 0.6303 1.0
H H19 2 0.3513 0.5040 0.4503 1.0
H H20 2 0.3874 0.5375 0.5502 1.0
H H21 2 0.3972 0.2110 0.8004 1.0
H H22 2 0.4002 0.2776 0.0854 1.0
H H23 2 0.4002 0.9453 0.7293 1.0
H H24 2 0.4192 0.8319 0.2770 1.0
H H25 2 0.4963 0.8832 0.9726 1.0
H H26 2 0.4978 0.0832 0.8829 1.0
C C27 2 0.0261 0.1863 0.4251 1.0
C C28 2 0.0510 0.0702 0.6948 1.0
C C29 2 0.0664 0.8464 0.0865 1.0
C C30 2 0.0718 0.0564 0.3071 1.0
C C31 2 0.0803 0.8335 0.0045 1.0
C C32 2 0.0999 0.9409 0.5723 1.0
C C33 2 0.1038 0.7561 0.1351 1.0
C C34 2 0.1060 0.7905 0.8376 1.0
C C35 2 0.1086 0.1864 0.3666 1.0
C C36 2 0.1320 0.7273 0.9698 1.0
C C37 2 0.1415 0.0740 0.6339 1.0
C C38 2 0.1558 0.6500 0.1012 1.0
C C39 2 0.1702 0.6350 0.0185 1.0
C C40 2 0.1785 0.9336 0.5079 1.0
C C41 2 0.2837 0.4487 0.0189 1.0
C C42 2 0.3327 0.3269 0.8907 1.0
C C43 2 0.3366 0.3472 0.9788 1.0
C C44 2 0.3508 0.9145 0.3776 1.0
C C45 2 0.3629 0.5751 0.5007 1.0
C C46 2 0.3775 0.0402 0.4353 1.0
C C47 2 0.3964 0.2263 0.8579 1.0
C C48 2 0.4001 0.2651 0.0278 1.0
C C49 2 0.4262 0.8216 0.6279 1.0
C C50 2 0.4357 0.9184 0.3161 1.0
C C51 2 0.4558 0.9494 0.6866 1.0
C C52 2 0.4569 0.1505 0.9072 1.0
C C53 2 0.4604 0.1696 0.9940 1.0
C C54 2 0.4912 0.1740 0.4337 1.0
I I55 2 0.0425 0.4679 0.6532 1.0
I I56 2 0.3808 0.4649 0.2638 1.0
N N57 2 0.2251 0.5321 0.9805 1.0
N N58 2 0.2952 0.0435 0.4991 1.0
O O59 2 0.1485 0.7038 0.8906 1.0
O O60 2 0.2563 0.1900 0.6329 1.0
O O61 2 0.2749 0.4007 0.8465 1.0
O O62 2 0.4891 0.7101 0.5057 1.0
]
|
[0.222,0.222,0.248,0.603,0.495,0.51,0.498,0.461,0.51,0.514,0.514,0.526,0.454,0.442,0.695,0.274,0.274,0.471,0.526,0.471,1.0,0.937,0.919,0.861,0.746,0.67,0.668,0.664,0.653,0.629,0.571,0.571,0.55,0.546,0.529,0.528,0.524,0.522,0.521,0.519]
|
COD
|
2212165
|
C30H22Br2O2
|
data_[H44C60Br4O4]
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 [5.7813]
_cell_length_b [14.6794]
_cell_length_c [14.2828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C15BrO]
_chemical_formula_sum '[H44 C60 Br4 O4]'
_cell_volume [1181.1147]
_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 0.0075 0.1547 0.6272 1.0
H H1 4 0.0435 0.1359 0.7896 1.0
H H2 4 0.0545 0.1015 0.9419 1.0
H H3 4 0.1279 0.5846 0.2724 1.0
H H4 4 0.2145 0.5363 0.4339 1.0
H H5 4 0.3315 0.6099 0.9819 1.0
H H6 4 0.3484 0.0506 0.5737 1.0
H H7 4 0.3523 0.1377 0.0714 1.0
H H8 4 0.3748 0.0400 0.7370 1.0
H H9 4 0.4260 0.7247 0.3077 1.0
H H10 4 0.4401 0.2401 0.3361 1.0
C C11 4 0.0120 0.1129 0.2198 1.0
C C12 4 0.0498 0.5583 0.5481 1.0
C C13 4 0.0544 0.5401 0.4422 1.0
C C14 4 0.0872 0.1016 0.1341 1.0
C C15 4 0.0989 0.6191 0.7530 1.0
C C16 4 0.1158 0.6293 0.8515 1.0
C C17 4 0.1482 0.1638 0.2935 1.0
C C18 4 0.2873 0.5783 0.6149 1.0
C C19 4 0.2925 0.5867 0.7197 1.0
C C20 4 0.2980 0.1436 0.1248 1.0
C C21 4 0.3218 0.6035 0.9164 1.0
C C22 4 0.3568 0.2061 0.2851 1.0
C C23 4 0.4294 0.1958 0.1994 1.0
C C24 4 0.4874 0.0687 0.6165 1.0
C C25 4 0.4993 0.5617 0.7858 1.0
Br Br26 4 0.0426 0.1774 0.4097 1.0
O O27 4 0.4694 0.5851 0.5859 1.0
]
|
[0.307,0.292,0.408,0.284,0.349,0.462,0.524,0.223,0.173,0.287,0.497,0.588,0.375,0.317,0.35,0.539,0.37,0.513,0.445,0.451,1.0,0.72,0.687,0.605,0.575,0.367,0.36,0.35,0.342,0.339,0.318,0.314,0.286,0.286,0.282,0.281,0.281,0.277,0.273,0.266]
|
COD
|
2215643
|
C14H25N3O4S
|
data_[H50C28S2N6O8]
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 [7.4207]
_cell_length_b [7.3115]
_cell_length_c [16.4210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H25C14SN3O4]
_chemical_formula_sum '[H50 C28 S2 N6 O8]'
_cell_volume [868.4622]
_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 0.0185 0.8195 0.3543 1.0
H H1 2 0.0258 0.3211 0.5565 1.0
H H2 2 0.0272 0.1098 0.8819 1.0
H H3 2 0.0280 0.4059 0.2713 1.0
H H4 2 0.0330 0.0063 0.1359 1.0
H H5 2 0.0374 0.2795 0.0557 1.0
H H6 2 0.0550 0.2046 0.2434 1.0
H H7 2 0.1168 0.5452 0.4156 1.0
H H8 2 0.1171 0.0976 0.4131 1.0
H H9 2 0.1200 0.4645 0.9457 1.0
H H10 2 0.1471 0.1199 0.8146 1.0
H H11 2 0.1640 0.3649 0.2130 1.0
H H12 2 0.1852 0.5100 0.7896 1.0
H H13 2 0.2262 0.0039 0.4956 1.0
H H14 2 0.2267 0.6427 0.4969 1.0
H H15 2 0.2419 0.0833 0.9084 1.0
H H16 2 0.2517 0.8941 0.0209 1.0
H H17 2 0.2767 0.6802 0.0331 1.0
H H18 2 0.3388 0.4737 0.8715 1.0
H H19 2 0.3710 0.1990 0.6550 1.0
H H20 2 0.3730 0.4060 0.6500 1.0
H H21 2 0.3780 0.5700 0.3830 1.0
H H22 2 0.4080 0.0700 0.3940 1.0
H H23 2 0.4693 0.9301 0.8096 1.0
H H24 2 0.4756 0.2258 0.1970 1.0
C C25 2 0.0493 0.3306 0.2265 1.0
C C26 2 0.0735 0.8206 0.4137 1.0
C C27 2 0.0760 0.7470 0.9264 1.0
C C28 2 0.0849 0.5456 0.8980 1.0
C C29 2 0.1092 0.8566 0.8504 1.0
C C30 2 0.1336 0.0612 0.8652 1.0
C C31 2 0.1889 0.6527 0.4365 1.0
C C32 2 0.1890 0.9908 0.4354 1.0
C C33 2 0.2346 0.5506 0.8465 1.0
C C34 2 0.2545 0.7783 0.9923 1.0
C C35 2 0.2928 0.7553 0.8484 1.0
C C36 2 0.3974 0.7795 0.9399 1.0
C C37 2 0.4206 0.8098 0.7919 1.0
C C38 2 0.4246 0.8182 0.3844 1.0
S S39 2 0.3361 0.8180 0.6817 1.0
N N40 2 0.3515 0.6619 0.4010 1.0
N N41 2 0.3521 0.9775 0.4001 1.0
N N42 2 0.4278 0.3172 0.6490 1.0
O O43 2 0.2274 0.6533 0.6561 1.0
O O44 2 0.2306 0.9848 0.6634 1.0
O O45 2 0.4382 0.2951 0.0360 1.0
O O46 2 0.4966 0.3208 0.3520 1.0
]
|
[0.191,0.191,0.148,0.247,0.229,0.338,0.282,0.273,0.273,0.161,0.136,0.254,0.308,0.282,0.184,0.382,0.403,0.459,0.338,0.34,1.0,0.989,0.976,0.9,0.876,0.85,0.587,0.578,0.575,0.564,0.561,0.463,0.451,0.432,0.428,0.427,0.423,0.417,0.385,0.365]
|
COD
|
2018943
|
C32H30N2O8Zn
|
data_[Zn4H120C128N8O32]
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 [C2/c]
_cell_length_a [26.6175]
_cell_length_b [6.0635]
_cell_length_c [18.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH30C32(NO4)2]
_chemical_formula_sum '[Zn4 H120 C128 N8 O32]'
_cell_volume [2830.4951]
_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 0.4827 0.2500 1.0
H H1 8 0.0567 0.1339 0.7141 1.0
H H2 8 0.0616 0.0748 0.1159 1.0
H H3 8 0.0638 0.2626 0.0238 1.0
H H4 8 0.0650 0.4599 0.9213 1.0
H H5 8 0.1050 0.2740 0.5287 1.0
H H6 8 0.1300 0.1250 0.8818 1.0
H H7 8 0.1363 0.1697 0.4804 1.0
H H8 8 0.1443 0.4606 0.7200 1.0
H H9 8 0.1597 0.1730 0.2965 1.0
H H10 8 0.1663 0.3256 0.5491 1.0
H H11 8 0.1824 0.3543 0.6823 1.0
H H12 8 0.1854 0.4404 0.9311 1.0
H H13 8 0.2061 0.4868 0.2523 1.0
H H14 8 0.2356 0.1341 0.5414 1.0
H H15 8 0.2389 0.0155 0.3210 1.0
C C16 8 0.0008 0.0676 0.9674 1.0
C C17 8 0.0321 0.1606 0.6654 1.0
C C18 8 0.0353 0.0337 0.6064 1.0
C C19 8 0.0386 0.2323 0.9758 1.0
C C20 8 0.0390 0.3512 0.9137 1.0
C C21 8 0.0860 0.2256 0.3102 1.0
C C22 8 0.1375 0.1124 0.3200 1.0
C C23 8 0.1389 0.2147 0.5306 1.0
C C24 8 0.1534 0.0676 0.8599 1.0
C C25 8 0.1756 0.4839 0.7069 1.0
C C26 8 0.2006 0.0722 0.0929 1.0
C C27 8 0.2035 0.1908 0.8745 1.0
C C28 8 0.2086 0.2705 0.1351 1.0
C C29 8 0.2121 0.3861 0.9147 1.0
C C30 8 0.2404 0.0033 0.5689 1.0
C C31 8 0.2441 0.1146 0.8490 1.0
N N32 8 0.0041 0.3189 0.8432 1.0
O O33 8 0.0583 0.1681 0.3469 1.0
O O34 8 0.0724 0.3802 0.2625 1.0
O O35 8 0.1525 0.0292 0.5805 1.0
O O36 8 0.1667 0.3323 0.1562 1.0
]
|
[0.391,0.427,0.29,0.503,0.765,0.525,0.251,0.209,0.695,0.309,0.551,0.886,0.393,0.701,0.899,0.552,0.848,0.693,0.383,0.601,1.0,0.522,0.419,0.355,0.346,0.329,0.317,0.316,0.308,0.305,0.248,0.247,0.244,0.237,0.205,0.2,0.196,0.186,0.173,0.156]
|
COD
|
2229574
|
C20H21NO2
|
data_[H84C80N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0290]
_cell_length_b [9.1941]
_cell_length_c [19.2732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C20NO2]
_chemical_formula_sum '[H84 C80 N4 O8]'
_cell_volume [1667.1591]
_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 0.0062 0.0584 0.6333 1.0
H H1 4 0.0226 0.1842 0.7694 1.0
H H2 4 0.0391 0.0997 0.0782 1.0
H H3 4 0.0425 0.1826 0.9661 1.0
H H4 4 0.1139 0.0910 0.3126 1.0
H H5 4 0.1686 0.6578 0.3940 1.0
H H6 4 0.1845 0.6054 0.7167 1.0
H H7 4 0.2170 0.5163 0.1217 1.0
H H8 4 0.2176 0.6989 0.0159 1.0
H H9 4 0.2287 0.1397 0.1846 1.0
H H10 4 0.2405 0.1966 0.4607 1.0
H H11 4 0.2551 0.5270 0.3151 1.0
H H12 4 0.2803 0.0643 0.8872 1.0
H H13 4 0.2967 0.7421 0.3842 1.0
H H14 4 0.3123 0.5738 0.5094 1.0
H H15 4 0.3421 0.6229 0.9984 1.0
H H16 4 0.3545 0.6270 0.6512 1.0
H H17 4 0.4066 0.5210 0.3760 1.0
H H18 4 0.4340 0.1630 0.5658 1.0
H H19 4 0.4465 0.6447 0.4992 1.0
H H20 4 0.4494 0.6737 0.8059 1.0
C C21 4 0.0248 0.7442 0.7079 1.0
C C22 4 0.0292 0.1218 0.3173 1.0
C C23 4 0.0426 0.5330 0.1504 1.0
C C24 4 0.1185 0.1489 0.0759 1.0
C C25 4 0.1204 0.1977 0.0089 1.0
C C26 4 0.1493 0.6974 0.6999 1.0
C C27 4 0.1686 0.5781 0.1430 1.0
C C28 4 0.2228 0.7142 0.1671 1.0
C C29 4 0.2328 0.1720 0.1397 1.0
C C30 4 0.2387 0.2308 0.5058 1.0
C C31 4 0.2705 0.6550 0.4048 1.0
C C32 4 0.3064 0.5224 0.3673 1.0
C C33 4 0.3180 0.7052 0.0232 1.0
C C34 4 0.3451 0.6560 0.4881 1.0
C C35 4 0.3541 0.2099 0.5689 1.0
C C36 4 0.3542 0.2426 0.1380 1.0
C C37 4 0.3608 0.7321 0.6603 1.0
C C38 4 0.4725 0.1344 0.3722 1.0
C C39 4 0.4799 0.2274 0.7033 1.0
C C40 4 0.4918 0.7350 0.2270 1.0
N N41 4 0.3991 0.6951 0.1024 1.0
O O42 4 0.4073 0.0685 0.4045 1.0
O O43 4 0.4150 0.1540 0.2964 1.0
]
|
[0.2,0.237,0.294,0.307,0.242,0.217,0.256,0.195,0.281,0.32,0.385,0.218,0.537,0.247,0.329,0.395,0.356,0.514,0.323,0.571,1.0,0.507,0.49,0.426,0.35,0.328,0.281,0.181,0.155,0.154,0.135,0.129,0.115,0.113,0.109,0.106,0.106,0.106,0.102,0.102]
|
COD
|
2014426
|
C15H10CrO3
|
data_[Cr4H40C60O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [12.3982]
_cell_length_b [7.1029]
_cell_length_c [15.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrH10(C5O)3]
_chemical_formula_sum '[Cr4 H40 C60 O12]'
_cell_volume [1236.1213]
_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
[
Cr Cr0 4 0.2060 0.2029 0.7217 1.0
H H1 4 0.0274 0.6276 0.4091 1.0
H H2 4 0.0542 0.0113 0.2460 1.0
H H3 4 0.1013 0.1869 0.0218 1.0
H H4 4 0.1517 0.0141 0.4010 1.0
H H5 4 0.2337 0.6066 0.0552 1.0
H H6 4 0.3131 0.1280 0.1112 1.0
H H7 4 0.3962 0.0141 0.2685 1.0
H H8 4 0.4184 0.7275 0.6214 1.0
H H9 4 0.4406 0.6969 0.8785 1.0
H H10 4 0.4781 0.1837 0.9670 1.0
C C11 4 0.0581 0.1040 0.1265 1.0
C C12 4 0.1070 0.0342 0.2193 1.0
C C13 4 0.1118 0.5028 0.1599 1.0
C C14 4 0.1348 0.1398 0.0850 1.0
C C15 4 0.2088 0.1237 0.8334 1.0
C C16 4 0.2270 0.5530 0.9274 1.0
C C17 4 0.2351 0.5032 0.7746 1.0
C C18 4 0.2608 0.1049 0.1384 1.0
C C19 4 0.2757 0.6249 0.0192 1.0
C C20 4 0.2875 0.5784 0.8733 1.0
C C21 4 0.3104 0.0352 0.2328 1.0
C C22 4 0.3416 0.0570 0.7503 1.0
C C23 4 0.3854 0.7233 0.0587 1.0
C C24 4 0.3980 0.6779 0.9141 1.0
C C25 4 0.4466 0.7494 0.0061 1.0
O O26 4 0.0542 0.6330 0.1205 1.0
O O27 4 0.2100 0.0764 0.9030 1.0
O O28 4 0.4261 0.5346 0.2662 1.0
]
|
[0.278,0.313,0.253,0.187,0.336,0.288,0.734,0.288,0.14,0.428,0.427,0.496,0.378,0.341,0.313,0.632,0.843,0.421,0.624,0.496,1.0,0.88,0.783,0.667,0.607,0.586,0.566,0.56,0.544,0.526,0.462,0.436,0.426,0.419,0.396,0.383,0.365,0.365,0.295,0.294]
|
COD
|
2012942
|
C21H37NO2
|
data_[H74C42N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4778]
_cell_length_b [9.8774]
_cell_length_c [20.4090]
_cell_angle_alpha [98.7900]
_cell_angle_beta [94.0600]
_cell_angle_gamma [99.9300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H37C21NO2]
_chemical_formula_sum '[H74 C42 N2 O4]'
_cell_volume [1069.5732]
_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 0.0076 0.5944 0.3248 1.0
H H1 2 0.0303 0.7197 0.0061 1.0
H H2 2 0.0354 0.4743 0.2147 1.0
H H3 2 0.0367 0.6640 0.4722 1.0
H H4 2 0.0879 0.2572 0.5778 1.0
H H5 2 0.0885 0.1571 0.4340 1.0
H H6 2 0.1102 0.6980 0.6915 1.0
H H7 2 0.1366 0.5001 0.3657 1.0
H H8 2 0.1370 0.0268 0.2265 1.0
H H9 2 0.1426 0.2135 0.7379 1.0
H H10 2 0.1617 0.6539 0.1314 1.0
H H11 2 0.1650 0.3403 0.9477 1.0
H H12 2 0.1863 0.5606 0.0636 1.0
H H13 2 0.2018 0.3802 0.2445 1.0
H H14 2 0.2025 0.5444 0.5773 1.0
H H15 2 0.2170 0.0922 0.4892 1.0
H H16 2 0.2238 0.9740 0.3479 1.0
H H17 2 0.2706 0.0432 0.6446 1.0
H H18 2 0.2891 0.6134 0.7238 1.0
H H19 2 0.2909 0.1555 0.7925 1.0
H H20 2 0.3073 0.1729 0.2295 1.0
H H21 2 0.3142 0.0516 0.1707 1.0
H H22 2 0.3198 0.3730 0.4764 1.0
H H23 2 0.3371 0.5355 0.8571 1.0
H H24 2 0.3511 0.8007 0.2603 1.0
H H25 2 0.3536 0.7091 0.0837 1.0
H H26 2 0.3540 0.3140 0.7867 1.0
H H27 2 0.3579 0.4702 0.6231 1.0
H H28 2 0.3630 0.9176 0.4045 1.0
H H29 2 0.4020 0.9799 0.7001 1.0
H H30 2 0.4063 0.8611 0.5578 1.0
H H31 2 0.4187 0.6109 0.9306 1.0
H H32 2 0.4219 0.3490 0.1267 1.0
H H33 2 0.4220 0.8784 0.9481 1.0
H H34 2 0.4558 0.1954 0.3854 1.0
H H35 2 0.4636 0.3102 0.5297 1.0
H H36 2 0.4949 0.7389 0.3142 1.0
C C37 2 0.0014 0.2841 0.9480 1.0
C C38 2 0.0068 0.1390 0.1607 1.0
C C39 2 0.0220 0.4888 0.6550 1.0
C C40 2 0.0316 0.3864 0.2306 1.0
C C41 2 0.0696 0.7307 0.8261 1.0
C C42 2 0.1164 0.6131 0.7095 1.0
C C43 2 0.1190 0.3335 0.5529 1.0
C C44 2 0.1412 0.9367 0.8952 1.0
C C45 2 0.1554 0.0739 0.9341 1.0
C C46 2 0.1922 0.6544 0.0856 1.0
C C47 2 0.1925 0.4672 0.6018 1.0
C C48 2 0.2096 0.0935 0.2004 1.0
C C49 2 0.2441 0.1629 0.4610 1.0
C C50 2 0.2614 0.7306 0.8741 1.0
C C51 2 0.3023 0.2212 0.7621 1.0
C C52 2 0.3030 0.3021 0.5046 1.0
C C53 2 0.3822 0.9851 0.3745 1.0
C C54 2 0.4122 0.6223 0.8847 1.0
C C55 2 0.4271 0.0498 0.6714 1.0
C C56 2 0.4357 0.1279 0.4154 1.0
C C57 2 0.4885 0.1908 0.7144 1.0
N N58 2 0.3024 0.8554 0.9153 1.0
O O59 2 0.0100 0.8552 0.0884 1.0
O O60 2 0.3038 0.1225 0.9823 1.0
]
|
[0.276,0.224,0.25,0.244,0.232,0.26,0.308,0.195,0.277,0.206,0.217,0.227,0.239,0.261,0.541,0.283,0.106,0.224,0.554,0.567,1.0,1.0,0.793,0.776,0.573,0.515,0.446,0.35,0.305,0.229,0.223,0.204,0.167,0.155,0.149,0.148,0.14,0.139,0.137,0.134]
|
COD
|
2104215
|
B6Ce
|
data_[Ce1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1429]
_cell_length_b [4.1429]
_cell_length_c [4.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeB6]
_chemical_formula_sum '[Ce1 B6]'
_cell_volume [71.1061]
_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
[
Ce Ce0 1 0.5000 0.5000 0.5000 1.0
B B1 6 0.0000 0.0000 0.2992 1.0
]
|
[0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.417,0.417,0.417,0.417,0.417,0.417,0.417,0.485,0.485,0.485,0.485,0.485,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.983,0.983,0.983,0.982,0.982,0.982,0.982,0.968,0.968,0.968,0.968,0.968]
|
COD
|
2217682
|
C20H21F6N4P
|
data_[P2H42C40N8F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6459]
_cell_length_b [6.9825]
_cell_length_c [22.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH21C20(N2F3)2]
_chemical_formula_sum '[P2 H42 C40 N8 F12]'
_cell_volume [1029.4457]
_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 0.5000 0.0000 0.5000 1.0
H H1 4 0.0628 0.5986 0.8848 1.0
H H2 4 0.0761 0.2030 0.3174 1.0
H H3 4 0.0793 0.7154 0.2826 1.0
H H4 4 0.1296 0.7336 0.0543 1.0
H H5 4 0.1546 0.1021 0.5969 1.0
H H6 4 0.2286 0.1922 0.9556 0.5
H H7 4 0.2803 0.6218 0.4239 1.0
H H8 4 0.3110 0.0202 0.0969 1.0
H H9 4 0.4086 0.1989 0.8454 1.0
H H10 4 0.4161 0.5786 0.7257 1.0
H H11 4 0.4325 0.0699 0.6741 1.0
C C12 4 0.0552 0.2440 0.7286 1.0
C C13 4 0.0646 0.1691 0.6195 1.0
C C14 4 0.0709 0.6526 0.5643 1.0
C C15 4 0.1483 0.2487 0.2884 1.0
C C16 4 0.1557 0.5610 0.4237 1.0
C C17 4 0.1616 0.1764 0.6853 1.0
C C18 4 0.1703 0.0043 0.0876 1.0
C C19 4 0.3458 0.1919 0.8053 1.0
C C20 4 0.3593 0.1157 0.7028 1.0
C C21 4 0.4506 0.1220 0.7628 1.0
N N22 4 0.0250 0.1368 0.0949 1.0
N N23 4 0.1316 0.1141 0.9419 1.0
F F24 4 0.2453 0.0148 0.4938 1.0
F F25 4 0.4677 0.5936 0.9313 0.855
F F26 4 0.4847 0.1480 0.4427 0.145
F F27 4 0.4890 0.1900 0.5420 0.145
F F28 4 0.4920 0.7209 0.0290 0.855
]
|
[0.216,0.212,0.284,0.264,0.297,0.214,0.344,0.206,0.177,0.302,0.287,0.088,0.614,0.459,0.484,0.231,0.205,0.37,0.252,0.303,1.0,0.796,0.765,0.644,0.522,0.461,0.431,0.419,0.413,0.408,0.39,0.389,0.379,0.37,0.329,0.322,0.316,0.301,0.3,0.246]
|
COD
|
2103442
|
C28H32FeN2O6
|
data_[Fe3H96C84N6O18]
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
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 [12.6828]
_cell_length_b [13.2119]
_cell_length_c [14.3107]
_cell_angle_alpha [64.4870]
_cell_angle_beta [68.4460]
_cell_angle_gamma [72.2550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH32C28(NO3)2]
_chemical_formula_sum '[Fe3 H96 C84 N6 O18]'
_cell_volume [1981.8789]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3013 0.2191 0.2230 1.0
Fe Fe1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0315 0.9017 0.4280 1.0
H H3 2 0.0320 0.5023 0.6830 1.0
H H4 2 0.0356 0.9819 0.7930 1.0
H H5 2 0.0485 0.0880 0.8807 1.0
H H6 2 0.0687 0.7542 0.6125 1.0
H H7 2 0.0690 0.7094 0.8765 1.0
H H8 2 0.0709 0.2845 0.8389 1.0
H H9 2 0.0857 0.4203 0.8841 1.0
H H10 2 0.0942 0.6667 0.5646 1.0
H H11 2 0.1096 0.2140 0.5153 1.0
H H12 2 0.1103 0.5881 0.9362 1.0
H H13 2 0.1122 0.7979 0.9796 1.0
H H14 2 0.1225 0.6675 0.0590 1.0
H H15 2 0.1236 0.3131 0.9673 1.0
H H16 2 0.1335 0.5740 0.2724 1.0
H H17 2 0.1376 0.8994 0.3241 1.0
H H18 2 0.1378 0.8891 0.6719 1.0
H H19 2 0.1620 0.6397 0.8183 1.0
H H20 2 0.1707 0.0795 0.4023 1.0
H H21 2 0.1740 0.3577 0.5213 1.0
H H22 2 0.1775 0.3577 0.3372 1.0
H H23 2 0.1792 0.6723 0.6104 1.0
H H24 2 0.1837 0.3342 0.7542 1.0
H H25 2 0.1925 0.1344 0.9429 1.0
H H26 2 0.1980 0.7164 0.2811 1.0
H H27 2 0.2026 0.8527 0.4779 1.0
H H28 2 0.2103 0.3792 0.8771 1.0
H H29 2 0.2170 0.9132 0.9926 1.0
H H30 2 0.2498 0.7517 0.4315 1.0
H H31 2 0.2510 0.7511 0.8376 1.0
H H32 2 0.2781 0.5187 0.5026 1.0
H H33 2 0.2835 0.6229 0.9157 1.0
H H34 2 0.3022 0.1810 0.8483 1.0
H H35 2 0.3179 0.1276 0.0805 1.0
H H36 2 0.3263 0.5732 0.0890 1.0
H H37 2 0.3488 0.3798 0.0241 1.0
H H38 2 0.3600 0.9330 0.0474 1.0
H H39 2 0.3674 0.9973 0.6186 1.0
H H40 2 0.3804 0.1011 0.7090 1.0
H H41 2 0.3822 0.3224 0.5946 1.0
H H42 2 0.3873 0.0273 0.3689 1.0
H H43 2 0.3917 0.2967 0.3206 1.0
H H44 2 0.4151 0.7038 0.5279 1.0
H H45 2 0.4156 0.6155 0.3266 1.0
H H46 2 0.4518 0.2852 0.8393 1.0
H H47 2 0.4679 0.5916 0.1447 1.0
H H48 2 0.4781 0.0552 0.1710 1.0
H H49 2 0.4964 0.3114 0.1285 1.0
C C50 2 0.0257 0.4076 0.6228 1.0
C C51 2 0.0517 0.7647 0.3858 1.0
C C52 2 0.0593 0.2580 0.5575 1.0
C C53 2 0.0841 0.1593 0.2171 1.0
C C54 2 0.0846 0.6160 0.3168 1.0
C C55 2 0.0969 0.8515 0.3964 1.0
C C56 2 0.0981 0.3433 0.5611 1.0
C C57 2 0.1058 0.0066 0.7754 1.0
C C58 2 0.1108 0.4292 0.1394 1.0
C C59 2 0.1142 0.0692 0.8277 1.0
C C60 2 0.1226 0.7011 0.3218 1.0
C C61 2 0.1494 0.2918 0.8311 1.0
C C62 2 0.1666 0.7253 0.9985 1.0
C C63 2 0.1795 0.7938 0.4677 1.0
C C64 2 0.2004 0.9799 0.6969 1.0
C C65 2 0.2010 0.1177 0.2347 1.0
C C66 2 0.2157 0.1058 0.8054 1.0
C C67 2 0.2194 0.6877 0.9020 1.0
C C68 2 0.2212 0.1742 0.8643 1.0
C C69 2 0.2213 0.3844 0.1706 1.0
C C70 2 0.2256 0.0826 0.3352 1.0
C C71 2 0.2368 0.3550 0.2737 1.0
C C72 2 0.2571 0.7413 0.0343 1.0
C C73 2 0.2681 0.8476 0.0231 1.0
C C74 2 0.3023 0.0154 0.6724 1.0
C C75 2 0.3085 0.1093 0.1547 1.0
C C76 2 0.3098 0.0774 0.7263 1.0
C C77 2 0.3328 0.6467 0.0803 1.0
C C78 2 0.3330 0.3674 0.0980 1.0
C C79 2 0.3468 0.0533 0.3162 1.0
C C80 2 0.3511 0.5131 0.7207 1.0
C C81 2 0.3532 0.8596 0.0560 1.0
C C82 2 0.3556 0.4869 0.4752 1.0
C C83 2 0.3568 0.3208 0.2642 1.0
C C84 2 0.3980 0.0691 0.2051 1.0
C C85 2 0.4136 0.3766 0.5268 1.0
C C86 2 0.4154 0.3289 0.1567 1.0
C C87 2 0.4173 0.6573 0.1136 1.0
C C88 2 0.4278 0.7639 0.1014 1.0
C C89 2 0.4322 0.5411 0.3767 1.0
C C90 2 0.4603 0.5364 0.6342 1.0
C C91 2 0.4727 0.6378 0.5417 1.0
N N92 2 0.1251 0.7140 0.5740 1.0
N N93 2 0.1317 0.6528 0.8812 1.0
N N94 2 0.1415 0.3574 0.8962 1.0
O O95 2 0.0017 0.8428 0.7003 1.0
O O96 2 0.0188 0.4501 0.2086 1.0
O O97 2 0.0657 0.4922 0.6243 1.0
O O98 2 0.0754 0.1916 0.1235 1.0
O O99 2 0.1150 0.4464 0.0456 1.0
O O100 2 0.1973 0.9189 0.6412 1.0
O O101 2 0.2615 0.5874 0.7091 1.0
O O102 2 0.3526 0.4220 0.8019 1.0
O O103 2 0.4899 0.2214 0.8672 1.0
]
|
[0.305,0.198,0.153,0.397,0.542,0.158,0.594,0.307,0.157,0.15,0.396,0.515,0.352,0.563,0.35,0.343,0.426,0.644,0.134,0.318,1.0,0.981,0.838,0.669,0.562,0.558,0.556,0.511,0.508,0.502,0.479,0.451,0.442,0.436,0.406,0.4,0.386,0.384,0.369,0.365]
|
COD
|
1549562
|
C5H17INNaO5
|
data_[Na4H68C20I4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
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 [5.8131]
_cell_length_b [7.6682]
_cell_length_c [26.7168]
_cell_angle_alpha [90.2210]
_cell_angle_beta [91.1680]
_cell_angle_gamma [91.4400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH17C5INO5]
_chemical_formula_sum '[Na4 H68 C20 I4 N4 O20]'
_cell_volume [1190.2936]
_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 0.2243 0.1561 0.7519 1.0
Na Na1 2 0.2730 0.5705 0.2545 1.0
H H2 2 0.0440 0.1140 0.2941 1.0
H H3 2 0.0460 0.3510 0.6722 1.0
H H4 2 0.0530 0.4808 0.9352 1.0
H H5 2 0.0576 0.0065 0.9209 1.0
H H6 2 0.0810 0.8150 0.7352 1.0
H H7 2 0.1034 0.2293 0.0027 1.0
H H8 2 0.1200 0.7930 0.1729 1.0
H H9 2 0.1600 0.4580 0.6987 1.0
H H10 2 0.2033 0.1731 0.1315 1.0
H H11 2 0.2090 0.8910 0.2024 1.0
H H12 2 0.2147 0.6003 0.9712 1.0
H H13 2 0.2264 0.9166 0.9606 1.0
H H14 2 0.2276 0.3781 0.1225 1.0
H H15 2 0.2373 0.0806 0.3984 1.0
H H16 2 0.2387 0.3994 0.3948 1.0
H H17 2 0.2421 0.6536 0.6188 1.0
H H18 2 0.2497 0.8462 0.5310 1.0
H H19 2 0.2518 0.6376 0.5321 1.0
H H20 2 0.2541 0.4053 0.4547 1.0
H H21 2 0.2574 0.0889 0.4582 1.0
H H22 2 0.2719 0.8991 0.9020 1.0
H H23 2 0.2720 0.8612 0.6230 1.0
H H24 2 0.2726 0.3520 0.0361 1.0
H H25 2 0.2734 0.1449 0.0432 1.0
H H26 2 0.2737 0.5806 0.9132 1.0
H H27 2 0.3600 0.4780 0.8047 1.0
H H28 2 0.4260 0.8890 0.3152 1.0
H H29 2 0.4393 0.7442 0.5006 1.0
H H30 2 0.4400 0.5111 0.4225 1.0
H H31 2 0.4400 0.0920 0.2396 1.0
H H32 2 0.4413 0.9834 0.4271 1.0
H H33 2 0.4450 0.3450 0.8271 1.0
H H34 2 0.4540 0.8790 0.8002 1.0
H H35 2 0.4790 0.2450 0.6680 1.0
C C36 2 0.0360 0.6875 0.8297 1.0
C C37 2 0.1150 0.2796 0.1249 1.0
C C38 2 0.1491 0.5876 0.9372 1.0
C C39 2 0.1531 0.9052 0.9274 1.0
C C40 2 0.1769 0.2449 0.0358 1.0
C C41 2 0.3436 0.4046 0.4240 1.0
C C42 2 0.3445 0.0862 0.4271 1.0
C C43 2 0.3480 0.7443 0.5310 1.0
C C44 2 0.3569 0.7509 0.6218 1.0
C C45 2 0.4951 0.7313 0.6710 1.0
I I46 2 0.1207 0.2500 0.5712 1.0
I I47 2 0.3827 0.7557 0.0770 1.0
N N48 2 0.0051 0.7419 0.9253 1.0
N N49 2 0.4939 0.2483 0.4239 1.0
O O50 2 0.0568 0.3887 0.6984 1.0
O O51 2 0.0750 0.3559 0.2086 1.0
O O52 2 0.0801 0.8898 0.7154 1.0
O O53 2 0.1105 0.8215 0.1994 1.0
O O54 2 0.2503 0.7060 0.8339 1.0
O O55 2 0.3744 0.1423 0.3164 1.0
O O56 2 0.4120 0.3823 0.8006 1.0
O O57 2 0.4634 0.7929 0.3094 1.0
O O58 2 0.4679 0.5931 0.6944 1.0
O O59 2 0.4860 0.0474 0.2163 1.0
]
|
[0.296,0.258,0.342,0.34,0.333,0.221,0.533,0.549,0.407,0.362,0.323,0.224,0.229,0.226,0.222,0.387,0.259,0.479,0.363,0.451,1.0,0.977,0.794,0.774,0.753,0.675,0.667,0.619,0.611,0.57,0.57,0.535,0.535,0.524,0.501,0.491,0.491,0.489,0.479,0.474]
|
COD
|
2232087
|
C2H16CoNa2O16P4
|
data_[Na4Co2P8H32C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
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 [6.8694]
_cell_length_b [13.2860]
_cell_length_c [8.3541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CoP4H16(CO8)2]
_chemical_formula_sum '[Na4 Co2 P8 H32 C4 O32]'
_cell_volume [762.2328]
_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
[
Na Na0 4 0.0661 0.7422 0.7272 1.0
Co Co1 2 0.5000 0.0000 0.0000 1.0
P P2 4 0.1763 0.0134 0.7045 1.0
P P3 4 0.4377 0.1937 0.7614 1.0
H H4 4 0.0910 0.1498 0.0260 1.0
H H5 4 0.0920 0.6221 0.4610 1.0
H H6 4 0.1310 0.5780 0.0110 1.0
H H7 4 0.2410 0.0092 0.2220 1.0
H H8 4 0.3200 0.1268 0.5350 1.0
H H9 4 0.3210 0.1031 0.2260 1.0
H H10 4 0.4180 0.7250 0.4070 1.0
H H11 4 0.4690 0.0580 0.6030 1.0
C C12 4 0.3604 0.0946 0.6270 1.0
O O13 4 0.0203 0.5648 0.8130 1.0
O O14 4 0.0207 0.6744 0.4739 1.0
O O15 4 0.1755 0.5865 0.1014 1.0
O O16 4 0.2361 0.5162 0.3729 1.0
O O17 4 0.2745 0.2336 0.2857 1.0
O O18 4 0.3342 0.0443 0.1941 1.0
O O19 4 0.3878 0.7452 0.8269 1.0
O O20 4 0.4732 0.6488 0.5863 1.0
]
|
[0.481,0.318,0.608,0.418,0.198,0.795,0.324,0.408,0.148,0.881,0.615,0.524,0.615,0.409,0.909,0.39,0.991,0.514,0.698,0.506,1.0,0.787,0.781,0.741,0.671,0.544,0.517,0.515,0.513,0.504,0.501,0.487,0.447,0.442,0.441,0.437,0.426,0.411,0.406,0.396]
|
COD
|
2217862
|
C10H8MoN2O6
|
data_[Mo4H32C40N8O24]
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 [13.2630]
_cell_length_b [7.2470]
_cell_length_c [13.2640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoH8C10(NO3)2]
_chemical_formula_sum '[Mo4 H32 C40 N8 O24]'
_cell_volume [1119.9749]
_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
[
Mo Mo0 4 0.2486 0.5850 0.9144 1.0
H H1 4 0.0754 0.1548 0.9058 1.0
H H2 4 0.1075 0.7484 0.1578 1.0
H H3 4 0.1325 0.2474 0.7294 1.0
H H4 4 0.1989 0.1594 0.1013 1.0
H H5 4 0.3290 0.5059 0.2355 1.0
H H6 4 0.3655 0.1799 0.0347 1.0
H H7 4 0.3860 0.1984 0.2963 1.0
H H8 4 0.4556 0.7458 0.3230 1.0
C C9 4 0.0296 0.6951 0.8934 1.0
C C10 4 0.0490 0.1950 0.9574 1.0
C C11 4 0.0820 0.2481 0.6490 1.0
C C12 4 0.1035 0.6914 0.0146 1.0
C C13 4 0.1213 0.1964 0.0725 1.0
C C14 4 0.3766 0.5850 0.5291 1.0
C C15 4 0.4041 0.0190 0.7957 1.0
C C16 4 0.4379 0.2023 0.8316 1.0
C C17 4 0.4535 0.7346 0.5821 1.0
C C18 4 0.4787 0.6224 0.3471 1.0
N N19 4 0.0616 0.7479 0.0831 1.0
N N20 4 0.4130 0.0870 0.0667 1.0
O O21 4 0.0814 0.6459 0.8324 1.0
O O22 4 0.2060 0.6352 0.0524 1.0
O O23 4 0.2529 0.1491 0.4334 1.0
O O24 4 0.2546 0.6097 0.7895 1.0
O O25 4 0.2766 0.6185 0.4471 1.0
O O26 4 0.4095 0.6005 0.0383 1.0
]
|
[0.544,0.881,0.79,0.449,0.668,0.169,0.289,0.544,0.31,0.261,0.738,0.217,0.837,0.449,0.335,0.594,0.594,0.909,0.559,0.738,1.0,0.822,0.591,0.53,0.524,0.5,0.426,0.419,0.389,0.378,0.368,0.344,0.339,0.323,0.302,0.281,0.256,0.255,0.253,0.249]
|
COD
|
2239932
|
C14H17N3OS2
|
data_[H136C112S16N24O8]
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 [Pbca]
_cell_length_a [11.3890]
_cell_length_b [12.6600]
_cell_length_c [21.6670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H17C14S2N3O]
_chemical_formula_sum '[H136 C112 S16 N24 O8]'
_cell_volume [3124.0508]
_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 0.0195 0.6609 0.8274 1.0
H H1 8 0.0300 0.5275 0.9003 1.0
H H2 8 0.0307 0.5564 0.3986 1.0
H H3 8 0.0403 0.1705 0.7895 1.0
H H4 8 0.0462 0.1087 0.0497 1.0
H H5 8 0.0573 0.5544 0.7963 1.0
H H6 8 0.0683 0.1368 0.1192 1.0
H H7 8 0.0933 0.5730 0.0170 1.0
H H8 8 0.1203 0.6294 0.2583 1.0
H H9 8 0.1513 0.6420 0.8096 1.0
H H10 8 0.1701 0.0482 0.9765 1.0
H H11 8 0.1761 0.5196 0.2742 1.0
H H12 8 0.1914 0.6595 0.0235 1.0
H H13 8 0.2050 0.1279 0.4602 1.0
H H14 8 0.2129 0.5787 0.2137 1.0
H H15 8 0.2270 0.0079 0.8727 1.0
H H16 8 0.2275 0.6849 0.6780 1.0
C C17 8 0.0463 0.0816 0.0911 1.0
C C18 8 0.0807 0.6090 0.8244 1.0
C C19 8 0.0832 0.2304 0.7999 1.0
C C20 8 0.1030 0.5617 0.8872 1.0
C C21 8 0.1322 0.5071 0.5958 1.0
C C22 8 0.1325 0.6441 0.9352 1.0
C C23 8 0.1630 0.6023 0.9978 1.0
C C24 8 0.1691 0.1145 0.3460 1.0
C C25 8 0.1904 0.5875 0.2561 1.0
C C26 8 0.1996 0.0238 0.3872 1.0
C C27 8 0.2132 0.1418 0.2903 1.0
C C28 8 0.2141 0.6374 0.6460 1.0
C C29 8 0.2151 0.5332 0.5537 1.0
C C30 8 0.2421 0.0163 0.9928 1.0
S S31 8 0.0622 0.2035 0.3676 1.0
S S32 8 0.2027 0.1375 0.5801 1.0
N N33 8 0.1320 0.5677 0.6485 1.0
N N34 8 0.1627 0.2306 0.2642 1.0
N N35 8 0.2174 0.0633 0.4498 1.0
O O36 8 0.1335 0.7369 0.9235 1.0
]
|
[0.173,0.182,0.271,0.276,0.195,0.18,0.234,0.318,0.207,0.216,0.233,0.308,0.39,0.292,0.538,0.224,0.274,0.252,0.446,0.254,1.0,0.502,0.432,0.424,0.375,0.374,0.367,0.343,0.322,0.303,0.295,0.278,0.27,0.262,0.251,0.244,0.241,0.239,0.231,0.212]
|
COD
|
2218959
|
C16H22N4O4
|
data_[H44C32N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9640]
_cell_length_b [8.4050]
_cell_length_c [14.8000]
_cell_angle_alpha [98.4000]
_cell_angle_beta [92.9300]
_cell_angle_gamma [117.4700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C8(NO)2]
_chemical_formula_sum '[H44 C32 N8 O8]'
_cell_volume [861.5872]
_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 0.0284 0.1775 0.7470 1.0
H H1 2 0.0348 0.6068 0.3247 1.0
H H2 2 0.0429 0.7723 0.9199 1.0
H H3 2 0.0660 0.6976 0.7391 1.0
H H4 2 0.0806 0.7866 0.0265 1.0
H H5 2 0.1048 0.0672 0.7515 1.0
H H6 2 0.1094 0.1768 0.5543 1.0
H H7 2 0.1248 0.1263 0.4498 1.0
H H8 2 0.1485 0.1102 0.9529 1.0
H H9 2 0.1731 0.1147 0.0593 1.0
H H10 2 0.1939 0.1464 0.2426 1.0
H H11 2 0.1939 0.5048 0.4856 1.0
H H12 2 0.2052 0.4582 0.8987 1.0
H H13 2 0.2144 0.9730 0.5878 1.0
H H14 2 0.2360 0.9302 0.4837 1.0
H H15 2 0.2520 0.5172 0.1684 1.0
H H16 2 0.3639 0.9940 0.2009 1.0
H H17 2 0.4065 0.4641 0.7093 1.0
H H18 2 0.4153 0.1054 0.8323 1.0
H H19 2 0.4595 0.7618 0.9656 1.0
H H20 2 0.4612 0.8450 0.3278 1.0
H H21 2 0.4827 0.2997 0.4381 1.0
C C22 2 0.0159 0.2379 0.0239 1.0
C C23 2 0.0830 0.0959 0.0071 1.0
C C24 2 0.0998 0.0796 0.5066 1.0
C C25 2 0.1876 0.7077 0.7436 1.0
C C26 2 0.2120 0.5542 0.7199 1.0
C C27 2 0.2441 0.0249 0.5326 1.0
C C28 2 0.2445 0.5074 0.9612 1.0
C C29 2 0.2720 0.5418 0.1095 1.0
C C30 2 0.2887 0.5992 0.4628 1.0
C C31 2 0.3466 0.8752 0.7738 1.0
C C32 2 0.3851 0.6740 0.9986 1.0
C C33 2 0.3918 0.5678 0.7248 1.0
C C34 2 0.4331 0.7836 0.3769 1.0
C C35 2 0.4512 0.2634 0.2473 1.0
C C36 2 0.4667 0.7062 0.5052 1.0
C C37 2 0.4707 0.1074 0.2212 1.0
N N38 2 0.1703 0.4238 0.0321 1.0
N N39 2 0.2662 0.6486 0.3811 1.0
N N40 2 0.4031 0.6959 0.0924 1.0
N N41 2 0.4412 0.1758 0.5499 1.0
O O42 2 0.0117 0.0828 0.7676 1.0
O O43 2 0.0595 0.3841 0.6923 1.0
O O44 2 0.2755 0.2535 0.2481 1.0
O O45 2 0.3207 0.0244 0.7983 1.0
]
|
[0.222,0.273,0.254,0.238,0.343,0.232,0.248,0.243,0.254,0.284,0.314,0.29,0.256,0.321,0.43,0.433,0.524,0.309,0.487,0.288,1.0,0.772,0.463,0.458,0.432,0.406,0.381,0.326,0.323,0.274,0.222,0.209,0.201,0.196,0.186,0.149,0.147,0.143,0.142,0.139]
|
COD
|
2013337
|
C34H62Cl14N4Si2Zr2
|
data_[Zr8Si8H248C136N16Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [16.8320]
_cell_length_b [19.6100]
_cell_length_c [17.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZrSiH31C17N2Cl7]
_chemical_formula_sum '[Zr8 Si8 H248 C136 N16 Cl56]'
_cell_volume [5726.8103]
_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
[
Zr Zr0 8 0.1044 0.0312 0.4551 1.0
Si Si1 8 0.1733 0.6841 0.1835 1.0
H H2 8 0.0026 0.6682 0.4182 1.0
H H3 8 0.0399 0.7183 0.1966 1.0
H H4 8 0.0411 0.1134 0.1914 1.0
H H5 8 0.0465 0.2255 0.5514 1.0
H H6 8 0.0496 0.6755 0.1209 1.0
H H7 8 0.0509 0.1466 0.9134 1.0
H H8 8 0.0512 0.0608 0.8056 1.0
H H9 8 0.0729 0.6448 0.8220 1.0
H H10 8 0.0765 0.7480 0.6228 1.0
H H11 8 0.0770 0.1764 0.7853 1.0
H H12 8 0.0891 0.6593 0.7363 1.0
H H13 8 0.1038 0.7418 0.2970 1.0
H H14 8 0.1041 0.5245 0.5036 0.4
H H15 8 0.1093 0.0709 0.7360 1.0
H H16 8 0.1121 0.2068 0.9108 1.0
H H17 8 0.1279 0.7254 0.9200 1.0
H H18 8 0.1392 0.6175 0.2898 1.0
H H19 8 0.1395 0.1605 0.2662 1.0
H H20 8 0.1415 0.1323 0.9271 1.0
H H21 8 0.1423 0.0474 0.8162 1.0
H H22 8 0.1455 0.1774 0.6249 1.0
H H23 8 0.1459 0.5713 0.2164 1.0
H H24 8 0.1505 0.6208 0.7800 1.0
H H25 8 0.1647 0.5886 0.5431 0.2
H H26 8 0.1717 0.5278 0.5846 0.4
H H27 8 0.1723 0.5308 0.4946 0.4
H H28 8 0.1843 0.5132 0.5231 0.2
H H29 8 0.1938 0.7224 0.3957 1.0
H H30 8 0.1950 0.5285 0.5259 0.4
H H31 8 0.2052 0.6372 0.0634 1.0
H H32 8 0.2132 0.6995 0.8984 1.0
H H33 8 0.2167 0.1574 0.1069 1.0
H H34 8 0.2230 0.5955 0.2591 1.0
H H35 8 0.2323 0.7136 0.0661 1.0
H H36 8 0.2365 0.1456 0.8057 1.0
C C37 8 0.0358 0.1884 0.1128 1.0
C C38 8 0.0628 0.1553 0.1778 1.0
C C39 8 0.0660 0.2487 0.5941 1.0
C C40 8 0.0727 0.7107 0.1522 1.0
C C41 8 0.1035 0.0753 0.7908 1.0
C C42 8 0.1039 0.1595 0.8990 1.0
C C43 8 0.1130 0.6569 0.7834 1.0
C C44 8 0.1151 0.1481 0.8135 1.0
C C45 8 0.1214 0.1833 0.2226 1.0
C C46 8 0.1248 0.2198 0.6382 1.0
C C47 8 0.1420 0.5432 0.5400 1.0
C C48 8 0.1476 0.7258 0.8034 1.0
C C49 8 0.1533 0.2461 0.2024 1.0
C C50 8 0.1699 0.6081 0.2444 1.0
C C51 8 0.1730 0.7327 0.8871 1.0
C C52 8 0.2168 0.2233 0.7497 1.0
C C53 8 0.2303 0.6716 0.0944 1.0
N N54 8 0.1969 0.1702 0.7931 1.0
N N55 8 0.2101 0.7483 0.7471 1.0
Cl Cl56 8 0.0270 0.5810 0.9883 1.0
Cl Cl57 8 0.0425 0.0267 0.3301 1.0
Cl Cl58 8 0.1182 0.5180 0.6370
0.6000
Cl Cl59 8 0.1540 0.0287 0.5859 1.0
Cl Cl60 8 0.1551 0.1436 0.4348 1.0
Cl Cl61 8 0.2164 0.5342 0.9123 1.0
Cl Cl62 8 0.0624 0.5035 0.5393 0.4
Cl Cl63 8 0.0757 0.5439 0.4715 0.2
Cl Cl64 8 0.1358 0.6283 0.5449 0.8
]
|
[0.163,0.201,0.358,0.234,0.544,0.551,0.428,0.206,0.354,0.095,0.351,0.506,0.376,0.213,0.462,0.638,0.301,0.42,0.284,0.48,1.0,0.827,0.399,0.353,0.323,0.296,0.294,0.287,0.267,0.265,0.264,0.262,0.257,0.257,0.242,0.241,0.225,0.22,0.217,0.21]
|
COD
|
2014248
|
C21H15N3O3
|
data_[H60C84N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.6526]
_cell_length_b [13.6819]
_cell_length_c [9.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C7NO]
_chemical_formula_sum '[H60 C84 N12 O12]'
_cell_volume [1670.3901]
_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 8 0.0836 0.2911 0.6644 1.0
H H1 8 0.1160 0.2574 0.2157 1.0
H H2 8 0.1161 0.4285 0.2171 1.0
H H3 8 0.1189 0.3175 0.9318 1.0
H H4 8 0.1541 0.0568 0.1884 1.0
H H5 8 0.1958 0.3551 0.6021 1.0
H H6 8 0.2322 0.0926 0.8588 1.0
H H7 4 0.0000 0.4865 0.7500 1.0
C C8 8 0.0688 0.3936 0.2303 1.0
C C9 8 0.0691 0.2923 0.2298 1.0
C C10 8 0.0876 0.0890 0.3898 1.0
C C11 8 0.1440 0.3278 0.7486 1.0
C C12 8 0.1651 0.3434 0.9076 1.0
C C13 8 0.1804 0.0665 0.0061 1.0
C C14 8 0.2007 0.0820 0.1645 1.0
C C15 8 0.2107 0.3654 0.7118 1.0
C C16 8 0.2468 0.1035 0.9680 1.0
C C17 4 0.0000 0.0673 0.7500 1.0
C C18 4 0.0000 0.2427 0.2500 1.0
C C19 4 0.0000 0.4440 0.2500 1.0
N N20 8 0.0865 0.0126 0.8762 1.0
N N21 4 0.0000 0.1363 0.2500 1.0
O O22 8 0.1601 0.1322 0.5116 1.0
O O23 4 0.0000 0.1553 0.7500 1.0
]
|
[0.43,0.571,0.652,0.233,0.497,0.43,0.251,0.599,0.593,0.359,0.509,0.379,0.393,0.863,0.854,0.777,0.894,0.845,0.726,0.87,1.0,0.918,0.787,0.71,0.37,0.363,0.32,0.303,0.264,0.26,0.245,0.219,0.19,0.183,0.177,0.162,0.147,0.138,0.129,0.117]
|
COD
|
2228036
|
C10H14N2O2S
|
data_[H56C40S4N8O8]
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 [10.9894]
_cell_length_b [8.0759]
_cell_length_c [14.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C10S(NO)2]
_chemical_formula_sum '[H56 C40 S4 N8 O8]'
_cell_volume [1107.8109]
_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 0.0643 0.0124 0.4425 1.0
H H1 4 0.0752 0.5185 0.1738 1.0
H H2 4 0.0826 0.6909 0.6573 1.0
H H3 4 0.1046 0.7127 0.0757 1.0
H H4 4 0.1080 0.0940 0.9730 1.0
H H5 4 0.1126 0.1580 0.1393 1.0
H H6 4 0.1876 0.1201 0.3796 1.0
H H7 4 0.2996 0.6210 0.0587 1.0
H H8 4 0.3144 0.5999 0.8268 1.0
H H9 4 0.3324 0.1360 0.7351 1.0
H H10 4 0.4043 0.1178 0.0164 1.0
H H11 4 0.4164 0.6466 0.6588 1.0
H H12 4 0.4527 0.7123 0.4511 1.0
H H13 4 0.4842 0.6655 0.3635 1.0
C C14 4 0.0107 0.0798 0.3784 1.0
C C15 4 0.0350 0.7380 0.0947 1.0
C C16 4 0.0487 0.1226 0.2314 1.0
C C17 4 0.2999 0.1346 0.2719 1.0
C C18 4 0.3686 0.5090 0.8301 1.0
C C19 4 0.3792 0.2303 0.7751 1.0
C C20 4 0.4005 0.6235 0.1020 1.0
C C21 4 0.4706 0.7371 0.6614 1.0
C C22 4 0.4729 0.1998 0.0635 1.0
C C23 4 0.4808 0.0135 0.6070 1.0
S S24 4 0.1316 0.6197 0.3652 1.0
N N25 4 0.1007 0.1080 0.3357 1.0
N N26 4 0.1453 0.1405 0.2031 1.0
O O27 4 0.0848 0.1769 0.9913 1.0
O O28 4 0.4005 0.1466 0.5468 1.0
]
|
[0.3,0.292,0.216,0.378,0.404,0.221,0.394,0.292,0.525,0.601,0.369,0.684,0.394,0.639,0.234,0.417,0.419,0.152,0.545,0.372,1.0,0.733,0.667,0.573,0.569,0.508,0.389,0.386,0.36,0.35,0.343,0.312,0.297,0.294,0.26,0.256,0.235,0.235,0.235,0.223]
|
COD
|
4028760
|
C16H27N5O3S
|
data_[H162C96S6N30O18]
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 [12.6924]
_cell_length_b [14.0725]
_cell_length_c [17.2084]
_cell_angle_alpha [73.1640]
_cell_angle_beta [89.2070]
_cell_angle_gamma [71.0840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C16SN5O3]
_chemical_formula_sum '[H162 C96 S6 N30 O18]'
_cell_volume [2772.1365]
_cell_formula_units_Z [6]
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 0.0035 0.0286 0.3895 1.0
H H1 2 0.0130 0.6129 0.1553 1.0
H H2 2 0.0157 0.8123 0.8279 1.0
H H3 2 0.0184 0.6075 0.9904 1.0
H H4 2 0.0192 0.1756 0.5565 1.0
H H5 2 0.0270 0.8756 0.5013 1.0
H H6 2 0.0418 0.4597 0.4069 1.0
H H7 2 0.0429 0.0225 0.6683 1.0
H H8 2 0.0445 0.3491 0.5939 1.0
H H9 2 0.0606 0.2938 0.9207 1.0
H H10 2 0.0651 0.5697 0.5585 1.0
H H11 2 0.0681 0.0588 0.9713 1.0
H H12 2 0.0691 0.7729 0.1751 1.0
H H13 2 0.0772 0.4058 0.7058 1.0
H H14 2 0.0844 0.2230 0.1464 1.0
H H15 2 0.0891 0.4941 0.8622 1.0
H H16 2 0.0892 0.5113 0.0658 1.0
H H17 2 0.1106 0.8383 0.0956 1.0
H H18 2 0.1203 0.1505 0.4060 1.0
H H19 2 0.1245 0.7099 0.0081 1.0
H H20 2 0.1340 0.8436 0.3509 1.0
H H21 2 0.1391 0.1062 0.9025 1.0
H H22 2 0.1447 0.9577 0.3117 1.0
H H23 2 0.1503 0.3755 0.5539 1.0
H H24 2 0.1508 0.9919 0.5152 1.0
H H25 2 0.1560 0.6788 0.3261 1.0
H H26 2 0.1598 0.8268 0.1842 1.0
H H27 2 0.1638 0.3993 0.9372 1.0
H H28 2 0.1700 0.3883 0.8471 1.0
H H29 2 0.1701 0.9814 0.9399 1.0
H H30 2 0.1708 0.1974 0.4649 1.0
H H31 2 0.1708 0.5625 0.3234 1.0
H H32 2 0.1721 0.2255 0.7105 1.0
H H33 2 0.1800 0.8975 0.4067 1.0
H H34 2 0.1825 0.4324 0.6657 1.0
H H35 2 0.1850 0.1911 0.6291 1.0
H H36 2 0.1901 0.6205 0.0889 1.0
H H37 2 0.1916 0.6157 0.5765 1.0
H H38 2 0.1972 0.0420 0.5740 1.0
H H39 2 0.2055 0.9935 0.1663 1.0
H H40 2 0.2113 0.6125 0.9282 1.0
H H41 2 0.2116 0.3356 0.1665 1.0
H H42 2 0.2258 0.9361 0.7537 1.0
H H43 2 0.2522 0.1909 0.3105 1.0
H H44 2 0.2603 0.1649 0.9930 1.0
H H45 2 0.2615 0.5097 0.0049 1.0
H H46 2 0.2624 0.7770 0.9532 1.0
H H47 2 0.2666 0.6126 0.2945 1.0
H H48 2 0.2675 0.9911 0.8048 1.0
H H49 2 0.2677 0.0761 0.2577 1.0
H H50 2 0.2695 0.4205 0.2365 1.0
H H51 2 0.2877 0.9402 0.1139 1.0
H H52 2 0.2883 0.7982 0.6751 1.0
H H53 2 0.2974 0.0219 0.4122 1.0
H H54 2 0.3112 0.2299 0.3707 1.0
H H55 2 0.3152 0.3965 0.4089 1.0
H H56 2 0.3246 0.4059 0.7517 0.126
H H57 2 0.3246 0.4214 0.8593 0.126
H H58 2 0.3247 0.4819 0.8348 0.874
H H59 2 0.3260 0.3034 0.6515 1.0
H H60 2 0.3272 0.7345 0.8831 1.0
H H61 2 0.3387 0.1109 0.9390 1.0
H H62 2 0.3418 0.2350 0.5389 1.0
H H63 2 0.3465 0.6812 0.5324 1.0
H H64 2 0.3485 0.0668 0.4728 1.0
H H65 2 0.3511 0.5133 0.7161 0.126
H H66 2 0.3512 0.5288 0.8237 0.126
H H67 2 0.3570 0.1861 0.7120 1.0
H H68 2 0.3612 0.3583 0.8462 0.874
H H69 2 0.3666 0.6069 0.0499 1.0
H H70 2 0.3789 0.7508 0.5741 1.0
H H71 2 0.3801 0.1183 0.6015 1.0
H H72 2 0.3863 0.4289 0.2320 1.0
H H73 2 0.3985 0.7064 0.1941 0.874
H H74 2 0.4039 0.3891 0.4774 1.0
H H75 2 0.4087 0.4489 0.9107 0.126
H H76 2 0.4098 0.5669 0.9734 1.0
H H77 2 0.4120 0.4146 0.6843 0.126
H H78 2 0.4136 0.4442 0.3834 1.0
H H79 2 0.4199 0.7047 0.2860 0.874
H H80 2 0.4451 0.4051 0.8787 0.874
H H81 2 0.4578 0.8588 0.3531 1.0
H H82 2 0.4622 0.8360 0.4499 1.0
H H83 2 0.4636 0.9316 0.1169 1.0
H H84 2 0.4837 0.6493 0.8573 1.0
H H85 2 0.4948 0.7462 0.2176 0.874
H H86 2 0.4970 0.7400 0.4120 1.0
C C87 2 0.0085 0.2785 0.2295 1.0
C C88 2 0.0094 0.9612 0.3796 1.0
C C89 2 0.0255 0.1082 0.5465 1.0
C C90 2 0.0272 0.3713 0.8983 1.0
C C91 2 0.0324 0.5415 0.6088 1.0
C C92 2 0.0579 0.5891 0.0447 1.0
C C93 2 0.0655 0.3867 0.2866 1.0
C C94 2 0.0813 0.7191 0.7200 1.0
C C95 2 0.0931 0.8341 0.1519 1.0
C C96 2 0.0952 0.6610 0.6640 1.0
C C97 2 0.1074 0.4307 0.6533 1.0
C C98 2 0.1087 0.0489 0.9238 1.0
C C99 2 0.1192 0.3519 0.6062 1.0
C C100 2 0.1207 0.4173 0.8850 1.0
C C101 2 0.1274 0.9106 0.3605 1.0
C C102 2 0.1442 0.0587 0.5263 1.0
C C103 2 0.1551 0.6328 0.0342 1.0
C C104 2 0.1577 0.7724 0.7248 1.0
C C105 2 0.1758 0.1316 0.4526 1.0
C C106 2 0.1816 0.6563 0.6133 1.0
C C107 2 0.1948 0.2430 0.6542 1.0
C C108 2 0.2098 0.6082 0.3332 1.0
C C109 2 0.2415 0.5873 0.9860 1.0
C C110 2 0.2531 0.7118 0.6172 1.0
C C111 2 0.2830 0.2638 0.0876 1.0
C C112 2 0.2917 0.0863 0.4269 1.0
C C113 2 0.3134 0.1677 0.3540 1.0
C C114 2 0.3202 0.2332 0.6578 1.0
C C115 2 0.3329 0.7287 0.9417 1.0
C C116 2 0.3386 0.0538 0.2373 1.0
C C117 2 0.3470 0.6160 0.9921 1.0
C C118 2 0.3537 0.9997 0.1802 1.0
C C119 2 0.3572 0.3517 0.1635 1.0
C C120 2 0.3616 0.4326 0.4249 1.0
C C121 2 0.3789 0.9278 0.7409 1.0
C C122 2 0.3810 0.1907 0.5931 1.0
C C123 2 0.3824 0.4544 0.8558 0.126
C C124 2 0.3829 0.4360 0.7318 0.126
C C125 2 0.3860 0.2384 0.0525 1.0
C C126 2 0.3875 0.4187 0.8356 0.874
C C127 2 0.4056 0.1786 0.9960 1.0
C C128 2 0.4118 0.8204 0.0146 1.0
C C129 2 0.4293 0.0752 0.2643 1.0
C C130 2 0.4527 0.0123 0.8251 1.0
C C131 2 0.4556 0.6952 0.2366 0.874
C C132 2 0.4584 0.3276 0.1292 1.0
C C133 2 0.4667 0.9568 0.7663 1.0
C C134 2 0.4737 0.2689 0.0744 1.0
C C135 2 0.4903 0.8444 0.6559 1.0
C C136 2 0.4982 0.8112 0.4053 1.0
S S137 2 0.0159 0.0495 0.8470 1.0
S S138 2 0.2748 0.5555 0.4337 1.0
S S139 2 0.4925 0.3915 0.8094 0.126
S S140 2 0.4444 0.4383 0.7406 0.874
N N141 2 0.0191 0.6105 0.6610 1.0
N N142 2 0.0279 0.2236 0.1767 1.0
N N143 2 0.0787 0.3317 0.2329 1.0
N N144 2 0.2404 0.7657 0.6725 1.0
N N145 2 0.2731 0.9749 0.1501 1.0
N N146 2 0.2745 0.3198 0.1431 1.0
N N147 2 0.2797 0.9547 0.7697 1.0
N N148 2 0.3260 0.1481 0.9735 1.0
N N149 2 0.3352 0.4065 0.2167 1.0
N N150 2 0.3353 0.7150 0.5691 1.0
N N151 2 0.3921 0.8727 0.6877 1.0
N N152 2 0.4202 0.1299 0.3204 1.0
N N153 2 0.4267 0.7611 0.9595 1.0
N N154 2 0.4558 0.9675 0.1520 1.0
N N155 2 0.4963 0.8492 0.0355 1.0
O O156 2 0.0284 0.0381 0.1181 1.0
O O157 2 0.1303 0.4351 0.2919 1.0
O O158 2 0.1539 0.8247 0.7730 1.0
O O159 2 0.2005 0.2404 0.0734 1.0
O O160 2 0.3213 0.8444 0.0431 1.0
O O161 2 0.3476 0.6187 0.4403 1.0
O O162 2 0.3647 0.0426 0.8573 1.0
O O163 2 0.4312 0.5482 0.2223 0.126
O O164 2 0.4944 0.4887 0.2641 0.874
O O165 2 0.4958 0.2037 0.3951 1.0
]
|
[0.877,0.397,0.294,0.294,0.37,0.37,0.247,0.877,0.247,0.488,0.277,0.323,0.323,0.397,0.397,0.43,0.397,0.323,0.397,0.574,1.0,0.99,0.914,0.894,0.817,0.817,0.753,0.738,0.737,0.7,0.699,0.694,0.693,0.693,0.693,0.689,0.679,0.679,0.679,0.675]
|
COD
|
2019890
|
C12H16ClNO3
|
data_[H64C48N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9023]
_cell_length_b [7.1300]
_cell_length_c [25.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C12NClO3]
_chemical_formula_sum '[H64 C48 N4 Cl4 O12]'
_cell_volume [1253.4168]
_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 0.0059 0.9156 0.5206 1.0
H H1 4 0.0268 0.7042 0.5914 1.0
H H2 4 0.0742 0.3245 0.2715 1.0
H H3 4 0.0811 0.5267 0.6520 1.0
H H4 4 0.0832 0.2945 0.7179 1.0
H H5 4 0.0969 0.7392 0.1530 1.0
H H6 4 0.0992 0.2676 0.4889 1.0
H H7 4 0.1048 0.1491 0.6774 1.0
H H8 4 0.1055 0.9645 0.2224 1.0
H H9 4 0.1062 0.1562 0.1383 1.0
H H10 4 0.1150 0.7964 0.2640 1.0
H H11 4 0.1203 0.6934 0.3515 1.0
H H12 4 0.1208 0.5756 0.1957 1.0
H H13 4 0.2141 0.9281 0.8106 1.0
H H14 4 0.2247 0.7557 0.8507 1.0
H H15 4 0.2442 0.9660 0.8720 1.0
C C16 4 0.0214 0.7849 0.5149 1.0
C C17 4 0.0225 0.6636 0.3787 1.0
C C18 4 0.0302 0.7116 0.4654 1.0
C C19 4 0.0361 0.6590 0.5564 1.0
C C20 4 0.0363 0.3947 0.6466 1.0
C C21 4 0.0565 0.5253 0.4563 1.0
C C22 4 0.0643 0.4676 0.5477 1.0
C C23 4 0.0673 0.8345 0.2293 1.0
C C24 4 0.0773 0.3968 0.4959 1.0
C C25 4 0.0879 0.3315 0.5912 1.0
C C26 4 0.1534 0.7077 0.1877 1.0
C C27 4 0.1808 0.8853 0.8460 1.0
N N28 4 0.1330 0.2704 0.6855 1.0
Cl Cl29 4 0.0103 0.8500 0.6993 1.0
O O30 4 0.0217 0.8065 0.4185 1.0
O O31 4 0.0680 0.4897 0.4032 1.0
O O32 4 0.1371 0.1702 0.5841 1.0
]
|
[0.287,0.289,0.277,0.202,0.202,0.308,0.311,0.313,0.252,0.252,0.307,0.307,0.28,0.321,0.321,0.391,0.34,0.391,0.591,0.18,1.0,0.224,0.182,0.18,0.18,0.166,0.165,0.158,0.13,0.13,0.129,0.128,0.122,0.118,0.117,0.117,0.112,0.099,0.09,0.087]
|
COD
|
2204389
|
C30H32NO3P
|
data_[P4H128C120N4O12]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5720]
_cell_length_b [10.3700]
_cell_length_c [19.7749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH32C30NO3]
_chemical_formula_sum '[P4 H128 C120 N4 O12]'
_cell_volume [2587.8558]
_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 0.1675 0.6905 0.7444 1.0
H H1 4 0.0203 0.5666 0.1362 1.0
H H2 4 0.0246 0.1744 0.2696 1.0
H H3 4 0.0355 0.5203 0.9320 1.0
H H4 4 0.0417 0.0185 0.8631 1.0
H H5 4 0.0428 0.1302 0.4393 1.0
H H6 4 0.0586 0.1893 0.6934 1.0
H H7 4 0.0593 0.2014 0.1073 1.0
H H8 4 0.0671 0.1194 0.0015 1.0
H H9 4 0.1100 0.1065 0.2579 1.0
H H10 4 0.1159 0.5541 0.3405 1.0
H H11 4 0.1207 0.1255 0.7691 1.0
H H12 4 0.1250 0.5164 0.8613 1.0
H H13 4 0.1356 0.2385 0.3832 1.0
H H14 4 0.1440 0.5970 0.6024 1.0
H H15 4 0.1875 0.6698 0.5086 1.0
H H16 4 0.1887 0.0423 0.4376 1.0
H H17 4 0.2264 0.1073 0.9850 1.0
H H18 4 0.2269 0.1633 0.3705 1.0
H H19 4 0.2591 0.0974 0.8570 1.0
H H20 4 0.2719 0.5871 0.2156 1.0
H H21 4 0.2739 0.6338 0.0181 1.0
H H22 4 0.3014 0.7074 0.3839 1.0
H H23 4 0.3073 0.5125 0.1180 1.0
H H24 4 0.3179 0.0124 0.2645 1.0
H H25 4 0.3767 0.1651 0.0734 1.0
H H26 4 0.4243 0.5733 0.5796 1.0
H H27 4 0.4244 0.0454 0.9423 1.0
H H28 4 0.4283 0.6673 0.6828 1.0
H H29 4 0.4510 0.0536 0.5434 1.0
H H30 4 0.4577 0.7317 0.9725 1.0
H H31 4 0.4715 0.2493 0.6962 1.0
H H32 4 0.4788 0.0664 0.3518 1.0
C C33 4 0.0404 0.0585 0.4080 1.0
C C34 4 0.1170 0.2012 0.7394 1.0
C C35 4 0.1245 0.1952 0.1021 1.0
C C36 4 0.1289 0.1466 0.0383 1.0
C C37 4 0.1291 0.0571 0.3925 1.0
C C38 4 0.1513 0.1627 0.3602 1.0
C C39 4 0.1780 0.6761 0.6066 1.0
C C40 4 0.2009 0.7459 0.6696 1.0
C C41 4 0.2038 0.7191 0.5506 1.0
C C42 4 0.2173 0.2359 0.1601 1.0
C C43 4 0.2174 0.2128 0.7259 1.0
C C44 4 0.2247 0.1381 0.0287 1.0
C C45 4 0.2529 0.6364 0.1734 1.0
C C46 4 0.2548 0.6631 0.0560 1.0
C C47 4 0.2760 0.5931 0.1154 1.0
C C48 4 0.2919 0.6482 0.8146 1.0
C C49 4 0.3133 0.1731 0.0809 1.0
C C50 4 0.3144 0.1719 0.7794 1.0
C C51 4 0.3150 0.2236 0.1491 1.0
C C52 4 0.3201 0.1131 0.8474 1.0
C C53 4 0.3360 0.7191 0.8772 1.0
C C54 4 0.3466 0.5383 0.8060 1.0
C C55 4 0.4081 0.2396 0.7036 1.0
C C56 4 0.4110 0.1887 0.7691 1.0
C C57 4 0.4201 0.0808 0.8981 1.0
C C58 4 0.4301 0.6834 0.9300 1.0
C C59 4 0.4423 0.5053 0.8586 1.0
C C60 4 0.4845 0.5767 0.9209 1.0
C C61 4 0.4887 0.5989 0.6143 1.0
C C62 4 0.4914 0.6527 0.6757 1.0
N N63 4 0.0946 0.1766 0.2789 1.0
O O64 4 0.0953 0.5305 0.3742 1.0
O O65 4 0.1010 0.5698 0.7197 1.0
O O66 4 0.1202 0.7015 0.2719 1.0
]
|
[0.261,0.153,0.234,0.301,0.287,0.396,0.187,0.329,0.291,0.274,0.509,0.285,0.256,0.287,0.214,0.303,0.291,0.218,0.32,0.243,1.0,0.888,0.791,0.556,0.545,0.49,0.437,0.43,0.378,0.342,0.32,0.315,0.309,0.3,0.279,0.261,0.252,0.241,0.236,0.233]
|
COD
|
1546718
|
C15H17NO2
|
data_[H68C60N4O8]
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 [Pnma]
_cell_length_a [15.6744]
_cell_length_b [6.9475]
_cell_length_c [11.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H17C15NO2]
_chemical_formula_sum '[H68 C60 N4 O8]'
_cell_volume [1305.4680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0710 0.5443 0.3964 1.0
H H1 8 0.1076 0.0730 0.5008 1.0
H H2 8 0.1609 0.0637 0.3871 1.0
H H3 8 0.1998 0.1468 0.9466 0.5
H H4 8 0.2046 0.6750 0.2150 0.5
H H5 8 0.2086 0.1257 0.9645 0.5
H H6 8 0.2247 0.6174 0.1635 0.5
H H7 8 0.2488 0.7289 0.5518 0.5
H H8 8 0.2490 0.1924 0.5966 0.5
H H9 4 0.0005 0.7500 0.5898 1.0
H H10 4 0.0502 0.7500 0.2306 1.0
H H11 4 0.0814 0.2500 0.8524 1.0
H H12 4 0.1668 0.7500 0.9308 1.0
H H13 4 0.1787 0.2500 0.2194 1.0
C C14 8 0.1035 0.0696 0.4193 1.0
C C15 4 0.0261 0.7500 0.8031 1.0
C C16 4 0.0317 0.2500 0.8978 1.0
C C17 4 0.0359 0.7500 0.9205 1.0
C C18 4 0.0403 0.2500 0.0151 1.0
C C19 4 0.0467 0.7500 0.1515 1.0
C C20 4 0.0502 0.2500 0.2516 1.0
C C21 4 0.0584 0.2500 0.3782 1.0
C C22 4 0.1163 0.7500 0.9746 1.0
C C23 4 0.1213 0.2500 0.0699 1.0
C C24 4 0.1227 0.7500 0.0886 1.0
C C25 4 0.1245 0.2500 0.1840 1.0
C C26 4 0.2023 0.2500 0.0023 1.0
C C27 4 0.2082 0.7500 0.1459 1.0
N N28 4 0.1058 0.7500 0.7378 1.0
O O29 8 0.1373 0.5981 0.7127 1.0
]
|
[0.164,0.226,0.331,0.343,0.103,0.504,0.585,0.327,0.954,0.33,0.783,0.29,0.595,0.367,0.981,0.441,0.761,0.751,0.482,0.323,1.0,0.268,0.245,0.214,0.196,0.169,0.156,0.135,0.115,0.099,0.088,0.076,0.073,0.064,0.058,0.056,0.056,0.052,0.051,0.047]
|
COD
|
2012517
|
C34H60Cl4N6ORh2
|
data_[H224Rh8C136N24Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5870]
_cell_length_b [25.7620]
_cell_length_c [13.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H56Rh2C34N6Cl4O]
_chemical_formula_sum '[H224 Rh8 C136 N24 Cl16 O4]'
_cell_volume [4077.5643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0029 0.1388 0.5795 1.0
H H1 8 0.0305 0.3109 0.4802 1.0
H H2 8 0.0406 0.2150 0.5016 1.0
H H3 8 0.0486 0.2755 0.6403 1.0
H H4 8 0.0540 0.1767 0.6750 1.0
H H5 8 0.0630 0.1732 0.2564 1.0
H H6 8 0.0710 0.4618 0.1273 1.0
H H7 8 0.0720 0.2641 0.8840 1.0
H H8 8 0.0757 0.1680 0.8680 1.0
H H9 8 0.0766 0.0011 0.0992 1.0
H H10 8 0.0789 0.3807 0.1912 1.0
H H11 8 0.0900 0.2137 0.0245 1.0
H H12 8 0.0994 0.3096 0.0426 1.0
H H13 8 0.0999 0.0585 0.5980 1.0
H H14 8 0.1036 0.9965 0.2656 1.0
H H15 8 0.1151 0.3795 0.3563 1.0
H H16 8 0.1203 0.4628 0.4146 1.0
H H17 8 0.1341 0.9377 0.2655 1.0
H H18 8 0.2000 0.3431 0.6253 1.0
H H19 8 0.2072 0.3792 0.2066 1.0
H H20 8 0.2165 0.4847 0.6475 1.0
H H21 8 0.2230 0.3996 0.5932 1.0
H H22 8 0.2242 0.0914 0.0541 1.0
H H23 8 0.2340 0.0165 0.0594 1.0
H H24 8 0.2340 0.3869 0.7118 1.0
H H25 8 0.2426 0.1228 0.9595 1.0
H H26 8 0.2433 0.6183 0.8716 1.0
H H27 8 0.2484 0.3492 0.9330 1.0
Rh Rh28 8 0.1313 0.4871 0.7761 1.0
C C29 8 0.0086 0.1706 0.8875 1.0
C C30 8 0.0197 0.2167 0.9674 1.0
C C31 8 0.0228 0.3639 0.9337 1.0
C C32 8 0.0282 0.3126 0.9868 1.0
C C33 8 0.0731 0.3927 0.6181 1.0
C C34 8 0.1120 0.3932 0.9244 1.0
C C35 8 0.1320 0.9744 0.1284 1.0
C C36 8 0.1408 0.4510 0.1709 1.0
C C37 8 0.1489 0.3989 0.2228 1.0
C C38 8 0.1537 0.0278 0.7476 1.0
C C39 8 0.1728 0.6005 0.8396 1.0
C C40 8 0.1796 0.4522 0.3916 1.0
C C41 8 0.1932 0.3794 0.6390 1.0
C C42 8 0.1997 0.2576 0.4139 0.5
C C43 8 0.2296 0.4838 0.1837 1.0
C C44 8 0.2320 0.0149 0.5936 1.0
C C45 8 0.2344 0.3809 0.9646 1.0
C C46 4 0.0000 0.1442 0.2500 1.0
N N47 8 0.0156 0.2679 0.9116 1.0
N N48 8 0.0423 0.4367 0.6539 1.0
N N49 8 0.0725 0.4372 0.8716 1.0
Cl Cl50 8 0.0162 0.1066 0.3614 1.0
Cl Cl51 8 0.2051 0.2560 0.8003 1.0
O O52 8 0.1206 0.2608 0.3200 0.5
]
|
[0.652,0.153,0.219,0.352,0.356,0.335,0.262,0.458,0.315,0.232,0.445,0.182,0.583,0.332,0.567,0.627,0.475,0.747,0.673,0.344,1.0,0.744,0.704,0.683,0.65,0.624,0.547,0.546,0.478,0.478,0.415,0.41,0.41,0.393,0.391,0.364,0.362,0.358,0.347,0.347]
|
COD
|
2231931
|
C24H24I6N12O2
|
data_[H24C24I6N12O2]
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
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 [8.9640]
_cell_length_b [9.0130]
_cell_length_c [12.1120]
_cell_angle_alpha [77.2650]
_cell_angle_beta [76.8810]
_cell_angle_gamma [76.2870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C12I3N6O]
_chemical_formula_sum '[H24 C24 I6 N12 O2]'
_cell_volume [911.3814]
_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 0.0562 0.8271 0.2359 1.0
H H1 2 0.1168 0.3895 0.0664 1.0
H H2 2 0.1859 0.1880 0.2165 1.0
H H3 2 0.2159 0.1437 0.7371 1.0
H H4 2 0.2550 0.3689 0.8793 1.0
H H5 2 0.3679 0.0607 0.5701 1.0
H H6 2 0.3698 0.4370 0.1903 1.0
H H7 2 0.3729 0.6850 0.2184 1.0
H H8 2 0.3751 0.9825 0.2939 1.0
H H9 2 0.4295 0.8300 0.3528 1.0
H H10 2 0.4303 0.2292 0.3335 1.0
H H11 2 0.4476 0.1641 0.8518 1.0
C C12 2 0.0077 0.1291 0.7005 1.0
C C13 2 0.0361 0.0280 0.5389 1.0
C C14 2 0.1691 0.1169 0.6831 1.0
C C15 2 0.1989 0.3036 0.0521 1.0
C C16 2 0.2421 0.1847 0.1401 1.0
C C17 2 0.2583 0.0653 0.5860 1.0
C C18 2 0.2819 0.2904 0.9422 1.0
C C19 2 0.3968 0.4517 0.2580 1.0
C C20 2 0.4007 0.5968 0.2747 1.0
C C21 2 0.4334 0.3302 0.3431 1.0
C C22 2 0.4339 0.0663 0.0113 1.0
C C23 2 0.4744 0.4879 0.4473 1.0
I I24 2 0.1120 0.5973 0.6761 1.0
I I25 2 0.2508 0.7338 0.9604 1.0
I I26 1 0.0000 0.0000 0.0000 1.0
I I27 1 0.0000 0.5000 0.5000 1.0
N N28 2 0.0604 0.9189 0.3692 1.0
N N29 2 0.1907 0.0208 0.5125 1.0
N N30 2 0.3607 0.0652 0.1209 1.0
N N31 2 0.3970 0.1722 0.9222 1.0
N N32 2 0.4427 0.6152 0.3680 1.0
N N33 2 0.4734 0.3448 0.4394 1.0
O O34 2 0.4261 0.9259 0.3432 1.0
]
|
[0.26,0.358,0.297,0.28,0.528,0.299,0.38,0.408,0.326,0.405,0.293,0.532,0.276,0.34,0.255,0.413,0.394,0.582,0.188,0.428,1.0,0.884,0.847,0.811,0.77,0.745,0.721,0.716,0.672,0.667,0.613,0.607,0.594,0.571,0.544,0.534,0.511,0.495,0.451,0.441]
|
COD
|
2020605
|
C25H20BrN8O4Re
|
data_[Re2H40C50Br2N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8322]
_cell_length_b [11.4361]
_cell_length_c [14.4346]
_cell_angle_alpha [67.7080]
_cell_angle_beta [73.5520]
_cell_angle_gamma [89.6640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReH20C25Br(N2O)4]
_chemical_formula_sum '[Re2 H40 C50 Br2 N16 O8]'
_cell_volume [1285.3112]
_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
[
Re Re0 2 0.0560 0.4338 0.2894 1.0
H H1 2 0.0575 0.7153 0.9760 1.0
H H2 2 0.0911 0.8565 0.1409 1.0
H H3 2 0.1170 0.9120 0.2867 1.0
H H4 2 0.1397 0.0124 0.6442 1.0
H H5 2 0.1548 0.1676 0.0010 1.0
H H6 2 0.2397 0.4081 0.7240 1.0
H H7 2 0.2541 0.6103 0.9451 1.0
H H8 2 0.2566 0.6788 0.3315 1.0
H H9 2 0.2912 0.8765 0.9012 1.0
H H10 2 0.3048 0.2623 0.2049 1.0
H H11 2 0.3234 0.1418 0.4605 1.0
H H12 2 0.3526 0.9543 0.4106 1.0
H H13 2 0.3560 0.0461 0.0889 1.0
H H14 2 0.3726 0.2553 0.5837 1.0
H H15 2 0.3911 0.9953 0.8984 1.0
H H16 2 0.4023 0.5819 0.4612 1.0
H H17 2 0.4178 0.7197 0.6365 1.0
H H18 2 0.4389 0.3762 0.8036 1.0
H H19 2 0.4563 0.4877 0.9078 1.0
H H20 2 0.4663 0.1765 0.0098 1.0
C C21 2 0.0000 0.3414 0.1298 1.0
C C22 2 0.0114 0.8901 0.1803 1.0
C C23 2 0.0177 0.2793 0.0609 1.0
C C24 2 0.0235 0.4716 0.6268 1.0
C C25 2 0.0272 0.9195 0.2618 1.0
C C26 2 0.0569 0.7199 0.5964 1.0
C C27 2 0.1114 0.0388 0.7012 1.0
C C28 2 0.1309 0.5837 0.8526 1.0
C C29 2 0.1435 0.2107 0.0469 1.0
C C30 2 0.2289 0.4076 0.3470 1.0
C C31 2 0.2312 0.2674 0.1669 1.0
C C32 2 0.2420 0.4495 0.7696 1.0
C C33 2 0.2529 0.5690 0.8993 1.0
C C34 2 0.2547 0.2042 0.0997 1.0
C C35 2 0.3488 0.7197 0.3329 1.0
C C36 2 0.3623 0.4317 0.8155 1.0
C C37 2 0.3683 0.0231 0.7511 1.0
C C38 2 0.3708 0.4951 0.8789 1.0
C C39 2 0.3847 0.9413 0.8596 1.0
C C40 2 0.3933 0.1314 0.0819 1.0
C C41 2 0.4136 0.1262 0.4141 1.0
C C42 2 0.4279 0.6640 0.4058 1.0
C C43 2 0.4307 0.0247 0.3866 1.0
C C44 2 0.4416 0.7978 0.6411 1.0
C C45 2 0.4502 0.2478 0.6191 1.0
Br Br46 2 0.2316 0.6320 0.1299 1.0
N N47 2 0.1076 0.3363 0.1807 1.0
N N48 2 0.1276 0.5237 0.7874 1.0
N N49 2 0.1276 0.0860 0.8367 1.0
N N50 2 0.2015 0.0422 0.7621 1.0
N N51 2 0.3405 0.8456 0.7007 1.0
N N52 2 0.4143 0.8359 0.2649 1.0
N N53 2 0.4238 0.9590 0.6801 1.0
N N54 2 0.4599 0.1468 0.7040 1.0
O O55 2 0.0790 0.4136 0.5781 1.0
O O56 2 0.1132 0.8114 0.5295 1.0
O O57 2 0.3305 0.3970 0.3850 1.0
O O58 2 0.4747 0.1188 0.1561 1.0
]
|
[0.278,0.155,0.19,0.276,0.328,0.337,0.325,0.562,0.361,0.27,0.141,0.158,0.294,0.362,0.244,0.354,0.162,0.359,0.386,0.223,1.0,0.491,0.481,0.457,0.448,0.423,0.414,0.398,0.382,0.367,0.363,0.357,0.353,0.338,0.328,0.32,0.311,0.311,0.308,0.304]
|
COD
|
2013975
|
C9H10O4
|
data_[H40C36O16]
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 [10.0810]
_cell_length_b [12.5340]
_cell_length_c [6.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9O4]
_chemical_formula_sum '[H40 C36 O16]'
_cell_volume [838.1484]
_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 0.0504 0.6239 0.2368 1.0
H H1 4 0.0869 0.0731 0.7837 1.0
H H2 4 0.1312 0.5093 0.7574 1.0
H H3 4 0.2625 0.1611 0.9425 1.0
H H4 4 0.2743 0.1602 0.7031 1.0
H H5 4 0.3415 0.0302 0.3841 1.0
H H6 4 0.3467 0.0138 0.1456 1.0
H H7 4 0.3544 0.2469 0.8376 1.0
H H8 4 0.4260 0.7450 0.8240 1.0
H H9 4 0.4783 0.5015 0.7871 1.0
C C10 4 0.0148 0.1218 0.7714 1.0
C C11 4 0.0382 0.2312 0.7780 1.0
C C12 4 0.0671 0.6985 0.2409 1.0
C C13 4 0.1150 0.5839 0.7535 1.0
C C14 4 0.1968 0.7347 0.2658 1.0
C C15 4 0.2203 0.6545 0.7727 1.0
C C16 4 0.2719 0.2057 0.8229 1.0
C C17 4 0.3032 0.6512 0.2845 1.0
C C18 4 0.3818 0.5111 0.7776 1.0
O O19 4 0.1615 0.2228 0.3016 1.0
O O20 4 0.2806 0.5566 0.2731 1.0
O O21 4 0.3505 0.6224 0.8010 1.0
O O22 4 0.4285 0.6844 0.3169 1.0
]
|
[0.157,0.216,0.351,0.196,0.235,0.338,0.316,0.613,0.738,0.288,0.363,0.182,0.796,0.505,0.298,0.636,0.453,0.374,0.567,0.339,1.0,0.251,0.174,0.163,0.16,0.139,0.132,0.103,0.096,0.077,0.077,0.075,0.063,0.062,0.062,0.061,0.058,0.056,0.055,0.055]
|
COD
|
2208154
|
C15H15NO2
|
data_[H120C120N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9378]
_cell_length_b [12.9460]
_cell_length_c [14.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C15NO2]
_chemical_formula_sum '[H120 C120 N8 O16]'
_cell_volume [2583.7852]
_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 0.0218 0.2870 0.3538 1.0
H H1 8 0.0326 0.3698 0.4963 1.0
H H2 8 0.0483 0.1244 0.1965 1.0
H H3 8 0.0534 0.2724 0.8556 1.0
H H4 8 0.0977 0.4295 0.7692 1.0
H H5 8 0.0987 0.0914 0.7215 1.0
H H6 8 0.1023 0.5676 0.4305 1.0
H H7 8 0.1082 0.0457 0.1015 1.0
H H8 8 0.1405 0.0450 0.9565 1.0
H H9 8 0.1543 0.5057 0.6691 1.0
H H10 8 0.1786 0.0361 0.8258 1.0
H H11 8 0.2011 0.2148 0.6022 1.0
H H12 8 0.2030 0.2361 0.7649 1.0
H H13 8 0.2166 0.3224 0.1335 1.0
H H14 8 0.2419 0.6403 0.9986 1.0
C C15 8 0.0024 0.2551 0.1074 1.0
C C16 8 0.0039 0.3047 0.4778 1.0
C C17 8 0.0319 0.2600 0.9618 1.0
C C18 8 0.0445 0.1574 0.1378 1.0
C C19 8 0.0744 0.1593 0.9921 1.0
C C20 8 0.0799 0.1108 0.0811 1.0
C C21 8 0.1132 0.1104 0.9350 1.0
C C22 8 0.1379 0.4873 0.7953 1.0
C C23 8 0.1513 0.1028 0.7944 1.0
C C24 8 0.1633 0.4724 0.3943 1.0
C C25 8 0.1722 0.5332 0.7356 1.0
C C26 8 0.2239 0.6129 0.9321 1.0
C C27 8 0.2296 0.1684 0.7938 1.0
C C28 8 0.2329 0.3806 0.2720 1.0
C C29 8 0.2420 0.1575 0.6288 1.0
N N30 8 0.1123 0.8475 0.3549 1.0
O O31 8 0.0277 0.3080 0.8809 1.0
O O32 8 0.1315 0.5134 0.4570 1.0
]
|
[0.312,0.39,0.545,0.413,0.527,0.345,0.584,0.249,0.839,0.292,0.949,0.366,0.289,0.814,0.631,0.736,0.654,0.681,0.305,0.428,1.0,0.972,0.59,0.534,0.421,0.366,0.282,0.263,0.233,0.209,0.202,0.196,0.166,0.154,0.137,0.127,0.11,0.109,0.096,0.094]
|
COD
|
2225140
|
C14H6Cl6N2
|
data_[H48C112N16Cl48]
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 [24.3001]
_cell_length_b [6.8825]
_cell_length_c [20.3461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C7NCl3]
_chemical_formula_sum '[H48 C112 N16 Cl48]'
_cell_volume [3091.7377]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0124 0.7163 0.1497 1.0
H H1 4 0.0831 0.2047 0.9305 1.0
H H2 4 0.1211 0.6524 0.1748 1.0
H H3 4 0.1580 0.1461 0.0591 1.0
H H4 4 0.1786 0.1389 0.1811 1.0
H H5 4 0.1963 0.6363 0.1324 1.0
H H6 4 0.3041 0.6512 0.4352 1.0
H H7 4 0.3195 0.1428 0.5015 1.0
H H8 4 0.3399 0.1632 0.4005 1.0
H H9 4 0.3795 0.6497 0.5521 1.0
H H10 4 0.4148 0.2304 0.3472 1.0
H H11 4 0.4888 0.6984 0.6363 1.0
C C12 4 0.0040 0.7322 0.1010 1.0
C C13 4 0.0229 0.2353 0.0486 1.0
C C14 4 0.0394 0.7317 0.0032 1.0
C C15 4 0.0515 0.7108 0.0772 1.0
C C16 4 0.0531 0.2246 0.9469 1.0
C C17 4 0.0680 0.2092 0.0226 1.0
C C18 4 0.0921 0.2062 0.1664 1.0
C C19 4 0.1034 0.2129 0.2460 1.0
C C20 4 0.1116 0.6721 0.1261 1.0
C C21 4 0.1273 0.1698 0.0741 1.0
C C22 4 0.1396 0.6972 0.0273 1.0
C C23 4 0.1399 0.1664 0.1465 1.0
C C24 4 0.1564 0.6635 0.1013 1.0
C C25 4 0.1872 0.6983 0.9965 1.0
C C26 4 0.3130 0.7276 0.3093 1.0
C C27 4 0.3443 0.6758 0.4441 1.0
C C28 4 0.3584 0.1690 0.5060 1.0
C C29 4 0.3611 0.7161 0.3872 1.0
C C30 4 0.3708 0.1801 0.4464 1.0
C C31 4 0.3891 0.6741 0.5131 1.0
C C32 4 0.3954 0.1989 0.6431 1.0
C C33 4 0.4065 0.1986 0.5743 1.0
C C34 4 0.4303 0.2170 0.4544 1.0
C C35 4 0.4451 0.2416 0.3938 1.0
C C36 4 0.4495 0.7094 0.5249 1.0
C C37 4 0.4615 0.7381 0.4634 1.0
C C38 4 0.4759 0.2320 0.5261 1.0
C C39 4 0.4973 0.7192 0.5963 1.0
N N40 4 0.0354 0.2352 0.1201 1.0
N N41 4 0.0836 0.7259 0.9792 1.0
N N42 4 0.4173 0.7423 0.3952 1.0
N N43 4 0.4634 0.2248 0.5850 1.0
Cl Cl44 4 0.0505 0.1383 0.7607 1.0
Cl Cl45 4 0.0984 0.5272 0.7761 1.0
Cl Cl46 4 0.1687 0.6340 0.4245 1.0
Cl Cl47 4 0.1771 0.1949 0.8003 1.0
Cl Cl48 4 0.1922 0.0389 0.4637 1.0
Cl Cl49 4 0.2425 0.6885 0.8057 1.0
Cl Cl50 4 0.2599 0.7406 0.5638 1.0
Cl Cl51 4 0.3015 0.0097 0.7699 1.0
Cl Cl52 4 0.3201 0.2275 0.1242 1.0
Cl Cl53 4 0.3348 0.6137 0.7561 1.0
Cl Cl54 4 0.4064 0.5389 0.1805 1.0
Cl Cl55 4 0.4451 0.1401 0.2087 1.0
]
|
[0.106,0.249,0.305,0.815,0.165,0.446,0.763,0.203,0.575,0.86,0.439,0.333,0.903,0.439,0.621,0.178,0.612,0.745,0.971,0.474,1.0,0.413,0.351,0.332,0.318,0.267,0.266,0.246,0.238,0.234,0.212,0.211,0.196,0.191,0.186,0.183,0.177,0.176,0.169,0.168]
|
COD
|
2205405
|
C24H23ClO4
|
data_[H46C48Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6817]
_cell_length_b [10.6398]
_cell_length_c [13.4992]
_cell_angle_alpha [108.5290]
_cell_angle_beta [92.7120]
_cell_angle_gamma [97.1090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C24ClO4]
_chemical_formula_sum '[H46 C48 Cl2 O8]'
_cell_volume [1033.6677]
_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 0.0853 0.0510 0.1077 1.0
H H1 2 0.0872 0.1871 0.6379 1.0
H H2 2 0.0915 0.3463 0.3099 1.0
H H3 2 0.1043 0.6689 0.5915 1.0
H H4 2 0.1043 0.8162 0.3201 1.0
H H5 2 0.1383 0.1326 0.9502 1.0
H H6 2 0.1493 0.7152 0.0678 1.0
H H7 2 0.1513 0.4024 0.1549 1.0
H H8 2 0.1548 0.7210 0.9510 1.0
H H9 2 0.2126 0.0450 0.3381 1.0
H H10 2 0.2631 0.8394 0.0471 1.0
H H11 2 0.2928 0.4483 0.4651 1.0
H H12 2 0.2990 0.7421 0.5888 1.0
H H13 2 0.3489 0.6139 0.2835 1.0
H H14 2 0.3523 0.4285 0.0363 1.0
H H15 2 0.3609 0.0271 0.4859 1.0
H H16 2 0.3670 0.8322 0.8888 1.0
H H17 2 0.3678 0.1521 0.8457 1.0
H H18 2 0.3784 0.7033 0.2085 1.0
H H19 2 0.3793 0.9815 0.6877 1.0
H H20 2 0.4306 0.1439 0.2300 1.0
H H21 2 0.4456 0.4326 0.6135 1.0
H H22 2 0.4642 0.3674 0.7616 1.0
C C23 2 0.0050 0.7574 0.3341 1.0
C C24 2 0.0088 0.9549 0.8501 1.0
C C25 2 0.0111 0.8531 0.7549 1.0
C C26 2 0.0685 0.6985 0.4151 1.0
C C27 2 0.1418 0.0650 0.8847 1.0
C C28 2 0.1428 0.2608 0.2874 1.0
C C29 2 0.1543 0.8625 0.6949 1.0
C C30 2 0.1739 0.7548 0.5939 1.0
C C31 2 0.2232 0.7427 0.0190 1.0
C C32 2 0.2379 0.2489 0.3852 1.0
C C33 2 0.2499 0.3554 0.1471 1.0
C C34 2 0.2599 0.1241 0.3938 1.0
C C35 2 0.2715 0.2722 0.2069 1.0
C C36 2 0.2788 0.0760 0.8235 1.0
C C37 2 0.2847 0.9746 0.7294 1.0
C C38 2 0.3076 0.3625 0.4687 1.0
C C39 2 0.3488 0.1130 0.4816 1.0
C C40 2 0.3694 0.3712 0.0762 1.0
C C41 2 0.3987 0.3537 0.5575 1.0
C C42 2 0.4148 0.2028 0.1913 1.0
C C43 2 0.4207 0.2283 0.5636 1.0
C C44 2 0.4341 0.6764 0.2640 1.0
C C45 2 0.4638 0.7833 0.8795 1.0
C C46 2 0.4860 0.6973 0.9360 1.0
Cl Cl47 2 0.0817 0.3690 0.7848 1.0
O O48 2 0.0826 0.5830 0.4000 1.0
O O49 2 0.1104 0.7963 0.5068 1.0
O O50 2 0.3716 0.6735 0.0057 1.0
O O51 2 0.4911 0.7923 0.3536 1.0
]
|
[0.303,0.278,0.197,0.215,0.261,0.322,0.287,0.312,0.187,0.407,0.338,0.208,0.422,0.534,0.331,0.251,0.326,0.524,0.626,0.207,1.0,0.78,0.7,0.605,0.566,0.421,0.407,0.373,0.35,0.343,0.34,0.301,0.297,0.293,0.263,0.258,0.239,0.232,0.222,0.209]
|
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