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
|
4519454
|
C12H14I2N2
|
data_[H28C24I4N4]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1060]
_cell_length_b [8.1616]
_cell_length_c [14.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6IN]
_chemical_formula_sum '[H28 C24 I4 N4]'
_cell_volume [704.3659]
_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 0.1017 0.0281 0.6566 1.0
H H1 4 0.1740 0.1021 0.3797 1.0
H H2 4 0.2364 0.7173 0.3570 1.0
H H3 4 0.2463 0.6472 0.4626 1.0
H H4 4 0.3779 0.5566 0.3859 1.0
H H5 4 0.4122 0.1883 0.6959 1.0
H H6 4 0.4912 0.2477 0.9248 1.0
C C7 4 0.1012 0.0484 0.5137 1.0
C C8 4 0.1775 0.0749 0.6081 1.0
C C9 4 0.2214 0.1174 0.4449 1.0
C C10 4 0.3299 0.6632 0.4081 1.0
C C11 4 0.3629 0.1688 0.6312 1.0
C C12 4 0.4084 0.2077 0.4718 1.0
I I13 4 0.1696 0.5774 0.6761 1.0
N N14 4 0.4744 0.2330 0.5637 1.0
]
|
[0.225,0.305,0.242,0.309,0.339,0.497,0.252,0.363,0.476,0.457,0.208,0.528,0.421,0.465,0.424,0.279,0.601,0.392,0.236,0.372,1.0,0.84,0.775,0.701,0.655,0.614,0.546,0.526,0.512,0.5,0.495,0.482,0.475,0.446,0.436,0.433,0.43,0.427,0.42,0.411]
|
COD
|
2212242
|
C32H38CoF2N6O8
|
data_[Co2H68C64N12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8530]
_cell_length_b [21.5870]
_cell_length_c [13.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH34C32N6(O4F)2]
_chemical_formula_sum '[Co2 H68 C64 N12 O16 F4]'
_cell_volume [1654.7467]
_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
[
Co Co0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0039 0.6951 0.5337 1.0
H H2 4 0.0261 0.6118 0.7637 1.0
H H3 4 0.0506 0.6546 0.3860 1.0
H H4 4 0.1296 0.6387 0.5938 1.0
H H5 4 0.1320 0.0455 0.8890 1.0
H H6 4 0.1629 0.1016 0.0335 1.0
H H7 4 0.1638 0.1519 0.6961 1.0
H H8 4 0.2579 0.6872 0.9788 1.0
H H9 4 0.2602 0.0892 0.3391 1.0
H H10 4 0.2692 0.1690 0.4466 1.0
H H11 4 0.2812 0.7409 0.6165 1.0
H H12 4 0.3232 0.0574 0.7651 1.0
H H13 4 0.3477 0.1419 0.9908 1.0
H H14 4 0.3997 0.6287 0.9561 1.0
H H15 4 0.4032 0.2296 0.4272 1.0
H H16 4 0.4500 0.1139 0.8236 1.0
H H17 4 0.4534 0.6934 0.9117 1.0
C C18 4 0.0117 0.2279 0.2045 1.0
C C19 4 0.0156 0.1612 0.9205 1.0
C C20 4 0.0519 0.7376 0.7134 1.0
C C21 4 0.0973 0.6750 0.3312 1.0
C C22 4 0.1160 0.1349 0.7569 1.0
C C23 4 0.2069 0.1180 0.9715 1.0
C C24 4 0.2319 0.7377 0.1699 1.0
C C25 4 0.2695 0.0174 0.1897 1.0
C C26 4 0.2793 0.6504 0.2870 1.0
C C27 4 0.3044 0.0915 0.8106 1.0
C C28 4 0.3428 0.6819 0.2032 1.0
C C29 4 0.3753 0.1048 0.3056 1.0
C C30 4 0.3966 0.5944 0.3296 1.0
C C31 4 0.4073 0.6724 0.9689 1.0
C C32 4 0.4187 0.1852 0.4367 1.0
C C33 4 0.4213 0.0728 0.2218 1.0
N N34 4 0.0740 0.1857 0.8259 1.0
N N35 4 0.2557 0.0663 0.9070 1.0
N N36 4 0.4829 0.1572 0.3433 1.0
O O37 4 0.0997 0.5341 0.0898 0.5
O O38 4 0.1413 0.5009 0.7492 1.0
O O39 4 0.2727 0.5067 0.6030 1.0
O O40 4 0.3365 0.5702 0.4073 1.0
O O41 4 0.4130 0.5156 0.9543 0.5
F F42 4 0.1962 0.2469 0.1622 1.0
]
|
[0.31,0.385,0.998,0.688,0.193,0.769,0.64,0.467,0.213,0.246,0.176,0.356,0.688,0.617,0.582,0.654,0.463,0.529,0.812,0.373,1.0,0.829,0.387,0.379,0.261,0.247,0.243,0.238,0.224,0.211,0.168,0.166,0.163,0.158,0.152,0.148,0.148,0.147,0.146,0.143]
|
COD
|
2237753
|
C36H30N4O3
|
data_[H60C72N8O6]
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 [11.1927]
_cell_length_b [11.4535]
_cell_length_c [12.1206]
_cell_angle_alpha [87.6370]
_cell_angle_beta [86.0480]
_cell_angle_gamma [70.5640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H30C36N4O3]
_chemical_formula_sum '[H60 C72 N8 O6]'
_cell_volume [1461.5012]
_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 0.0093 0.3699 0.5591 1.0
H H1 2 0.0317 0.0338 0.1439 1.0
H H2 2 0.0355 0.8535 0.5476 1.0
H H3 2 0.0470 0.1204 0.8996 1.0
H H4 2 0.0803 0.4767 0.0840 1.0
H H5 2 0.0964 0.0642 0.5965 1.0
H H6 2 0.1076 0.6834 0.8273 1.0
H H7 2 0.1084 0.3685 0.8705 1.0
H H8 2 0.1353 0.7020 0.7007 1.0
H H9 2 0.1557 0.2961 0.6930 1.0
H H10 2 0.1979 0.6682 0.9964 1.0
H H11 2 0.2018 0.7759 0.1484 1.0
H H12 2 0.2272 0.8468 0.0407 1.0
H H13 2 0.2569 0.0980 0.8591 1.0
H H14 2 0.3072 0.0415 0.5794 1.0
H H15 2 0.3094 0.0299 0.0946 1.0
H H16 2 0.3114 0.7338 0.3525 1.0
H H17 2 0.3132 0.7659 0.7344 1.0
H H18 2 0.3306 0.4882 0.6994 1.0
H H19 2 0.3364 0.6647 0.9595 1.0
H H20 2 0.3403 0.7718 0.1123 1.0
H H21 2 0.3479 0.2227 0.0201 1.0
H H22 2 0.3496 0.7730 0.5283 1.0
H H23 2 0.3645 0.9761 0.2084 1.0
H H24 2 0.3901 0.9210 0.7763 1.0
H H25 2 0.3939 0.1070 0.4190 1.0
H H26 2 0.4544 0.3451 0.1601 1.0
H H27 2 0.4566 0.9782 0.1055 1.0
H H28 2 0.4724 0.6048 0.2383 1.0
H H29 2 0.4903 0.1840 0.0526 1.0
C C30 2 0.0086 0.5993 0.3696 1.0
C C31 2 0.0499 0.1396 0.4459 1.0
C C32 2 0.0502 0.4011 0.8168 1.0
C C33 2 0.0535 0.9563 0.8402 1.0
C C34 2 0.0629 0.5065 0.1556 1.0
C C35 2 0.0781 0.3564 0.7106 1.0
C C36 2 0.0878 0.7429 0.7663 1.0
C C37 2 0.1006 0.0489 0.8659 1.0
C C38 2 0.1029 0.1784 0.3511 1.0
C C39 2 0.1226 0.5084 0.3419 1.0
C C40 2 0.1297 0.0897 0.5311 1.0
C C41 2 0.1330 0.8492 0.7908 1.0
C C42 2 0.1344 0.2344 0.1714 1.0
C C43 2 0.1503 0.4586 0.2358 1.0
C C44 2 0.2258 0.0355 0.8420 1.0
C C45 2 0.2300 0.1696 0.3414 1.0
C C46 2 0.2331 0.4532 0.4072 1.0
C C47 2 0.2559 0.0769 0.5214 1.0
C C48 2 0.2585 0.2196 0.2294 1.0
C C49 2 0.2588 0.8374 0.7676 1.0
C C50 2 0.2604 0.7740 0.0863 1.0
C C51 2 0.2771 0.3524 0.2301 1.0
C C52 2 0.2783 0.6663 0.0231 1.0
C C53 2 0.3051 0.9301 0.7928 1.0
C C54 2 0.3080 0.1163 0.4259 1.0
C C55 2 0.3294 0.3676 0.3396 1.0
C C56 2 0.3370 0.4497 0.0471 1.0
C C57 2 0.3677 0.4179 0.5440 1.0
C C58 2 0.3756 0.3443 0.1299 1.0
C C59 2 0.3765 0.0216 0.1427 1.0
C C60 2 0.3919 0.6970 0.3787 1.0
C C61 2 0.3943 0.4369 0.6529 1.0
C C62 2 0.4025 0.2180 0.0801 1.0
C C63 2 0.4142 0.7198 0.4838 1.0
C C64 2 0.4649 0.3373 0.4754 1.0
C C65 2 0.4888 0.6186 0.3100 1.0
N N66 2 0.0462 0.2233 0.2510 1.0
N N67 2 0.2488 0.4797 0.5080 1.0
N N68 2 0.3749 0.1439 0.1726 1.0
N N69 2 0.4440 0.3124 0.3690 1.0
O O70 2 0.1165 0.2535 0.0736 1.0
O O71 2 0.3144 0.4412 0.9530 1.0
O O72 2 0.3296 0.5557 0.0921 1.0
]
|
[0.268,0.293,0.259,0.278,0.263,0.123,0.234,0.15,0.173,0.191,0.257,0.121,0.198,0.246,0.281,0.272,0.277,0.201,0.127,0.189,1.0,0.933,0.712,0.71,0.691,0.63,0.625,0.548,0.5,0.45,0.423,0.407,0.376,0.375,0.361,0.359,0.354,0.336,0.334,0.328]
|
COD
|
2217132
|
C13H30N10NiPt
|
data_[Ni4H120Pt4C52N40]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8206]
_cell_length_b [13.6940]
_cell_length_c [16.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiH30PtC13N10]
_chemical_formula_sum '[Ni4 H120 Pt4 C52 N40]'
_cell_volume [2186.8329]
_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 0.2315 0.2500 0.4703 1.0
H H1 8 0.0055 0.6762 0.5617 0.5
H H2 8 0.0102 0.7389 0.2316 0.5
H H3 8 0.0234 0.1428 0.5071 0.5
H H4 8 0.0254 0.7020 0.0128 0.5
H H5 8 0.0356 0.6371 0.1903 0.5
H H6 8 0.0531 0.0358 0.3630 0.5
H H7 8 0.0536 0.1033 0.3628 0.5
H H8 8 0.0575 0.1976 0.3590 0.5
H H9 8 0.0643 0.6830 0.1082 0.5
H H10 8 0.0802 0.0029 0.4069 0.5
H H11 8 0.0802 0.6458 0.9030 0.5
H H12 8 0.0867 0.2023 0.8385 0.5
H H13 8 0.0895 0.1916 0.5956 0.5
H H14 8 0.0997 0.0003 0.8078 0.5
H H15 8 0.1074 0.0369 0.4542 0.5
H H16 8 0.1165 0.6317 0.0517 0.5
H H17 8 0.1296 0.6725 0.8529 0.5
H H18 8 0.1328 0.5888 0.9719 0.5
H H19 8 0.1445 0.0879 0.5328 0.5
H H20 8 0.1546 0.0342 0.2636 0.5
H H21 8 0.1844 0.5379 0.9095 0.5
H H22 8 0.1867 0.5576 0.3179 0.5
H H23 8 0.1959 0.0714 0.8562 0.5
H H24 8 0.1971 0.0079 0.7668 0.5
H H25 8 0.2054 0.1248 0.5890 0.5
H H26 8 0.2236 0.1841 0.6547 0.5
H H27 8 0.2346 0.1892 0.3205 0.5
H H28 8 0.2449 0.1179 0.3263 0.5
H H29 8 0.2449 0.7202 0.2056 0.5
H H30 8 0.2463 0.0224 0.7745 0.5
Pt Pt31 4 0.2044 0.2500 0.0742 1.0
C C32 8 0.0055 0.7029 0.1810 0.5
C C33 8 0.1124 0.0695 0.4013 1.0
C C34 8 0.1920 0.0133 0.8231 0.5
C C35 8 0.2044 0.1040 0.0754 1.0
C C36 8 0.2210 0.0035 0.2980 0.5
C C37 8 0.2463 0.5697 0.8706 1.0
C C38 4 0.0947 0.7500 0.1186 1.0
C C39 4 0.1023 0.2500 0.1776 1.0
C C40 4 0.1933 0.7500 0.4682 1.0
C C41 4 0.2404 0.7500 0.1515 1.0
N N42 8 0.0722 0.1717 0.4091 0.5
N N43 8 0.1037 0.6956 0.0412 0.5
N N44 8 0.1087 0.1257 0.4930 0.5
N N45 8 0.1566 0.6265 0.9289 0.5
N N46 8 0.1798 0.1879 0.5867 0.5
N N47 8 0.2032 0.0220 0.0777 1.0
N N48 8 0.2189 0.6652 0.8637 0.5
N N49 4 0.0397 0.2500 0.2376 1.0
N N50 4 0.1300 0.7500 0.4084 1.0
]
|
[0.438,0.354,0.594,0.281,0.486,0.188,0.408,0.235,0.458,0.276,0.313,0.367,0.247,0.449,0.632,0.272,0.375,0.263,0.213,0.479,1.0,0.732,0.684,0.609,0.55,0.496,0.495,0.49,0.485,0.482,0.469,0.446,0.443,0.438,0.437,0.401,0.396,0.391,0.39,0.368]
|
COD
|
2217828
|
C24H22Cl2
|
data_[H88C96Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3389]
_cell_length_b [21.2224]
_cell_length_c [11.6074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12Cl]
_chemical_formula_sum '[H88 C96 Cl8]'
_cell_volume [1995.4634]
_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 0.0014 0.6645 0.2427 1.0
H H1 4 0.0239 0.1400 0.9321 1.0
H H2 4 0.0772 0.0472 0.1391 1.0
H H3 4 0.0986 0.0079 0.3989 1.0
H H4 4 0.1261 0.7495 0.3504 1.0
H H5 4 0.1333 0.0281 0.7964 1.0
H H6 4 0.1415 0.5704 0.0497 1.0
H H7 4 0.1486 0.2256 0.0403 1.0
H H8 4 0.1756 0.0497 0.6779 1.0
H H9 4 0.1803 0.0985 0.7801 1.0
H H10 4 0.1898 0.0382 0.0497 1.0
H H11 4 0.2404 0.0863 0.1545 1.0
H H12 4 0.2710 0.6576 0.0257 1.0
H H13 4 0.3066 0.5323 0.0628 1.0
H H14 4 0.3160 0.5266 0.4625 1.0
H H15 4 0.3636 0.6719 0.8485 1.0
H H16 4 0.3752 0.5809 0.3064 1.0
H H17 4 0.3837 0.0179 0.3856 1.0
H H18 4 0.4361 0.6196 0.0386 1.0
H H19 4 0.4683 0.2271 0.9798 1.0
H H20 4 0.4802 0.0750 0.6432 1.0
H H21 4 0.4806 0.6709 0.6773 1.0
C C22 4 0.0060 0.2042 0.2920 1.0
C C23 4 0.0210 0.1791 0.8956 1.0
C C24 4 0.0533 0.5772 0.8103 1.0
C C25 4 0.0580 0.6851 0.7231 1.0
C C26 4 0.0680 0.7447 0.7722 1.0
C C27 4 0.0901 0.2124 0.4069 1.0
C C28 4 0.0954 0.2302 0.9607 1.0
C C29 4 0.1250 0.0620 0.7406 1.0
C C30 4 0.1314 0.6305 0.7954 1.0
C C31 4 0.1614 0.5301 0.8904 1.0
C C32 4 0.1891 0.0464 0.1309 1.0
C C33 4 0.2308 0.5610 0.0120 1.0
C C34 4 0.2823 0.5045 0.7080 1.0
C C35 4 0.3104 0.5138 0.8391 1.0
C C36 4 0.3120 0.6320 0.8620 1.0
C C37 4 0.3215 0.6222 0.9951 1.0
C C38 4 0.3593 0.5585 0.6903 1.0
C C39 4 0.3610 0.5668 0.4752 1.0
C C40 4 0.3915 0.5922 0.5883 1.0
C C41 4 0.3953 0.5993 0.3812 1.0
C C42 4 0.4011 0.5760 0.8204 1.0
C C43 4 0.4574 0.6526 0.6024 1.0
C C44 4 0.4596 0.6590 0.3992 1.0
C C45 4 0.4898 0.6864 0.5088 1.0
Cl Cl46 4 0.1919 0.1490 0.4876 1.0
Cl Cl47 4 0.4901 0.1993 0.2179 1.0
]
|
[0.334,0.172,0.318,0.261,0.256,0.278,0.382,0.161,0.403,0.316,0.356,0.404,0.282,0.153,0.234,0.281,0.573,0.373,0.205,0.278,1.0,0.842,0.678,0.6,0.503,0.474,0.471,0.462,0.403,0.379,0.341,0.309,0.308,0.252,0.245,0.235,0.235,0.233,0.229,0.226]
|
COD
|
2234705
|
C17H22N4O3
|
data_[H88C68N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8310]
_cell_length_b [8.9904]
_cell_length_c [15.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C17N4O3]
_chemical_formula_sum '[H88 C68 N16 O12]'
_cell_volume [1717.0571]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0066 0.6515 0.9731 1.0
H H1 4 0.0182 0.6664 0.6847 1.0
H H2 4 0.0350 0.6683 0.2205 1.0
H H3 4 0.0486 0.6067 0.8558 1.0
H H4 4 0.0557 0.7216 0.3738 1.0
H H5 4 0.0610 0.1114 0.0567 1.0
H H6 4 0.0757 0.2156 0.3731 1.0
H H7 4 0.1014 0.0925 0.6180 1.0
H H8 4 0.1481 0.2164 0.0515 1.0
H H9 4 0.1981 0.5586 0.5642 1.0
H H10 4 0.2396 0.6899 0.0919 1.0
H H11 4 0.2707 0.5179 0.8402 1.0
H H12 4 0.3004 0.5879 0.2414 1.0
H H13 4 0.3042 0.0577 0.5089 1.0
H H14 4 0.3138 0.7338 0.3641 1.0
H H15 4 0.3930 0.0180 0.9730 1.0
H H16 4 0.3991 0.1301 0.2268 1.0
H H17 4 0.4009 0.2312 0.0933 1.0
H H18 4 0.4120 0.5360 0.0741 1.0
H H19 4 0.4134 0.0860 0.5046 1.0
H H20 4 0.4987 0.6673 0.8377 1.0
H H21 4 0.4991 0.2344 0.2966 1.0
C C22 4 0.0044 0.6949 0.8481 1.0
C C23 4 0.0186 0.2468 0.3098 1.0
C C24 4 0.0504 0.1761 0.5926 1.0
C C25 4 0.1134 0.1918 0.0895 1.0
C C26 4 0.1825 0.1940 0.7956 1.0
C C27 4 0.2206 0.5994 0.6248 1.0
C C28 4 0.2286 0.5115 0.6993 1.0
C C29 4 0.2372 0.0927 0.8774 1.0
C C30 4 0.2445 0.2386 0.2632 1.0
C C31 4 0.2466 0.7499 0.1421 1.0
C C32 4 0.2643 0.5758 0.7894 1.0
C C33 4 0.2821 0.6883 0.2308 1.0
C C34 4 0.2902 0.7244 0.8036 1.0
C C35 4 0.3844 0.0601 0.5461 1.0
C C36 4 0.4166 0.1445 0.8860 1.0
C C37 4 0.4188 0.2294 0.2540 1.0
C C38 4 0.4203 0.1714 0.6235 1.0
N N39 4 0.0687 0.2189 0.7518 1.0
N N40 4 0.1996 0.1401 0.1845 1.0
N N41 4 0.3528 0.0844 0.9205 1.0
N N42 4 0.3614 0.2347 0.8063 1.0
O O43 4 0.1901 0.0204 0.9111 1.0
O O44 4 0.3828 0.1625 0.6790 1.0
O O45 4 0.4819 0.6200 0.5742 1.0
]
|
[0.142,0.154,0.421,0.248,0.382,0.194,0.219,0.272,0.31,0.165,0.469,0.683,0.486,0.438,0.217,0.354,0.252,0.866,0.338,0.339,1.0,0.694,0.639,0.586,0.413,0.362,0.33,0.293,0.288,0.283,0.257,0.25,0.233,0.202,0.193,0.187,0.18,0.177,0.164,0.156]
|
COD
|
2221465
|
C20H24N3O2P
|
data_[P2H48C40N6O4]
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 [P-1]
_cell_length_a [9.1046]
_cell_length_b [10.7595]
_cell_length_c [12.0200]
_cell_angle_alpha [109.1310]
_cell_angle_beta [94.2450]
_cell_angle_gamma [114.0280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH24C20N3O2]
_chemical_formula_sum '[P2 H48 C40 N6 O4]'
_cell_volume [986.2569]
_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 0.3285 0.4668 0.2405 1.0
H H1 2 0.0150 0.8672 0.5059 1.0
H H2 2 0.0446 0.1908 0.1324 1.0
H H3 2 0.0555 0.4027 0.8514 1.0
H H4 2 0.0879 0.2929 0.3632 1.0
H H5 2 0.1265 0.2969 0.5458 1.0
H H6 2 0.1414 0.0555 0.3825 1.0
H H7 2 0.1503 0.6668 0.5884 1.0
H H8 2 0.1568 0.8232 0.1822 1.0
H H9 2 0.1627 0.9919 0.7979 1.0
H H10 2 0.1702 0.1412 0.8490 1.0
H H11 2 0.2077 0.0164 0.0005 1.0
H H12 2 0.2224 0.7528 0.8069 1.0
H H13 2 0.2354 0.5926 0.5114 1.0
H H14 2 0.2426 0.1447 0.5180 1.0
H H15 2 0.2642 0.5277 0.0288 1.0
H H16 2 0.2800 0.2189 0.4239 1.0
H H17 2 0.2811 0.0214 0.1178 1.0
H H18 2 0.2857 0.7189 0.3553 1.0
H H19 2 0.3543 0.9473 0.6889 1.0
H H20 2 0.3830 0.7792 0.9772 1.0
H H21 2 0.3852 0.3525 0.8251 1.0
H H22 2 0.4176 0.9657 0.3844 1.0
H H23 2 0.4243 0.3095 0.0387 1.0
H H24 2 0.4461 0.5472 0.6004 1.0
C C25 2 0.0464 0.2340 0.0766 1.0
C C26 2 0.0530 0.3608 0.9082 1.0
C C27 2 0.0726 0.7741 0.1117 1.0
C C28 2 0.0756 0.2038 0.4755 1.0
C C29 2 0.0779 0.8404 0.0291 1.0
C C30 2 0.1745 0.3739 0.0993 1.0
C C31 2 0.1779 0.4355 0.0146 1.0
C C32 2 0.1946 0.1515 0.4477 1.0
C C33 2 0.2993 0.7163 0.7990 1.0
C C34 2 0.3151 0.6461 0.6835 1.0
C C35 2 0.3441 0.1393 0.7654 1.0
C C36 2 0.3784 0.7539 0.3248 1.0
C C37 2 0.3956 0.7321 0.9011 1.0
C C38 2 0.4066 0.0470 0.7017 1.0
C C39 2 0.4249 0.2884 0.7828 1.0
C C40 2 0.4321 0.5936 0.6762 1.0
C C41 2 0.4373 0.6580 0.2618 1.0
C C42 2 0.4574 0.9015 0.3424 1.0
C C43 2 0.4720 0.3909 0.2210 1.0
C C44 2 0.4895 0.3209 0.1081 1.0
N N45 2 0.2044 0.9761 0.0519 1.0
N N46 2 0.2091 0.0840 0.8095 1.0
N N47 2 0.2220 0.6336 0.5818 1.0
O O48 2 0.0137 0.2243 0.3724 1.0
O O49 2 0.2533 0.4519 0.3452 1.0
]
|
[0.273,0.268,0.24,0.191,0.283,0.242,0.212,0.2,0.241,0.403,0.376,0.428,0.36,0.267,0.523,0.41,0.142,0.217,0.37,0.343,1.0,0.784,0.668,0.628,0.552,0.548,0.46,0.426,0.389,0.325,0.323,0.307,0.276,0.267,0.218,0.214,0.21,0.209,0.199,0.193]
|
COD
|
2202020
|
C42H40Cl12N6O16Pr2
|
data_[Pr2H40C42N6Cl12O16]
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
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 [10.3510]
_cell_length_b [12.4750]
_cell_length_c [13.4240]
_cell_angle_alpha [113.8900]
_cell_angle_beta [102.1800]
_cell_angle_gamma [102.7860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrH20C21N3(Cl3O4)2]
_chemical_formula_sum '[Pr2 H40 C42 N6 Cl12 O16]'
_cell_volume [1455.1243]
_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
[
Pr Pr0 2 0.1294 0.6680 0.0270 1.0
H H1 2 0.0050 0.1620 0.0290 1.0
H H2 2 0.0960 0.2870 0.1250 1.0
H H3 2 0.1246 0.6863 0.7764 1.0
H H4 2 0.1754 0.2582 0.8991 1.0
H H5 2 0.1930 0.0083 0.8769 1.0
H H6 2 0.2247 0.0007 0.6914 1.0
H H7 2 0.2561 0.7356 0.6713 1.0
H H8 2 0.2578 0.3109 0.8340 1.0
H H9 2 0.2881 0.0664 0.0634 1.0
H H10 2 0.3113 0.4264 0.6014 1.0
H H11 2 0.3362 0.3375 0.9595 1.0
H H12 2 0.3643 0.3867 0.7158 1.0
H H13 2 0.3698 0.0552 0.6010 1.0
H H14 2 0.3828 0.5657 0.6322 1.0
H H15 2 0.3847 0.3715 0.2952 1.0
H H16 2 0.3943 0.8327 0.2969 1.0
H H17 2 0.4280 0.4606 0.5508 1.0
H H18 2 0.4684 0.5007 0.8333 1.0
H H19 2 0.4781 0.6026 0.2404 1.0
H H20 2 0.4949 0.8347 0.7571 1.0
C C21 2 0.1031 0.5810 0.2397 1.0
C C22 2 0.1151 0.9631 0.1928 1.0
C C23 2 0.1444 0.6318 0.3737 1.0
C C24 2 0.1561 0.0641 0.3206 1.0
C C25 2 0.2139 0.4431 0.9570 1.0
C C26 2 0.2213 0.7272 0.8121 1.0
C C27 2 0.2490 0.3271 0.9080 1.0
C C28 2 0.2890 0.0523 0.9140 1.0
C C29 2 0.2999 0.7564 0.7479 1.0
C C30 2 0.3197 0.0466 0.7328 1.0
C C31 2 0.3458 0.0861 0.0243 1.0
C C32 2 0.3728 0.0822 0.8503 1.0
C C33 2 0.3834 0.4173 0.2552 1.0
C C34 2 0.3980 0.4880 0.6169 1.0
C C35 2 0.4053 0.0784 0.6792 1.0
C C36 2 0.4199 0.8152 0.9723 1.0
C C37 2 0.4413 0.8156 0.7992 1.0
C C38 2 0.4523 0.8537 0.2585 1.0
C C39 2 0.4600 0.4440 0.7560 1.0
C C40 2 0.4816 0.8495 0.0918 1.0
C C41 2 0.4939 0.1524 0.0865 1.0
N N42 2 0.2786 0.7552 0.9215 1.0
N N43 2 0.3960 0.8176 0.1469 1.0
N N44 2 0.4907 0.5029 0.7038 1.0
Cl Cl45 2 0.0356 0.7135 0.4215 1.0
Cl Cl46 2 0.0783 0.0018 0.3982 1.0
Cl Cl47 2 0.1017 0.1917 0.3322 1.0
Cl Cl48 2 0.1202 0.5110 0.4112 1.0
Cl Cl49 2 0.3201 0.7303 0.4480 1.0
Cl Cl50 2 0.3411 0.1179 0.3864 1.0
O O51 2 0.0020 0.4816 0.1826 1.0
O O52 2 0.0148 0.2409 0.0675 1.0
O O53 2 0.0645 0.9912 0.1196 1.0
O O54 2 0.0981 0.4342 0.9761 1.0
O O55 2 0.1384 0.8664 0.1796 1.0
O O56 2 0.1723 0.6475 0.2084 1.0
O O57 2 0.2843 0.3825 0.1992 1.0
O O58 2 0.2932 0.5459 0.9769 1.0
]
|
[0.26,0.337,0.352,0.247,0.342,0.284,0.228,0.396,0.112,0.497,0.49,0.391,0.323,0.433,0.416,0.452,0.375,0.415,0.235,0.136,1.0,0.586,0.558,0.545,0.529,0.519,0.481,0.469,0.454,0.425,0.392,0.385,0.376,0.371,0.367,0.355,0.348,0.348,0.347,0.346]
|
COD
|
1544028
|
C20H19N3O4
|
data_[H152C160N24O32]
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 [8.9453]
_cell_length_b [24.8813]
_cell_length_c [17.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20N3O4]
_chemical_formula_sum '[H152 C160 N24 O32]'
_cell_volume [3752.0102]
_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 0.0063 0.1527 0.9594 1.0
H H1 4 0.0117 0.0717 0.3833 1.0
H H2 4 0.0306 0.2054 0.1764 1.0
H H3 4 0.0947 0.1366 0.7157 1.0
H H4 4 0.1076 0.2109 0.0638 1.0
H H5 4 0.1210 0.5585 0.5750 1.0
H H6 4 0.1327 0.5105 0.0718 1.0
H H7 4 0.1372 0.6391 0.3099 1.0
H H8 4 0.1392 0.0787 0.6117 1.0
H H9 4 0.1462 0.5426 0.7576 1.0
H H10 4 0.1479 0.0456 0.2972 1.0
H H11 4 0.1490 0.1754 0.8316 1.0
H H12 4 0.1759 0.6462 0.9469 1.0
H H13 4 0.1844 0.1346 0.5150 1.0
H H14 4 0.1849 0.0275 0.0826 1.0
H H15 4 0.1988 0.1974 0.5177 1.0
H H16 4 0.2086 0.6883 0.1829 1.0
H H17 4 0.2128 0.2474 0.9167 1.0
H H18 4 0.2392 0.5788 0.4135 1.0
H H19 4 0.2457 0.1036 0.1598 1.0
H H20 4 0.2612 0.1645 0.4571 1.0
H H21 4 0.2690 0.7418 0.7716 1.0
H H22 4 0.2991 0.6100 0.0696 1.0
H H23 4 0.3085 0.1527 0.2837 1.0
H H24 4 0.3296 0.6588 0.7986 1.0
H H25 4 0.3486 0.5372 0.2202 1.0
H H26 4 0.3531 0.7360 0.0573 1.0
H H27 4 0.3549 0.6794 0.6131 1.0
H H28 4 0.3690 0.1793 0.2172 1.0
H H29 4 0.3792 0.0448 0.5178 1.0
H H30 4 0.4117 0.0400 0.7936 1.0
H H31 4 0.4148 0.1226 0.0341 1.0
H H32 4 0.4163 0.2080 0.0878 1.0
H H33 4 0.4472 0.0738 0.9162 1.0
H H34 4 0.4489 0.1930 0.3065 1.0
H H35 4 0.4605 0.7226 0.9552 1.0
H H36 4 0.4796 0.0595 0.4131 1.0
H H37 4 0.4987 0.5812 0.8578 1.0
C C38 4 0.0069 0.5694 0.8212 1.0
C C39 4 0.0075 0.2139 0.3765 1.0
C C40 4 0.0083 0.6811 0.3647 1.0
C C41 4 0.0090 0.0360 0.3672 1.0
C C42 4 0.0246 0.6501 0.4945 1.0
C C43 4 0.0359 0.1848 0.0680 1.0
C C44 4 0.0680 0.6999 0.7284 1.0
C C45 4 0.0760 0.0003 0.6060 1.0
C C46 4 0.0769 0.2028 0.8284 1.0
C C47 4 0.0793 0.0538 0.6294 1.0
C C48 4 0.0905 0.5323 0.7925 1.0
C C49 4 0.0910 0.0203 0.3162 1.0
C C50 4 0.1089 0.6541 0.7821 1.0
C C51 4 0.1094 0.6420 0.3568 1.0
C C52 4 0.1150 0.2457 0.8799 1.0
C C53 4 0.1307 0.6118 0.4883 1.0
C C54 4 0.1368 0.7157 0.1804 1.0
C C55 4 0.1718 0.6060 0.4190 1.0
C C56 4 0.1734 0.7422 0.7328 1.0
C C57 4 0.1814 0.1665 0.4837 1.0
C C58 4 0.2659 0.6258 0.9537 1.0
C C59 4 0.2786 0.0291 0.1227 1.0
C C60 4 0.3153 0.0749 0.1686 1.0
C C61 4 0.3256 0.6173 0.8904 1.0
C C62 4 0.3395 0.6041 0.0271 1.0
C C63 4 0.3435 0.5626 0.5845 1.0
C C64 4 0.3795 0.5147 0.6353 1.0
C C65 4 0.3985 0.7353 0.5383 1.0
C C66 4 0.3986 0.6847 0.5716 1.0
C C67 4 0.3992 0.1652 0.2702 1.0
C C68 4 0.4433 0.5350 0.2596 1.0
C C69 4 0.4552 0.0781 0.2275 1.0
C C70 4 0.4580 0.5871 0.9002 1.0
C C71 4 0.4637 0.1509 0.0161 1.0
C C72 4 0.4643 0.7435 0.4782 1.0
C C73 4 0.4645 0.2021 0.0482 1.0
C C74 4 0.4648 0.6423 0.5420 1.0
C C75 4 0.4690 0.0653 0.5251 1.0
C C76 4 0.4711 0.5741 0.0374 1.0
C C77 4 0.4803 0.0111 0.8040 1.0
N N78 4 0.0030 0.1241 0.7041 1.0
N N79 4 0.1704 0.0413 0.9110 1.0
N N80 4 0.1949 0.5770 0.5545 1.0
N N81 4 0.2591 0.6431 0.8161 1.0
N N82 4 0.3584 0.1841 0.7056 1.0
N N83 4 0.4622 0.5894 0.5721 1.0
O O84 4 0.0318 0.1707 0.4262 1.0
O O85 4 0.0557 0.0186 0.9220 1.0
O O86 4 0.1635 0.0825 0.8759 1.0
O O87 4 0.2380 0.2106 0.6819 1.0
O O88 4 0.3004 0.0185 0.9377 1.0
O O89 4 0.3480 0.1404 0.7347 1.0
O O90 4 0.4813 0.2023 0.7010 1.0
O O91 4 0.4949 0.6217 0.2249 1.0
]
|
[0.33,0.618,0.429,0.505,0.407,0.485,0.347,0.565,0.57,0.444,0.575,0.466,0.458,0.683,0.414,0.539,0.228,0.641,0.68,0.519,1.0,0.929,0.867,0.844,0.793,0.721,0.67,0.663,0.631,0.598,0.597,0.595,0.572,0.566,0.555,0.553,0.552,0.545,0.538,0.534]
|
COD
|
1551058
|
C10H13N3O3
|
data_[H26C20N6O6]
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 [7.7740]
_cell_length_b [8.4772]
_cell_length_c [9.6599]
_cell_angle_alpha [66.5950]
_cell_angle_beta [77.9170]
_cell_angle_gamma [76.1130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C10(NO)3]
_chemical_formula_sum '[H26 C20 N6 O6]'
_cell_volume [562.4865]
_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 0.0017 0.5260 0.2141 1.0
H H1 2 0.0344 0.1025 0.5387 1.0
H H2 2 0.0722 0.7355 0.4218 1.0
H H3 2 0.0796 0.6424 0.7421 1.0
H H4 2 0.1280 0.1947 0.6070 1.0
H H5 2 0.1400 0.5274 0.6416 1.0
H H6 2 0.2107 0.7551 0.0129 1.0
H H7 2 0.2516 0.4460 0.1051 1.0
H H8 2 0.3824 0.9360 0.6100 1.0
H H9 2 0.3958 0.0069 0.2109 1.0
H H10 2 0.4505 0.3681 0.1357 1.0
H H11 2 0.4626 0.2583 0.6317 1.0
H H12 2 0.4897 0.5144 0.6481 1.0
C C13 2 0.0412 0.5705 0.7029 1.0
C C14 2 0.0425 0.2126 0.5410 1.0
C C15 2 0.2728 0.2961 0.3290 1.0
C C16 2 0.2750 0.7507 0.0858 1.0
C C17 2 0.2920 0.9027 0.0998 1.0
C C18 2 0.3362 0.4217 0.1749 1.0
C C19 2 0.3558 0.5920 0.1829 1.0
C C20 2 0.3873 0.9029 0.2038 1.0
C C21 2 0.4542 0.5915 0.2875 1.0
C C22 2 0.4703 0.7449 0.2977 1.0
N N23 2 0.0994 0.3282 0.3880 1.0
N N24 2 0.2028 0.0701 0.9979 1.0
N N25 2 0.3767 0.1652 0.4127 1.0
O O26 2 0.1524 0.0741 0.8857 1.0
O O27 2 0.1824 0.1983 0.0307 1.0
O O28 2 0.4415 0.8421 0.6564 1.0
]
|
[0.3,0.269,0.214,0.437,0.37,0.273,0.275,0.333,0.183,0.24,0.358,0.334,0.403,0.435,0.161,0.457,0.244,0.324,0.566,0.399,1.0,0.8,0.761,0.562,0.521,0.486,0.458,0.37,0.365,0.33,0.324,0.304,0.265,0.262,0.259,0.253,0.248,0.244,0.229,0.223]
|
COD
|
1543166
|
C22H22ClN3OS
|
data_[H88C88S4N12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7478]
_cell_length_b [25.2229]
_cell_length_c [8.6354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C22SN3ClO]
_chemical_formula_sum '[H88 C88 S4 N12 Cl4 O4]'
_cell_volume [2078.8049]
_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 0.0290 0.5480 0.0800 1.0
H H1 4 0.0543 0.7287 0.0005 1.0
H H2 4 0.1105 0.0367 0.1118 1.0
H H3 4 0.1508 0.1139 0.3234 1.0
H H4 4 0.1567 0.2389 0.1419 1.0
H H5 4 0.1627 0.1143 0.7250 1.0
H H6 4 0.2490 0.5311 0.5524 1.0
H H7 4 0.2953 0.7323 0.5549 1.0
H H8 4 0.3067 0.0472 0.6698 1.0
H H9 4 0.3254 0.6421 0.6747 1.0
H H10 4 0.3482 0.5932 0.0449 1.0
H H11 4 0.3609 0.1467 0.4656 1.0
H H12 4 0.3630 0.2200 0.6227 1.0
H H13 4 0.3757 0.1797 0.9806 1.0
H H14 4 0.3795 0.5507 0.9173 1.0
H H15 4 0.3805 0.7490 0.4271 1.0
H H16 4 0.4306 0.1293 0.0805 1.0
H H17 4 0.4321 0.6024 0.6246 1.0
H H18 4 0.4456 0.5554 0.4082 1.0
H H19 4 0.4526 0.1857 0.1577 1.0
H H20 4 0.4572 0.7419 0.6039 1.0
H H21 4 0.4868 0.6527 0.7250 1.0
C C22 4 0.0292 0.1687 0.3982 1.0
C C23 4 0.0295 0.2121 0.4924 1.0
C C24 4 0.1208 0.0811 0.9204 1.0
C C25 4 0.1480 0.0383 0.0211 1.0
C C26 4 0.1519 0.1436 0.3872 1.0
C C27 4 0.1555 0.2315 0.5774 1.0
C C28 4 0.1570 0.5998 0.1837 1.0
C C29 4 0.1798 0.0848 0.7907 1.0
C C30 4 0.1808 0.5388 0.9766 1.0
C C31 4 0.2314 0.5020 0.4854 1.0
C C32 4 0.2652 0.0443 0.7574 1.0
C C33 4 0.2771 0.1633 0.4724 1.0
C C34 4 0.2783 0.2069 0.5661 1.0
C C35 4 0.2802 0.5976 0.2920 1.0
C C36 4 0.2902 0.5002 0.3514 1.0
C C37 4 0.2939 0.6488 0.3612 1.0
C C38 4 0.3205 0.5641 0.9800 1.0
C C39 4 0.3714 0.5490 0.3150 1.0
C C40 4 0.3832 0.7289 0.5220 1.0
C C41 4 0.4095 0.6707 0.4904 1.0
C C42 4 0.4139 0.6390 0.6429 1.0
C C43 4 0.4490 0.1659 0.0620 1.0
S S44 4 0.4580 0.5406 0.1458 1.0
N N45 4 0.1012 0.5618 0.0695 1.0
N N46 4 0.1013 0.6485 0.1898 1.0
N N47 4 0.1843 0.6794 0.3006 1.0
Cl Cl48 4 0.0076 0.1307 0.9590 1.0
O O49 4 0.1399 0.5003 0.8929 1.0
]
|
[0.432,0.524,0.361,0.078,0.248,0.321,0.269,0.175,0.263,0.744,0.14,0.159,0.759,0.569,0.632,0.766,0.755,0.531,0.782,0.246,1.0,0.676,0.655,0.591,0.45,0.372,0.351,0.348,0.327,0.321,0.32,0.317,0.3,0.294,0.291,0.286,0.27,0.261,0.252,0.244]
|
COD
|
2211036
|
C15H14N2O
|
data_[H56C60N8O4]
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 [7.1230]
_cell_length_b [11.4250]
_cell_length_c [15.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C15N2O]
_chemical_formula_sum '[H56 C60 N8 O4]'
_cell_volume [1284.5876]
_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 0.0072 0.0963 0.3905 1.0
H H1 4 0.0163 0.1438 0.5495 1.0
H H2 4 0.0209 0.8365 0.0609 1.0
H H3 4 0.0637 0.9479 0.7562 1.0
H H4 4 0.0685 0.7234 0.5092 1.0
H H5 4 0.1050 0.3970 0.9860 1.0
H H6 4 0.1069 0.5332 0.3997 1.0
H H7 4 0.1152 0.5954 0.8066 1.0
H H8 4 0.1185 0.8033 0.1901 1.0
H H9 4 0.1502 0.5996 0.2394 1.0
H H10 4 0.2215 0.9468 0.4197 1.0
H H11 4 0.2262 0.2007 0.8203 1.0
H H12 4 0.2376 0.7753 0.7502 1.0
H H13 4 0.2401 0.6632 0.6273 1.0
C C14 4 0.0299 0.0367 0.3497 1.0
C C15 4 0.0323 0.4513 0.2875 1.0
C C16 4 0.0354 0.3727 0.9378 1.0
C C17 4 0.0373 0.4407 0.8646 1.0
C C18 4 0.0638 0.5384 0.2275 1.0
C C19 4 0.0648 0.9029 0.7056 1.0
C C20 4 0.0677 0.7694 0.5593 1.0
C C21 4 0.0949 0.8629 0.2308 1.0
C C22 4 0.1364 0.4572 0.3712 1.0
C C23 4 0.1439 0.5548 0.8612 1.0
C C24 4 0.1565 0.9479 0.3672 1.0
C C25 4 0.1678 0.8000 0.7022 1.0
C C26 4 0.1693 0.7336 0.6294 1.0
C C27 4 0.1882 0.8607 0.3081 1.0
C C28 4 0.2479 0.3149 0.4644 1.0
N N29 4 0.0938 0.3614 0.4287 1.0
N N30 4 0.0984 0.6325 0.9316 1.0
O O31 4 0.2490 0.2368 0.5194 1.0
]
|
[0.213,0.328,0.221,0.291,0.254,0.23,0.151,0.206,0.348,0.205,0.305,0.463,0.516,0.321,0.233,0.186,0.174,0.363,0.249,0.629,1.0,0.907,0.779,0.73,0.708,0.673,0.669,0.655,0.648,0.563,0.552,0.539,0.497,0.486,0.469,0.453,0.433,0.407,0.395,0.385]
|
COD
|
2312418
|
C29H21BrN4O5Zn
|
data_[Zn4H84C116Br4N16O20]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7300]
_cell_length_b [16.5200]
_cell_length_c [17.6490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH21C29BrN4O5]
_chemical_formula_sum '[Zn4 H84 C116 Br4 N16 O20]'
_cell_volume [2762.0524]
_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 0.3509 0.5738 0.2696 1.0
H H1 4 0.0135 0.1843 0.8010 1.0
H H2 4 0.0257 0.0458 0.6169 1.0
H H3 4 0.0301 0.2191 0.4448 1.0
H H4 4 0.0432 0.6358 0.3578 1.0
H H5 4 0.0650 0.1415 0.9367 1.0
H H6 4 0.1192 0.5544 0.6140 1.0
H H7 4 0.1378 0.1373 0.3685 1.0
H H8 4 0.2327 0.5538 0.4097 1.0
H H9 4 0.2647 0.7210 0.9015 1.0
H H10 4 0.3202 0.0860 0.9656 1.0
H H11 4 0.3568 0.6241 0.6452 1.0
H H12 4 0.3583 0.5633 0.7135 1.0
H H13 4 0.3767 0.2197 0.2726 1.0
H H14 4 0.3951 0.2340 0.6048 1.0
H H15 4 0.4075 0.5214 0.9343 1.0
H H16 4 0.4340 0.0496 0.6512 1.0
H H17 4 0.4497 0.2463 0.3575 1.0
H H18 4 0.4585 0.7275 0.2028 1.0
H H19 4 0.4733 0.6395 0.4426 1.0
H H20 4 0.4966 0.6560 0.9727 1.0
H H21 4 0.4992 0.0947 0.8028 1.0
C C22 4 0.0046 0.1244 0.9674 1.0
C C23 4 0.0139 0.5880 0.8605 1.0
C C24 4 0.0223 0.6705 0.7508 1.0
C C25 4 0.0259 0.1506 0.0444 1.0
C C26 4 0.0394 0.1084 0.7167 1.0
C C27 4 0.0610 0.6216 0.4102 1.0
C C28 4 0.1064 0.5732 0.5632 1.0
C C29 4 0.1256 0.2069 0.4610 1.0
C C30 4 0.1266 0.6311 0.9033 1.0
C C31 4 0.1366 0.7130 0.7939 1.0
C C32 4 0.1427 0.2057 0.0807 1.0
C C33 4 0.1644 0.0635 0.7647 1.0
C C34 4 0.1736 0.5721 0.4407 1.0
C C35 4 0.1886 0.6929 0.8715 1.0
C C36 4 0.1896 0.1584 0.4152 1.0
C C37 4 0.1979 0.5500 0.5183 1.0
C C38 4 0.1992 0.7178 0.2578 1.0
C C39 4 0.2032 0.2375 0.5307 1.0
C C40 4 0.3314 0.1419 0.4401 1.0
C C41 4 0.3442 0.2163 0.5565 1.0
C C42 4 0.3609 0.0655 0.0146 1.0
C C43 4 0.4056 0.5792 0.6737 1.0
C C44 4 0.4069 0.5107 0.6203 1.0
C C45 4 0.4084 0.1693 0.5108 1.0
C C46 4 0.4381 0.0153 0.4016 1.0
C C47 4 0.4582 0.2126 0.3144 1.0
C C48 4 0.4687 0.1269 0.3392 1.0
C C49 4 0.4749 0.0943 0.0656 1.0
C C50 4 0.4755 0.5001 0.1458 1.0
Br Br51 4 0.1968 0.6055 0.0098 1.0
N N52 4 0.3168 0.5009 0.5503 1.0
N N53 4 0.4037 0.0960 0.3923 1.0
N N54 4 0.4578 0.5698 0.1853 1.0
N N55 4 0.4964 0.5472 0.3684 1.0
O O56 4 0.1588 0.7035 0.1893 1.0
O O57 4 0.1915 0.2039 0.1500 1.0
O O58 4 0.2037 0.0034 0.7309 1.0
O O59 4 0.2198 0.0870 0.8303 1.0
O O60 4 0.2936 0.6772 0.3040 1.0
]
|
[0.273,0.189,0.306,0.317,0.52,0.428,0.461,0.338,0.23,0.207,0.299,0.229,0.454,0.649,0.5,0.228,0.444,0.533,0.361,0.414,1.0,0.955,0.749,0.688,0.65,0.624,0.589,0.578,0.559,0.516,0.453,0.45,0.422,0.422,0.411,0.409,0.399,0.385,0.381,0.376]
|
COD
|
2204225
|
C21H19N3O2S2
|
data_[H76C84S8N12O8]
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 [8.8370]
_cell_length_b [15.4880]
_cell_length_c [15.3141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C21S2N3O2]
_chemical_formula_sum '[H76 C84 S8 N12 O8]'
_cell_volume [1995.1664]
_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 0.0309 0.2237 0.2176 1.0
H H1 4 0.0875 0.6268 0.2122 1.0
H H2 4 0.0885 0.5604 0.1352 1.0
H H3 4 0.0914 0.6533 0.7454 1.0
H H4 4 0.1193 0.1920 0.0181 1.0
H H5 4 0.1435 0.5580 0.9965 1.0
H H6 4 0.1738 0.5522 0.6496 1.0
H H7 4 0.1769 0.5472 0.8540 1.0
H H8 4 0.2114 0.6364 0.1583 1.0
H H9 4 0.2767 0.6580 0.5766 1.0
H H10 4 0.2844 0.1435 0.8738 1.0
H H11 4 0.3340 0.0487 0.6842 1.0
H H12 4 0.3428 0.6239 0.4468 1.0
H H13 4 0.3510 0.0909 0.3057 1.0
H H14 4 0.4115 0.0692 0.4107 1.0
H H15 4 0.4115 0.1153 0.5715 1.0
H H16 4 0.4663 0.5829 0.1437 1.0
H H17 4 0.4914 0.6667 0.2800 1.0
H H18 4 0.4992 0.2439 0.0891 1.0
C C19 4 0.0047 0.7324 0.8253 1.0
C C20 4 0.0141 0.2394 0.5888 1.0
C C21 4 0.0355 0.6744 0.9746 1.0
C C22 4 0.0775 0.6591 0.8029 1.0
C C23 4 0.1046 0.6197 0.1537 1.0
C C24 4 0.1082 0.6019 0.9536 1.0
C C25 4 0.1176 0.1105 0.1097 1.0
C C26 4 0.1277 0.5960 0.8681 1.0
C C27 4 0.1878 0.0438 0.0630 1.0
C C28 4 0.2032 0.5391 0.5978 1.0
C C29 4 0.2635 0.6019 0.5539 1.0
C C30 4 0.2839 0.0033 0.9465 1.0
C C31 4 0.3034 0.5819 0.4776 1.0
C C32 4 0.3372 0.0263 0.8651 1.0
C C33 4 0.3696 0.1056 0.6920 1.0
C C34 4 0.3758 0.1502 0.7734 1.0
C C35 4 0.4155 0.1453 0.6248 1.0
C C36 4 0.4306 0.2347 0.7836 1.0
C C37 4 0.4336 0.1012 0.3623 1.0
C C38 4 0.4681 0.2299 0.6355 1.0
C C39 4 0.4751 0.2239 0.2137 1.0
S S40 4 0.0212 0.1807 0.4228 1.0
S S41 4 0.4418 0.2134 0.3884 1.0
N N42 4 0.0885 0.1873 0.0660 1.0
N N43 4 0.2261 0.0656 0.9879 1.0
N N44 4 0.3263 0.1104 0.8425 1.0
O O45 4 0.0887 0.0929 0.1800 1.0
O O46 4 0.3869 0.5291 0.3250 1.0
]
|
[0.295,0.267,0.304,0.347,0.213,0.265,0.223,0.307,0.255,0.469,0.257,0.534,0.162,0.39,0.265,0.333,0.452,0.132,0.289,0.341,1.0,0.815,0.493,0.477,0.311,0.288,0.288,0.223,0.211,0.208,0.197,0.191,0.184,0.182,0.175,0.171,0.158,0.156,0.127,0.109]
|
COD
|
2239437
|
C13H9NO
|
data_[H36C52N4O4]
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 [4.8009]
_cell_length_b [12.2309]
_cell_length_c [16.0247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C13NO]
_chemical_formula_sum '[H36 C52 N4 O4]'
_cell_volume [940.9596]
_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 0.0200 0.1675 0.7903 1.0
H H1 4 0.0250 0.1584 0.2092 1.0
H H2 4 0.0969 0.5689 0.1661 1.0
H H3 4 0.1020 0.2730 0.0332 1.0
H H4 4 0.1297 0.9093 0.3744 1.0
H H5 4 0.1399 0.7631 0.0562 1.0
H H6 4 0.1408 0.8978 0.9533 1.0
H H7 4 0.1583 0.2764 0.3283 1.0
H H8 4 0.1626 0.5485 0.5372 1.0
C C9 4 0.0177 0.8239 0.0611 1.0
C C10 4 0.0178 0.9041 0.9995 1.0
C C11 4 0.0403 0.0496 0.7000 1.0
C C12 4 0.0457 0.0395 0.2995 1.0
C C13 4 0.0506 0.9167 0.5958 1.0
C C14 4 0.1112 0.1020 0.7739 1.0
C C15 4 0.1170 0.0931 0.2254 1.0
C C16 4 0.1590 0.3313 0.3702 1.0
C C17 4 0.1613 0.4939 0.4950 1.0
C C18 4 0.1633 0.4987 0.9268 1.0
C C19 4 0.1647 0.5796 0.8641 1.0
C C20 4 0.1741 0.9520 0.6763 1.0
C C21 4 0.1803 0.9439 0.3235 1.0
N N22 4 0.1059 0.8351 0.5477 1.0
O O23 4 0.1822 0.2313 0.0799 1.0
]
|
[0.29,0.29,0.161,0.289,0.289,0.147,0.253,0.253,0.321,0.321,0.408,0.445,0.269,0.269,0.203,0.343,0.343,0.585,0.585,0.362,1.0,0.997,0.955,0.736,0.714,0.709,0.504,0.497,0.426,0.421,0.344,0.327,0.32,0.319,0.31,0.307,0.306,0.28,0.277,0.262]
|
COD
|
2108550
|
C5H15FeN2O12S2
|
data_[Fe4H60C20S8N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1601]
_cell_length_b [17.2511]
_cell_length_c [6.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH15C5S2(NO6)2]
_chemical_formula_sum '[Fe4 H60 C20 S8 N8 O48]'
_cell_volume [1396.6109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.1431 0.7500 1.0
H H1 8 0.0440 0.3920 0.7930 0.5
H H2 8 0.0590 0.3870 0.7420 0.5
H H3 8 0.1050 0.0640 0.5940 0.5
H H4 8 0.1228 0.2194 0.5690 1.0
H H5 8 0.1290 0.0080 0.2390 0.5
H H6 8 0.1300 0.0150 0.2390 0.5
H H7 8 0.1310 0.0630 0.6230 0.5
H H8 8 0.1420 0.2488 0.7430 1.0
H H9 8 0.1668 0.3611 0.2894 1.0
H H10 8 0.1708 0.4952 0.2960 1.0
H H11 4 0.0000 0.3011 0.2500 1.0
C C12 8 0.0980 0.3897 0.2739 1.0
C C13 8 0.1004 0.4685 0.2763 1.0
C C14 4 0.0000 0.4891 0.7500 1.0
S S15 8 0.1671 0.1490 0.1959 1.0
N N16 4 0.0000 0.3515 0.2500 1.0
N N17 4 0.0000 0.4119 0.7500 1.0
O O18 8 0.0719 0.1370 0.0241 0.5
O O19 8 0.0729 0.1516 0.0265 0.5
O O20 8 0.0921 0.0589 0.6541 0.5
O O21 8 0.1044 0.2233 0.6791 1.0
O O22 8 0.1067 0.0640 0.6756 0.5
O O23 8 0.1497 0.2153 0.3189 1.0
O O24 8 0.1661 0.0775 0.3114 1.0
O O25 8 0.2291 0.3428 0.8800 1.0
]
|
[0.114,0.318,0.987,0.332,0.479,0.313,0.373,0.508,0.453,0.706,0.334,0.571,0.544,0.935,0.728,0.892,0.447,0.566,0.987,0.378,1.0,0.383,0.315,0.308,0.273,0.268,0.259,0.234,0.203,0.201,0.189,0.164,0.162,0.157,0.151,0.145,0.143,0.141,0.135,0.133]
|
COD
|
2209249
|
C54H52Cl10P6Sn
|
data_[Sn1P6H52C54Cl10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.8589]
_cell_length_b [11.5303]
_cell_length_c [13.0841]
_cell_angle_alpha [68.7770]
_cell_angle_beta [79.7740]
_cell_angle_gamma [81.3320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnP6H52(C27Cl5)2]
_chemical_formula_sum '[Sn1 P6 H52 C54 Cl10]'
_cell_volume [1496.1621]
_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
[
Sn Sn0 1 0.5000 0.5000 0.5000 1.0
P P1 2 0.0288 0.6200 0.0962 1.0
P P2 2 0.1127 0.6949 0.1911 1.0
P P3 2 0.1246 0.4430 0.1746 1.0
H H4 2 0.0070 0.0391 0.2168 1.0
H H5 2 0.0153 0.1703 0.4947 1.0
H H6 2 0.0987 0.4455 0.3561 1.0
H H7 2 0.1124 0.8614 0.9679 1.0
H H8 2 0.1268 0.5835 0.7256 1.0
H H9 2 0.1296 0.7704 0.3750 1.0
H H10 2 0.1447 0.1951 0.1593 1.0
H H11 2 0.1568 0.2905 0.7546 1.0
H H12 2 0.1950 0.9290 0.6967 1.0
H H13 2 0.2095 0.0408 0.8604 1.0
H H14 2 0.2112 0.5193 0.9441 1.0
H H15 2 0.2294 0.1685 0.4959 1.0
H H16 2 0.2359 0.3808 0.3274 1.0
H H17 2 0.2419 0.5924 0.3295 1.0
H H18 2 0.2640 0.7385 0.6702 1.0
H H19 2 0.2916 0.8374 0.2217 1.0
H H20 2 0.2999 0.2285 0.6247 1.0
H H21 2 0.3076 0.5763 0.2146 1.0
H H22 2 0.3450 0.1192 0.9303 1.0
H H23 2 0.3525 0.2772 0.2191 1.0
H H24 2 0.3845 0.0200 0.1113 1.0
H H25 2 0.3860 0.4626 0.8343 1.0
H H26 2 0.3911 0.9207 0.5015 1.0
H H27 2 0.4090 0.8414 0.4207 1.0
H H28 2 0.4601 0.6871 0.0849 1.0
H H29 2 0.4714 0.7744 0.8937 1.0
C C30 2 0.0008 0.7370 0.2953 1.0
C C31 2 0.0198 0.8838 0.7714 1.0
C C32 2 0.0220 0.3208 0.2124 1.0
C C33 2 0.0422 0.7711 0.3743 1.0
C C34 2 0.0437 0.1940 0.5484 1.0
C C35 2 0.0622 0.2084 0.1945 1.0
C C36 2 0.0994 0.6605 0.7373 1.0
C C37 2 0.1275 0.2647 0.7027 1.0
C C38 2 0.1400 0.8647 0.7205 1.0
C C39 2 0.1676 0.8929 0.9982 1.0
C C40 2 0.1705 0.1935 0.5488 1.0
C C41 2 0.1720 0.4507 0.2981 1.0
C C42 2 0.1808 0.7523 0.7040 1.0
C C43 2 0.1903 0.8329 0.1060 1.0
C C44 2 0.2123 0.2288 0.6251 1.0
C C45 2 0.2257 0.9992 0.9346 1.0
C C46 2 0.2268 0.5764 0.2636 1.0
C C47 2 0.2647 0.4040 0.0920 1.0
C C48 2 0.2734 0.8793 0.1481 1.0
C C49 2 0.2752 0.4587 0.9776 1.0
C C50 2 0.3058 0.0459 0.9756 1.0
C C51 2 0.3294 0.9871 0.0821 1.0
C C52 2 0.3591 0.3154 0.1410 1.0
C C53 2 0.3786 0.4249 0.9125 1.0
C C54 2 0.3915 0.9268 0.4240 1.0
C C55 2 0.4627 0.2840 0.0739 1.0
C C56 2 0.4702 0.3374 0.9605 1.0
Cl Cl57 2 0.2448 0.9903 0.3834 1.0
Cl Cl58 2 0.2761 0.5476 0.5358 1.0
Cl Cl59 2 0.4692 0.3612 0.4050 1.0
Cl Cl60 2 0.4895 0.9813 0.6614 1.0
Cl Cl61 2 0.4950 0.3263 0.6756 1.0
]
|
[0.176,0.242,0.322,0.131,0.298,0.23,0.227,0.214,0.301,0.541,0.472,0.297,0.344,0.374,0.411,0.443,0.436,0.286,0.369,0.578,1.0,0.856,0.805,0.763,0.686,0.684,0.676,0.658,0.641,0.617,0.616,0.609,0.605,0.583,0.582,0.564,0.55,0.55,0.521,0.496]
|
COD
|
2231032
|
C58H44N10O16
|
data_[H88C116N20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8461]
_cell_length_b [11.0564]
_cell_length_c [18.5434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C29N5O8]
_chemical_formula_sum '[H88 C116 N20 O32]'
_cell_volume [2596.0925]
_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 0.0244 0.1340 0.9683 1.0
H H1 4 0.0306 0.6813 0.6622 1.0
H H2 4 0.0461 0.6124 0.2519 1.0
H H3 4 0.0778 0.5089 0.8885 1.0
H H4 4 0.1260 0.0890 0.0926 1.0
H H5 4 0.1341 0.0554 0.6348 1.0
H H6 4 0.1379 0.0294 0.5209 1.0
H H7 4 0.1570 0.7045 0.9819 1.0
H H8 4 0.1878 0.0997 0.7656 1.0
H H9 4 0.1902 0.0565 0.2256 1.0
H H10 4 0.1949 0.0317 0.9067 1.0
H H11 4 0.2569 0.2100 0.3629 1.0
H H12 4 0.2920 0.7439 0.7395 1.0
H H13 4 0.3204 0.5371 0.6309 1.0
H H14 4 0.3364 0.2276 0.0467 1.0
H H15 4 0.3492 0.5233 0.2752 1.0
H H16 4 0.3680 0.6985 0.9081 1.0
H H17 4 0.4154 0.1689 0.2123 1.0
H H18 4 0.4190 0.5715 0.0372 1.0
H H19 4 0.4444 0.0933 0.8820 1.0
H H20 4 0.4660 0.6943 0.5191 1.0
H H21 4 0.4932 0.0980 0.7425 1.0
C C22 4 0.0030 0.2404 0.8752 1.0
C C23 4 0.0361 0.2112 0.9538 1.0
C C24 4 0.0669 0.0674 0.4050 1.0
C C25 4 0.0871 0.2029 0.5113 1.0
C C26 4 0.1030 0.0897 0.4848 1.0
C C27 4 0.1051 0.6774 0.3465 1.0
C C28 4 0.1236 0.2288 0.5969 1.0
C C29 4 0.1401 0.1546 0.1267 1.0
C C30 4 0.1435 0.1356 0.6514 1.0
C C31 4 0.1660 0.6379 0.4302 1.0
C C32 4 0.1773 0.1630 0.7302 1.0
C C33 4 0.1774 0.1355 0.2069 1.0
C C34 4 0.1831 0.7169 0.4918 1.0
C C35 4 0.2081 0.5223 0.4481 1.0
C C36 4 0.2394 0.6782 0.5682 1.0
C C37 4 0.2542 0.7416 0.1371 1.0
C C38 4 0.2804 0.5622 0.5795 1.0
C C39 4 0.3216 0.1061 0.4391 1.0
C C40 4 0.3691 0.2018 0.5723 1.0
C C41 4 0.3705 0.1022 0.5273 1.0
C C42 4 0.3730 0.5579 0.3251 1.0
C C43 4 0.3842 0.7212 0.4029 1.0
C C44 4 0.4183 0.5029 0.0660 1.0
C C45 4 0.4306 0.0129 0.8891 1.0
C C46 4 0.4430 0.6570 0.4700 1.0
C C47 4 0.4611 0.0985 0.6877 1.0
C C48 4 0.4648 0.5055 0.1475 1.0
C C49 4 0.4681 0.5362 0.4646 1.0
C C50 4 0.4876 0.1194 0.3095 1.0
N N51 4 0.0169 0.1505 0.3505 1.0
N N52 4 0.1957 0.2248 0.2584 1.0
N N53 4 0.2662 0.0159 0.0211 1.0
N N54 4 0.3496 0.6731 0.3306 1.0
N N55 4 0.4133 0.1998 0.6512 1.0
O O56 4 0.0793 0.5869 0.2967 1.0
O O57 4 0.0823 0.7182 0.8290 1.0
O O58 4 0.2382 0.6339 0.1305 1.0
O O59 4 0.2827 0.2122 0.4112 1.0
O O60 4 0.2848 0.6975 0.7032 1.0
O O61 4 0.3192 0.0190 0.3993 1.0
O O62 4 0.4400 0.1043 0.2333 1.0
O O63 4 0.4970 0.2154 0.3433 1.0
]
|
[0.395,0.377,0.509,0.836,0.379,0.176,0.4,0.676,0.279,0.152,0.18,0.239,0.313,0.201,0.291,0.231,0.798,0.421,0.497,0.233,1.0,0.443,0.167,0.117,0.11,0.099,0.095,0.09,0.086,0.084,0.084,0.083,0.072,0.071,0.067,0.056,0.055,0.054,0.052,0.051]
|
COD
|
2203989
|
C40H32Cd2N8O12V4
|
data_[V32Cd16H256C320N64O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [16.2870]
_cell_length_b [17.2010]
_cell_length_c [34.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [V2CdH16C20(N2O3)2]
_chemical_formula_sum '[V32 Cd16 H256 C320 N64 O96]'
_cell_volume [9544.8020]
_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
[
V V0 16 0.0637 0.1678 0.3371 1.0
V V1 16 0.0771 0.1806 0.4333 1.0
Cd Cd2 16 0.2381 0.2236 0.6222 1.0
H H3 16 0.0093 0.0807 0.2364 1.0
H H4 16 0.0204 0.0236 0.6762 1.0
H H5 16 0.0299 0.0491 0.0287 1.0
H H6 16 0.0419 0.1776 0.0071 1.0
H H7 16 0.0576 0.1966 0.7527 1.0
H H8 16 0.0655 0.0360 0.8741 1.0
H H9 16 0.0920 0.0126 0.0879 1.0
H H10 16 0.1124 0.0923 0.9326 1.0
H H11 16 0.1219 0.2368 0.5441 1.0
H H12 16 0.1429 0.0109 0.3547 1.0
H H13 16 0.1462 0.2493 0.2071 1.0
H H14 16 0.1766 0.1698 0.8069 1.0
H H15 16 0.1932 0.0531 0.7740 1.0
H H16 16 0.1992 0.0209 0.9732 1.0
H H17 16 0.2161 0.0383 0.2981 1.0
H H18 16 0.2418 0.1017 0.5448 1.0
C C19 16 0.0282 0.1034 0.7193 1.0
C C20 16 0.0467 0.0694 0.6835 1.0
C C21 16 0.0598 0.0851 0.0432 1.0
C C22 16 0.0672 0.1720 0.7288 1.0
C C23 16 0.0673 0.3389 0.5301 1.0
C C24 16 0.0975 0.0630 0.0784 1.0
C C25 16 0.1017 0.0092 0.8903 1.0
C C26 16 0.1039 0.1027 0.6585 1.0
C C27 16 0.1149 0.2124 0.0529 1.0
C C28 16 0.1216 0.2033 0.7013 1.0
C C29 16 0.1290 0.0426 0.9255 1.0
C C30 16 0.1297 0.0650 0.6202 1.0
C C31 16 0.1433 0.1180 0.0989 1.0
C C32 16 0.1792 0.0257 0.1554 1.0
C C33 16 0.1815 0.0001 0.5505 1.0
C C34 16 0.1892 0.0974 0.1366 1.0
C C35 16 0.2075 0.0737 0.5615 1.0
C C36 16 0.2145 0.1338 0.8162 1.0
C C37 16 0.2230 0.0091 0.1891 1.0
C C38 16 0.2234 0.0632 0.7966 1.0
N N39 16 0.1405 0.1700 0.6676 1.0
N N40 16 0.1507 0.1909 0.0868 1.0
N N41 16 0.1834 0.1062 0.5966 1.0
N N42 16 0.2405 0.1514 0.1515 1.0
O O43 16 0.0407 0.0972 0.3068 1.0
O O44 16 0.0483 0.1342 0.3869 1.0
O O45 16 0.0859 0.1145 0.4670 1.0
O O46 16 0.1636 0.1891 0.3320 1.0
O O47 16 0.1675 0.2230 0.4272 1.0
O O48 8 0.0000 0.2500 0.3263 1.0
O O49 8 0.0000 0.2500 0.4477 1.0
]
|
[0.315,0.407,0.128,0.624,0.726,0.919,0.549,0.496,0.835,0.314,0.313,0.385,0.389,0.652,0.388,0.301,0.669,0.986,0.665,0.471,1.0,0.941,0.931,0.827,0.775,0.743,0.656,0.622,0.581,0.57,0.545,0.483,0.478,0.473,0.432,0.395,0.377,0.353,0.344,0.334]
|
COD
|
2219877
|
C6H11KN4O5
|
data_[K8H88C48N32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [7.3883]
_cell_length_b [10.0870]
_cell_length_c [29.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [KH11C6N4O5]
_chemical_formula_sum '[K8 H88 C48 N32 O40]'
_cell_volume [2163.5580]
_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
[
K K0 4 0.0000 0.0000 0.2369 1.0
K K1 4 0.0000 0.5000 0.2627 1.0
H H2 8 0.0624 0.3026 0.5376 1.0
H H3 8 0.0760 0.1514 0.1207 1.0
H H4 8 0.0794 0.7470 0.3657 1.0
H H5 8 0.1150 0.4474 0.5768 1.0
H H6 8 0.1627 0.4320 0.1330 1.0
H H7 8 0.1776 0.3526 0.0142 1.0
H H8 8 0.1861 0.0404 0.0601 1.0
H H9 8 0.2120 0.2210 0.8251 1.0
H H10 8 0.2120 0.7870 0.2210 1.0
H H11 8 0.2303 0.9355 0.8578 1.0
H H12 8 0.2319 0.3519 0.5109 1.0
C C13 8 0.1931 0.6894 0.4605 1.0
C C14 8 0.2060 0.8619 0.8783 1.0
C C15 8 0.2101 0.7544 0.3606 1.0
C C16 8 0.2262 0.3978 0.5726 1.0
C C17 8 0.2419 0.2180 0.6909 1.0
C C18 8 0.2498 0.0848 0.5731 1.0
N N19 8 0.2245 0.3784 0.1162 1.0
N N20 8 0.2341 0.3275 0.0386 1.0
N N21 8 0.2478 0.1416 0.4129 1.0
N N22 8 0.2484 0.4559 0.9424 1.0
O O23 8 0.2389 0.2557 0.4294 1.0
O O24 8 0.2429 0.6833 0.2828 1.0
O O25 8 0.2461 0.3267 0.3032 1.0
O O26 8 0.2476 0.1286 0.3704 1.0
O O27 8 0.2487 0.3993 0.2034 1.0
]
|
[0.276,0.566,0.413,0.361,0.698,0.528,0.438,0.582,0.434,0.361,0.879,0.526,0.999,0.816,0.736,0.338,0.538,0.434,0.673,0.338,1.0,0.356,0.282,0.242,0.2,0.137,0.129,0.115,0.11,0.108,0.1,0.095,0.091,0.089,0.087,0.081,0.063,0.062,0.06,0.059]
|
COD
|
2105975
|
C5H6N2O4
|
data_[H48C40N16O32]
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 [Pbcn]
_cell_length_a [10.4325]
_cell_length_b [6.7755]
_cell_length_c [18.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H6C5(NO2)2]
_chemical_formula_sum '[H48 C40 N16 O32]'
_cell_volume [1315.1443]
_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 0.0391 0.3422 0.6822 1.0
H H1 8 0.0832 0.3576 0.5134 1.0
H H2 8 0.1013 0.2204 0.9942 1.0
H H3 8 0.1380 0.1360 0.2670 1.0
H H4 8 0.1460 0.2010 0.1884 1.0
H H5 8 0.2369 0.4917 0.8701 1.0
C C6 8 0.0530 0.1932 0.9534 1.0
C C7 8 0.0605 0.2768 0.5517 1.0
C C8 8 0.1090 0.0609 0.8999 1.0
C C9 8 0.1571 0.2612 0.6096 1.0
C C10 8 0.1962 0.3453 0.7357 1.0
N N11 8 0.1195 0.3193 0.6764 1.0
N N12 8 0.1795 0.1686 0.2284 1.0
O O13 8 0.0471 0.0343 0.3572 1.0
O O14 8 0.1441 0.3863 0.7940 1.0
O O15 8 0.2341 0.2908 0.0956 1.0
O O16 8 0.2346 0.0567 0.9037 1.0
]
|
[0.247,0.261,0.437,0.196,0.32,0.189,0.626,0.292,0.386,0.965,0.612,0.181,0.212,0.496,0.311,0.326,0.275,0.494,0.637,0.235,1.0,0.857,0.63,0.604,0.469,0.339,0.31,0.276,0.27,0.23,0.213,0.211,0.203,0.192,0.188,0.187,0.17,0.158,0.145,0.145]
|
COD
|
2013172
|
C25H24O6
|
data_[H192C200O48]
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 [29.1580]
_cell_length_b [13.9891]
_cell_length_c [9.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H24C25O6]
_chemical_formula_sum '[H192 C200 O48]'
_cell_volume [4060.1510]
_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 0.0222 0.0489 0.9040 1.0
H H1 8 0.0303 0.4875 0.4070 1.0
H H2 8 0.0340 0.4279 0.8000 1.0
H H3 8 0.0355 0.1862 0.4128 1.0
H H4 8 0.0384 0.3838 0.0990 1.0
H H5 8 0.0402 0.2909 0.3489 1.0
H H6 8 0.0418 0.3021 0.9890 1.0
H H7 8 0.0475 0.0177 0.6960 1.0
H H8 8 0.0521 0.2579 0.6423 1.0
H H9 8 0.0550 0.3600 0.5713 1.0
H H10 8 0.0696 0.4803 0.3030 1.0
H H11 8 0.0718 0.2042 0.2950 1.0
H H12 8 0.0826 0.3141 0.1030 1.0
H H13 8 0.0970 0.3243 0.6707 1.0
H H14 8 0.1080 0.1100 0.5179 1.0
H H15 8 0.1154 0.1692 0.8121 1.0
H H16 8 0.1200 0.0516 0.2534 1.0
H H17 8 0.1414 0.4782 0.3032 1.0
H H18 8 0.1468 0.3852 0.0202 1.0
H H19 8 0.1798 0.2009 0.9542 1.0
H H20 8 0.1829 0.4486 0.8321 1.0
H H21 8 0.1831 0.1304 0.6023 1.0
H H22 8 0.2060 0.2924 0.1571 1.0
H H23 8 0.2349 0.0522 0.9160 1.0
C C24 8 0.0529 0.4726 0.8583 1.0
C C25 8 0.0578 0.2322 0.3748 1.0
C C26 8 0.0600 0.3481 0.0408 1.0
C C27 8 0.0731 0.3037 0.6019 1.0
C C28 8 0.0800 0.0954 0.9481 1.0
C C29 8 0.0813 0.0606 0.0789 1.0
C C30 8 0.0840 0.4169 0.9509 1.0
C C31 8 0.0944 0.2560 0.4810 1.0
C C32 8 0.1163 0.1475 0.9021 1.0
C C33 8 0.1190 0.0776 0.1620 1.0
C C34 8 0.1228 0.1708 0.5232 1.0
C C35 8 0.1293 0.4244 0.9556 1.0
C C36 8 0.1540 0.1656 0.9852 1.0
C C37 8 0.1559 0.1315 0.1169 1.0
C C38 8 0.1590 0.4892 0.8748 1.0
C C39 8 0.1643 0.3476 0.4858 1.0
C C40 8 0.1654 0.1824 0.5705 1.0
C C41 8 0.1829 0.4381 0.4645 1.0
C C42 8 0.1855 0.2777 0.5680 1.0
C C43 8 0.1962 0.1515 0.2064 1.0
C C44 8 0.2157 0.0768 0.2928 1.0
C C45 8 0.2161 0.2380 0.2079 1.0
C C46 8 0.2224 0.4621 0.5375 1.0
C C47 8 0.2254 0.3051 0.6368 1.0
C C48 8 0.2444 0.3960 0.6262 1.0
O O49 8 0.0430 0.0761 0.8629 1.0
O O50 8 0.0436 0.0083 0.1164 1.0
O O51 8 0.1243 0.3263 0.4177 1.0
O O52 8 0.1995 0.0057 0.7966 1.0
O O53 8 0.2394 0.4485 0.0259 1.0
O O54 8 0.2456 0.2376 0.7194 1.0
]
|
[0.421,0.403,0.348,0.47,0.135,0.537,0.665,0.276,0.437,0.333,0.288,0.615,0.811,0.519,0.563,0.614,0.315,0.62,0.752,0.551,1.0,0.995,0.794,0.746,0.725,0.636,0.428,0.397,0.383,0.382,0.346,0.345,0.323,0.314,0.311,0.303,0.248,0.242,0.241,0.238]
|
COD
|
2230617
|
C11H13N3S
|
data_[H52.0C44S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3950]
_cell_length_b [8.4220]
_cell_length_c [13.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C11SN3]
_chemical_formula_sum '[H52.0 C44 S4 N12]'
_cell_volume [1082.1189]
_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 0.0510 0.6160 0.5745 1.0
H H1 4 0.0600 0.0124 0.7737 1.0
H H2 4 0.1205 0.7260 0.1084 1.0
H H3 4 0.1413 0.0256 0.5991 1.0
H H4 4 0.1749 0.2298 0.1050 0.465
H H5 4 0.2335 0.1383 0.0061 0.544
H H6 4 0.3014 0.2331 0.1743 0.535
H H7 4 0.3044 0.5100 0.1633 1.0
H H8 4 0.3280 0.2346 0.6922 0.465
H H9 4 0.3318 0.2045 0.9117 1.0
H H10 4 0.3743 0.0007 0.0809 0.5
H H11 4 0.3803 0.5152 0.6514 0.5
H H12 4 0.4020 0.5329 0.5455 0.5
H H13 4 0.4261 0.1466 0.7092 0.535
H H14 4 0.4643 0.2188 0.5063 1.0
H H15 4 0.4676 0.0496 0.2015 0.5
H H16 4 0.4687 0.5589 0.3834 0.5
H H17 4 0.4881 0.2078 0.6329 0.456
H H18 4 0.4892 0.5661 0.3571 0.5
C C19 4 0.0925 0.5764 0.3179 1.0
C C20 4 0.1150 0.7028 0.4741 1.0
C C21 4 0.1819 0.6672 0.9478 1.0
C C22 4 0.1997 0.6871 0.8531 1.0
C C23 4 0.2344 0.0462 0.6015 1.0
C C24 4 0.2379 0.5173 0.0000 1.0
C C25 4 0.2641 0.2197 0.6164 0.465
C C26 4 0.2945 0.0697 0.4449 1.0
C C27 4 0.3217 0.1894 0.0569 0.544
C C28 4 0.3461 0.1891 0.6466 0.535
C C29 4 0.3616 0.2298 0.4759 1.0
C C30 4 0.3943 0.2411 0.1011 0.456
C C31 4 0.4124 0.0370 0.1037 0.5
C C32 4 0.4462 0.0720 0.1270 0.5
S S33 4 0.2825 0.5248 0.8282 1.0
N N34 4 0.0686 0.5775 0.4062 1.0
N N35 4 0.0929 0.6969 0.5628 1.0
N N36 4 0.1568 0.6860 0.2854 1.0
]
|
[0.32,0.284,0.216,0.421,0.267,0.791,0.663,0.159,0.409,0.588,0.441,0.417,0.659,0.463,0.338,0.278,0.519,0.278,0.724,0.41,1.0,0.552,0.361,0.308,0.234,0.226,0.217,0.209,0.198,0.164,0.157,0.156,0.156,0.152,0.145,0.144,0.121,0.121,0.117,0.116]
|
COD
|
1549979
|
C8H12N2O8
|
data_[H96C64N16O64]
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 [16.8050]
_cell_length_b [8.3008]
_cell_length_c [15.7976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C4NO4]
_chemical_formula_sum '[H96 C64 N16 O64]'
_cell_volume [2168.4544]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0484 0.2094 0.1051 1.0
H H1 8 0.0713 0.4721 0.3789 1.0
H H2 8 0.0801 0.4148 0.6782 1.0
H H3 8 0.0885 0.0221 0.2063 1.0
H H4 8 0.1000 0.3460 0.9725 1.0
H H5 8 0.1000 0.1803 0.2618 1.0
H H6 8 0.1546 0.2613 0.9260 1.0
H H7 8 0.1624 0.4588 0.3689 1.0
H H8 8 0.1837 0.3977 0.9806 1.0
H H9 8 0.1857 0.0024 0.8292 1.0
H H10 8 0.2182 0.0410 0.7523 1.0
H H11 8 0.2362 0.1136 0.2945 1.0
C C12 8 0.0920 0.1530 0.4661 1.0
C C13 8 0.0947 0.2417 0.5459 1.0
C C14 8 0.1006 0.3725 0.7893 1.0
C C15 8 0.1186 0.4663 0.8714 1.0
C C16 8 0.1263 0.1072 0.2275 1.0
C C17 8 0.1501 0.1971 0.1528 1.0
C C18 8 0.1707 0.0836 0.4966 1.0
C C19 8 0.1748 0.1728 0.5780 1.0
N N20 8 0.1415 0.3570 0.9449 1.0
N N21 8 0.1988 0.0375 0.2812 1.0
O O22 8 0.0430 0.1406 0.3960 1.0
O O23 8 0.0487 0.3372 0.5743 1.0
O O24 8 0.0912 0.2419 0.0935 1.0
O O25 8 0.0918 0.4682 0.7223 1.0
O O26 8 0.0954 0.2292 0.7875 1.0
O O27 8 0.2142 0.0120 0.9647 1.0
O O28 8 0.2203 0.2262 0.1500 1.0
O O29 8 0.2247 0.1846 0.6458 1.0
]
|
[0.454,0.768,0.305,0.654,0.629,0.856,0.279,0.386,0.408,0.796,0.341,0.258,0.681,0.644,0.745,0.382,0.502,0.481,0.856,0.491,1.0,0.745,0.732,0.73,0.702,0.603,0.594,0.591,0.563,0.556,0.497,0.47,0.465,0.427,0.415,0.382,0.369,0.363,0.327,0.326]
|
COD
|
2204778
|
C34H58BrMo2NO6S2
|
data_[Mo8H232C136S8Br4N4O24]
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
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7380]
_cell_length_b [19.9530]
_cell_length_c [21.9514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo2H58C34S2BrNO6]
_chemical_formula_sum '[Mo8 H232 C136 S8 Br4 N4 O24]'
_cell_volume [4175.3419]
_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 0.0251 0.1321 0.3310 1.0
Mo Mo1 4 0.2616 0.6292 0.1946 1.0
H H2 4 0.0161 0.6000 0.6996 1.0
H H3 4 0.0270 0.6106 0.3418 1.0
H H4 4 0.0352 0.7234 0.8958 1.0
H H5 4 0.0438 0.6494 0.8738 1.0
H H6 4 0.0568 0.1809 0.5310 1.0
H H7 4 0.0608 0.1094 0.5613 1.0
H H8 4 0.0644 0.1678 0.9272 1.0
H H9 4 0.0706 0.5541 0.5916 1.0
H H10 4 0.0984 0.1932 0.8688 1.0
H H11 4 0.0990 0.0741 0.8717 1.0
H H12 4 0.1016 0.6065 0.4618 1.0
H H13 4 0.1028 0.5424 0.3724 1.0
H H14 4 0.1086 0.2072 0.0555 1.0
H H15 4 0.1168 0.5166 0.6616 1.0
H H16 4 0.1327 0.0819 0.0300 1.0
H H17 4 0.1403 0.7114 0.7042 1.0
H H18 4 0.1735 0.6667 0.4441 1.0
H H19 4 0.1779 0.1547 0.7111 1.0
H H20 4 0.1930 0.6691 0.5944 1.0
H H21 4 0.1975 0.6248 0.9910 1.0
H H22 4 0.1982 0.7013 0.0071 1.0
H H23 4 0.1986 0.1236 0.1408 1.0
H H24 4 0.1997 0.0878 0.6801 1.0
H H25 4 0.2299 0.6536 0.3419 1.0
H H26 4 0.2365 0.0646 0.5452 1.0
H H27 4 0.2596 0.0407 0.0843 1.0
H H28 4 0.2596 0.1780 0.8247 1.0
H H29 4 0.2597 0.2199 0.0631 1.0
H H30 4 0.2690 0.2399 0.1910 1.0
H H31 4 0.2754 0.6010 0.7207 1.0
H H32 4 0.2846 0.0954 0.0398 1.0
H H33 4 0.3031 0.6483 0.9209 1.0
H H34 4 0.3038 0.7248 0.9370 1.0
H H35 4 0.3039 0.5421 0.4981 1.0
H H36 4 0.3071 0.5758 0.6616 1.0
H H37 4 0.3086 0.1736 0.5654 1.0
H H38 4 0.3089 0.6944 0.6658 1.0
H H39 4 0.3109 0.0473 0.6238 1.0
H H40 4 0.3144 0.0690 0.8048 1.0
H H41 4 0.3386 0.2472 0.6756 1.0
H H42 4 0.3439 0.6102 0.5383 1.0
H H43 4 0.3504 0.1370 0.1505 1.0
H H44 4 0.3510 0.1418 0.8947 1.0
H H45 4 0.3603 0.5279 0.3946 1.0
H H46 4 0.3678 0.5275 0.0201 1.0
H H47 4 0.3972 0.6748 0.9954 1.0
H H48 4 0.4162 0.1584 0.6417 1.0
H H49 4 0.4199 0.1944 0.8664 1.0
H H50 4 0.4286 0.1730 0.7579 1.0
H H51 4 0.4317 0.6519 0.4665 1.0
H H52 4 0.4325 0.5881 0.3772 1.0
H H53 4 0.4390 0.0985 0.7373 1.0
H H54 4 0.4401 0.5476 0.0979 1.0
H H55 4 0.4599 0.0815 0.5498 1.0
H H56 4 0.4681 0.5615 0.8724 1.0
H H57 4 0.4682 0.0306 0.4387 1.0
H H58 4 0.4747 0.0854 0.8466 1.0
H H59 4 0.4941 0.0833 0.0030 1.0
C C60 4 0.0107 0.0981 0.8490 1.0
C C61 4 0.0296 0.1697 0.8779 1.0
C C62 4 0.0365 0.1984 0.2704 1.0
C C63 4 0.0482 0.6771 0.9110 1.0
C C64 4 0.0693 0.1569 0.5719 1.0
C C65 4 0.1020 0.5604 0.6403 1.0
C C66 4 0.1086 0.7075 0.6547 1.0
C C67 4 0.1166 0.5904 0.3721 1.0
C C68 4 0.1497 0.0701 0.3097 1.0
C C69 4 0.1681 0.6182 0.4451 1.0
C C70 4 0.1899 0.6694 0.9721 1.0
C C71 4 0.2069 0.1691 0.4054 1.0
C C72 4 0.2079 0.2066 0.0875 1.0
C C73 4 0.2205 0.6705 0.6431 1.0
C C74 4 0.2219 0.6050 0.3454 1.0
C C75 4 0.2302 0.0837 0.0628 1.0
C C76 4 0.2350 0.1330 0.6932 1.0
C C77 4 0.2382 0.2450 0.6463 1.0
C C78 4 0.2390 0.5992 0.6713 1.0
C C79 4 0.2519 0.1363 0.1170 1.0
C C80 4 0.3095 0.6803 0.9548 1.0
C C81 4 0.3114 0.5901 0.4934 1.0
C C82 4 0.3184 0.0737 0.5885 1.0
C C83 4 0.3231 0.1479 0.6057 1.0
C C84 4 0.3505 0.1597 0.8540 1.0
C C85 4 0.3573 0.6936 0.2666 1.0
C C86 4 0.3659 0.5764 0.3938 1.0
C C87 4 0.3802 0.6663 0.1528 1.0
C C88 4 0.3836 0.1043 0.8163 1.0
C C89 4 0.3850 0.1291 0.7502 1.0
C C90 4 0.4169 0.6039 0.4666 1.0
C C91 4 0.4220 0.5636 0.2384 1.0
C C92 4 0.4473 0.5198 0.0639 1.0
C C93 4 0.4507 0.0537 0.5837 1.0
S S94 4 0.0819 0.7078 0.1172 1.0
S S95 4 0.1633 0.5669 0.2600 1.0
Br Br96 4 0.0602 0.5471 0.0958 1.0
N N97 4 0.2160 0.1706 0.6288 1.0
O O98 4 0.0400 0.2397 0.2333 1.0
O O99 4 0.2205 0.0368 0.2967 1.0
O O100 4 0.3093 0.1918 0.4456 1.0
O O101 4 0.4134 0.7331 0.3095 1.0
O O102 4 0.4561 0.6892 0.1350 1.0
O O103 4 0.4844 0.0280 0.2370 1.0
]
|
[0.423,0.495,0.449,0.468,0.343,0.447,0.401,0.495,0.323,0.197,0.46,0.513,0.204,0.38,0.336,0.249,0.443,0.501,0.69,0.443,1.0,0.865,0.855,0.84,0.782,0.69,0.652,0.651,0.643,0.635,0.607,0.599,0.59,0.573,0.532,0.522,0.514,0.505,0.5,0.493]
|
COD
|
2233283
|
C25H24N2O3S
|
data_[H96C100S4N8O12]
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 [9.6900]
_cell_length_b [10.6200]
_cell_length_c [23.6524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C25SN2O3]
_chemical_formula_sum '[H96 C100 S4 N8 O12]'
_cell_volume [2232.1179]
_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 0.0519 0.0574 0.6567 1.0
H H1 4 0.0765 0.7253 0.5739 1.0
H H2 4 0.0841 0.1955 0.3111 1.0
H H3 4 0.0945 0.2298 0.0265 1.0
H H4 4 0.0991 0.5129 0.4741 1.0
H H5 4 0.0992 0.0067 0.2646 1.0
H H6 4 0.1564 0.6459 0.0989 1.0
H H7 4 0.1677 0.0243 0.4144 1.0
H H8 4 0.1812 0.2385 0.7802 1.0
H H9 4 0.1978 0.0724 0.2339 1.0
H H10 4 0.2130 0.7281 0.8442 1.0
H H11 4 0.2322 0.0811 0.9855 1.0
H H12 4 0.2435 0.7461 0.5820 1.0
H H13 4 0.2462 0.5230 0.5345 1.0
H H14 4 0.2501 0.1886 0.1380 1.0
H H15 4 0.2522 0.2080 0.6856 1.0
H H16 4 0.2534 0.1580 0.3307 1.0
H H17 4 0.2854 0.7389 0.7592 1.0
H H18 4 0.3267 0.1809 0.6390 1.0
H H19 4 0.3463 0.5648 0.0719 1.0
H H20 4 0.3970 0.6555 0.2026 1.0
H H21 4 0.4439 0.6018 0.6659 1.0
H H22 4 0.4458 0.5004 0.3909 1.0
H H23 4 0.4691 0.5253 0.7602 1.0
C C24 4 0.0171 0.0841 0.6159 1.0
C C25 4 0.0409 0.2105 0.5383 1.0
C C26 4 0.0647 0.5702 0.3555 1.0
C C27 4 0.0928 0.6650 0.0062 1.0
C C28 4 0.0983 0.1716 0.5990 1.0
C C29 4 0.1154 0.5353 0.9269 1.0
C C30 4 0.1184 0.0857 0.2484 1.0
C C31 4 0.1472 0.7143 0.0711 1.0
C C32 4 0.1633 0.1838 0.2969 1.0
C C33 4 0.1732 0.5733 0.9887 1.0
C C34 4 0.2065 0.5039 0.4912 1.0
C C35 4 0.2091 0.6235 0.3992 1.0
C C36 4 0.2450 0.2226 0.6445 1.0
C C37 4 0.2726 0.5926 0.4594 1.0
C C38 4 0.2869 0.7111 0.3705 1.0
C C39 4 0.3102 0.5214 0.0347 1.0
C C40 4 0.3400 0.6878 0.2747 1.0
C C41 4 0.3549 0.6419 0.3317 1.0
C C42 4 0.3943 0.0776 0.5334 1.0
C C43 4 0.4069 0.6242 0.2407 1.0
C C44 4 0.4355 0.5330 0.3529 1.0
C C45 4 0.4656 0.7326 0.4795 1.0
C C46 4 0.4707 0.6119 0.9105 1.0
C C47 4 0.4867 0.5168 0.2628 1.0
C C48 4 0.4988 0.5286 0.6812 1.0
S S49 4 0.3705 0.1858 0.4742 1.0
N N50 4 0.4051 0.7196 0.9208 1.0
N N51 4 0.4117 0.6431 0.5003 1.0
O O52 4 0.0035 0.5158 0.6352 1.0
O O53 4 0.0174 0.6304 0.3015 1.0
O O54 4 0.4226 0.5555 0.8619 1.0
]
|
[0.292,0.276,0.28,0.129,0.264,0.091,0.272,0.224,0.417,0.541,0.111,0.165,0.31,0.367,0.222,0.557,0.28,0.477,0.191,0.291,1.0,0.713,0.701,0.431,0.311,0.311,0.281,0.251,0.248,0.243,0.238,0.22,0.208,0.206,0.2,0.196,0.195,0.195,0.182,0.178]
|
COD
|
2226697
|
C24H18I2O2
|
data_[H144C192I16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [31.2220]
_cell_length_b [5.5684]
_cell_length_c [27.4450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C12IO]
_chemical_formula_sum '[H144 C192 I16 O16]'
_cell_volume [4186.0972]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0009 0.3007 0.0854 1.0
H H1 8 0.0333 0.4010 0.9889 1.0
H H2 8 0.0453 0.2518 0.3028 1.0
H H3 8 0.0690 0.4974 0.2578 1.0
H H4 8 0.1115 0.3217 0.2956 1.0
H H5 8 0.1216 0.3641 0.2089 1.0
H H6 8 0.1336 0.0679 0.4976 1.0
H H7 8 0.1589 0.1109 0.8212 1.0
H H8 8 0.1618 0.2401 0.4446 1.0
H H9 8 0.1720 0.4685 0.6779 1.0
H H10 8 0.1843 0.4052 0.0619 1.0
H H11 8 0.1879 0.2532 0.6119 1.0
H H12 8 0.1914 0.4526 0.3930 1.0
H H13 8 0.1971 0.0558 0.4891 1.0
H H14 8 0.2082 0.0539 0.2892 1.0
H H15 8 0.2158 0.1259 0.7194 1.0
H H16 8 0.2444 0.3288 0.0389 1.0
H H17 8 0.2486 0.0209 0.1324 1.0
C C18 8 0.0183 0.2529 0.3563 1.0
C C19 8 0.0196 0.3548 0.4012 1.0
C C20 8 0.0472 0.3284 0.3339 1.0
C C21 8 0.0527 0.4534 0.9280 1.0
C C22 8 0.0531 0.3419 0.9750 1.0
C C23 8 0.0791 0.4811 0.8580 1.0
C C24 8 0.0820 0.1518 0.9991 1.0
C C25 8 0.0836 0.3645 0.9070 1.0
C C26 8 0.1025 0.4894 0.2874 1.0
C C27 8 0.1138 0.0636 0.9801 1.0
C C28 8 0.1158 0.1698 0.9361 1.0
C C29 8 0.1354 0.3900 0.7698 1.0
C C30 8 0.1393 0.4975 0.7255 1.0
C C31 8 0.1613 0.1856 0.7923 1.0
C C32 8 0.1693 0.3974 0.7070 1.0
C C33 8 0.1805 0.0945 0.4498 1.0
C C34 8 0.1910 0.0865 0.7732 1.0
C C35 8 0.1952 0.1921 0.7316 1.0
C C36 8 0.2097 0.4860 0.5718 1.0
C C37 8 0.2115 0.2804 0.6009 1.0
C C38 8 0.2162 0.3405 0.4019 1.0
C C39 8 0.2173 0.1336 0.4302 1.0
C C40 8 0.2453 0.4703 0.0574 1.0
C C41 8 0.2477 0.1189 0.6134 1.0
I I42 8 0.0323 0.0293 0.6840 1.0
I I43 8 0.0810 0.0115 0.5672 1.0
O O44 8 0.1070 0.3913 0.8359 1.0
O O45 8 0.1479 0.1016 0.9185 1.0
]
|
[0.98,0.546,0.33,0.127,0.841,0.651,0.398,0.464,0.356,0.341,0.181,0.664,0.854,0.522,0.747,0.873,0.76,0.24,0.546,0.835,1.0,0.831,0.531,0.48,0.417,0.414,0.319,0.307,0.303,0.283,0.281,0.279,0.27,0.263,0.237,0.219,0.188,0.155,0.152,0.143]
|
COD
|
2237973
|
AsH16Li3O8S4
|
data_[Li12As4H64S16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.0360]
_cell_length_b [10.0640]
_cell_length_c [14.2640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3AsH16(SO2)4]
_chemical_formula_sum '[Li12 As4 H64 S16 O32]'
_cell_volume [1375.5209]
_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
[
Li Li0 4 0.0724 0.1168 0.9126 1.0
Li Li1 4 0.2821 0.2787 0.0102 1.0
Li Li2 2 0.5000 0.4016 0.2500 1.0
Li Li3 2 0.5000 0.5000 0.0000 1.0
As As4 2 0.0000 0.4027 0.2500 1.0
As As5 2 0.5000 0.0860 0.7500 1.0
H H6 4 0.0110 0.2753 0.0248 1.0
H H7 4 0.0167 0.3300 0.9459 1.0
H H8 4 0.0190 0.0806 0.1545 1.0
H H9 4 0.1288 0.0100 0.1790 1.0
H H10 4 0.1517 0.2744 0.8009 1.0
H H11 4 0.2329 0.1749 0.8220 1.0
H H12 4 0.2494 0.4564 0.4627 1.0
H H13 4 0.2680 0.0022 0.5406 1.0
H H14 4 0.2693 0.4923 0.5512 1.0
H H15 4 0.2703 0.3311 0.1804 1.0
H H16 4 0.2939 0.0280 0.9614 1.0
H H17 4 0.3423 0.2255 0.2010 1.0
H H18 4 0.3600 0.4629 0.8126 1.0
H H19 4 0.4761 0.4023 0.8345 1.0
H H20 4 0.4767 0.2304 0.4346 1.0
H H21 4 0.4789 0.2534 0.5225 1.0
S S22 4 0.1258 0.4685 0.6882 1.0
S S23 4 0.1356 0.2791 0.3607 1.0
S S24 4 0.3585 0.2091 0.6411 1.0
S S25 4 0.3707 0.0385 0.3115 1.0
O O26 4 0.0551 0.2765 0.9864 1.0
O O27 4 0.0567 0.0198 0.1365 1.0
O O28 4 0.1906 0.2261 0.8452 1.0
O O29 4 0.2558 0.0546 0.9997 1.0
O O30 4 0.2891 0.4895 0.0023 1.0
O O31 4 0.3373 0.2949 0.1728 1.0
O O32 4 0.4415 0.4725 0.8397 1.0
O O33 4 0.4874 0.2765 0.0191 1.0
]
|
[0.348,0.362,0.587,0.32,0.547,0.573,0.624,0.513,0.604,0.337,0.571,0.461,0.396,0.224,0.547,0.843,0.352,0.422,0.433,0.213,1.0,0.448,0.421,0.37,0.296,0.285,0.281,0.265,0.26,0.252,0.252,0.25,0.233,0.233,0.23,0.213,0.204,0.2,0.192,0.191]
|
COD
|
2236794
|
C10H10ClNO
|
data_[H80C80N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4938]
_cell_length_b [4.1237]
_cell_length_c [24.6361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C10NClO]
_chemical_formula_sum '[H80 C80 N8 Cl8 O8]'
_cell_volume [1899.7667]
_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 0.0006 0.3930 0.8241 1.0
H H1 8 0.0026 0.1261 0.0441 1.0
H H2 8 0.0058 0.0668 0.3962 1.0
H H3 8 0.0345 0.3882 0.4321 1.0
H H4 8 0.0374 0.2895 0.2086 1.0
H H5 8 0.0656 0.3711 0.7373 1.0
H H6 8 0.1723 0.2292 0.7341 1.0
H H7 8 0.1999 0.0344 0.4548 1.0
H H8 8 0.2034 0.3413 0.4184 1.0
H H9 8 0.2470 0.2972 0.3081 1.0
C C10 8 0.0026 0.2276 0.0791 1.0
C C11 8 0.0446 0.4887 0.7006 1.0
C C12 8 0.0735 0.3861 0.1130 1.0
C C13 8 0.0938 0.4757 0.6690 1.0
C C14 8 0.1246 0.4049 0.0897 1.0
C C15 8 0.1606 0.3230 0.6970 1.0
C C16 8 0.1903 0.4498 0.6167 1.0
C C17 8 0.2063 0.1064 0.4199 1.0
C C18 8 0.2092 0.3059 0.6724 1.0
C C19 8 0.2223 0.4986 0.5759 1.0
N N20 8 0.1808 0.3418 0.0292 1.0
Cl Cl21 8 0.1378 0.0593 0.8550 1.0
O O22 8 0.1170 0.2766 0.0364 1.0
]
|
[0.253,0.301,0.268,0.175,0.76,0.549,0.594,0.5,0.851,0.76,0.721,0.797,0.372,0.779,0.245,0.506,0.26,0.5,0.549,0.594,1.0,0.763,0.613,0.552,0.473,0.382,0.35,0.314,0.285,0.27,0.242,0.222,0.213,0.165,0.125,0.116,0.108,0.09,0.088,0.088]
|
COD
|
2201957
|
C5H9N5O6S
|
data_[H36C20S4N20O24]
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 [8.9940]
_cell_length_b [10.2020]
_cell_length_c [11.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C5SN5O6]
_chemical_formula_sum '[H36 C20 S4 N20 O24]'
_cell_volume [973.9108]
_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 0.0872 0.5038 0.6787 1.0
H H1 4 0.0981 0.7299 0.6518 1.0
H H2 4 0.1365 0.5181 0.1026 1.0
H H3 4 0.1615 0.0870 0.1073 1.0
H H4 4 0.2614 0.0980 0.4700 1.0
H H5 4 0.2857 0.0081 0.9708 1.0
H H6 4 0.3735 0.5618 0.8681 1.0
H H7 4 0.4380 0.1330 0.7250 1.0
H H8 4 0.4720 0.0070 0.7710 1.0
C C9 4 0.1860 0.5917 0.5716 1.0
C C10 4 0.2061 0.6855 0.0421 1.0
C C11 4 0.2576 0.0076 0.4796 1.0
C C12 4 0.2918 0.7030 0.9593 1.0
C C13 4 0.3272 0.6685 0.4234 1.0
S S14 4 0.1517 0.1889 0.7662 1.0
N N15 4 0.1396 0.0086 0.1254 1.0
N N16 4 0.1518 0.7151 0.5998 1.0
N N17 4 0.1859 0.5544 0.0550 1.0
N N18 4 0.2682 0.5720 0.4869 1.0
N N19 4 0.3218 0.5793 0.9210 1.0
O O20 4 0.0302 0.2130 0.2657 1.0
O O21 4 0.0749 0.0605 0.7272 1.0
O O22 4 0.2366 0.2284 0.6765 1.0
O O23 4 0.2560 0.1776 0.8936 1.0
O O24 4 0.3976 0.6408 0.3470 1.0
O O25 4 0.4915 0.5724 0.7609 1.0
]
|
[0.519,0.429,0.597,0.385,0.48,0.313,0.453,0.248,0.552,0.214,0.608,0.465,0.826,0.345,0.591,0.931,0.606,0.271,0.938,0.476,1.0,0.798,0.763,0.732,0.732,0.696,0.664,0.661,0.66,0.642,0.582,0.566,0.565,0.533,0.508,0.476,0.475,0.45,0.446,0.446]
|
COD
|
2208947
|
C16H16CuO7
|
data_[Cu8H128C128O56]
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 [Pbca]
_cell_length_a [11.7932]
_cell_length_b [17.9949]
_cell_length_c [15.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH16C16O7]
_chemical_formula_sum '[Cu8 H128 C128 O56]'
_cell_volume [3245.8023]
_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
[
Cu Cu0 8 0.0344 0.5836 0.8879 1.0
H H1 8 0.0191 0.2426 0.7972 1.0
H H2 8 0.0409 0.5459 0.5875 1.0
H H3 8 0.0493 0.2384 0.8969 1.0
H H4 8 0.0578 0.0784 0.1392 1.0
H H5 8 0.0580 0.2067 0.1292 1.0
H H6 8 0.0779 0.7380 0.6329 1.0
H H7 8 0.0873 0.0917 0.4577 1.0
H H8 8 0.1199 0.5416 0.6698 1.0
H H9 8 0.1312 0.6082 0.6043 1.0
H H10 8 0.1579 0.7106 0.2526 1.0
H H11 8 0.1608 0.1116 0.5356 1.0
H H12 8 0.1671 0.7363 0.4414 1.0
H H13 8 0.1719 0.0963 0.7932 1.0
H H14 8 0.1835 0.2339 0.5422 1.0
H H15 8 0.2278 0.1384 0.3433 1.0
H H16 8 0.2443 0.0128 0.3428 1.0
C C17 8 0.0037 0.7426 0.1451 1.0
C C18 8 0.0641 0.5476 0.1910 1.0
C C19 8 0.0756 0.6264 0.1953 1.0
C C20 8 0.1107 0.1793 0.0975 1.0
C C21 8 0.1110 0.1019 0.1039 1.0
C C22 8 0.1156 0.5560 0.6094 1.0
C C23 8 0.1256 0.0732 0.7521 1.0
C C24 8 0.1334 0.5050 0.2485 1.0
C C25 8 0.1516 0.6591 0.2511 1.0
C C26 8 0.1590 0.7123 0.9418 1.0
C C27 8 0.1853 0.2145 0.0462 1.0
C C28 8 0.1889 0.0601 0.0586 1.0
C C29 8 0.2108 0.5410 0.3055 1.0
C C30 8 0.2202 0.6156 0.3062 1.0
C C31 8 0.2281 0.5951 0.0039 1.0
C C32 8 0.2328 0.6739 0.9977 1.0
O O33 8 0.0063 0.6640 0.1401 1.0
O O34 8 0.0087 0.0197 0.3631 1.0
O O35 8 0.0655 0.1154 0.7078 1.0
O O36 8 0.0838 0.6872 0.8925 1.0
O O37 8 0.1017 0.0989 0.5114 1.0
O O38 8 0.1560 0.5535 0.9634 1.0
O O39 8 0.1972 0.5149 0.5599 1.0
]
|
[0.361,0.288,0.109,0.538,0.118,0.323,0.337,0.128,0.243,0.453,0.331,0.218,0.39,0.428,0.426,0.482,0.274,0.152,0.235,0.617,1.0,0.921,0.485,0.445,0.381,0.342,0.304,0.282,0.268,0.261,0.257,0.256,0.24,0.237,0.23,0.181,0.18,0.179,0.168,0.167]
|
COD
|
2206794
|
C20H26O4
|
data_[H52C40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9120]
_cell_length_b [10.7510]
_cell_length_c [12.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13(C5O)2]
_chemical_formula_sum '[H52 C40 O8]'
_cell_volume [874.0297]
_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 0.0006 0.9349 0.6657 1.0
H H1 2 0.0090 0.0644 0.8237 1.0
H H2 2 0.0217 0.2496 0.4322 1.0
H H3 2 0.0217 0.8269 0.7552 1.0
H H4 2 0.0241 0.3394 0.6089 1.0
H H5 2 0.0838 0.4780 0.8896 1.0
H H6 2 0.0942 0.8667 0.9346 1.0
H H7 2 0.1261 0.5992 0.8270 1.0
H H8 2 0.1263 0.1171 0.9409 1.0
H H9 2 0.1383 0.0664 0.5747 1.0
H H10 2 0.1695 0.4685 0.7805 1.0
H H11 2 0.1751 0.7008 0.6475 1.0
H H12 2 0.1813 0.1604 0.8280 1.0
H H13 2 0.2460 0.1572 0.6706 1.0
H H14 2 0.2577 0.9226 0.0339 1.0
H H15 2 0.2858 0.6375 0.1138 1.0
H H16 2 0.3120 0.8153 0.9584 1.0
H H17 2 0.3207 0.4643 0.2343 1.0
H H18 2 0.3343 0.1336 0.5639 1.0
H H19 2 0.3507 0.5861 0.3073 1.0
H H20 2 0.3705 0.8445 0.7853 1.0
H H21 2 0.3806 0.5197 0.4670 1.0
H H22 2 0.4194 0.4629 0.0450 1.0
H H23 2 0.4880 0.3288 0.3752 1.0
H H24 2 0.4893 0.0832 0.9957 1.0
H H25 2 0.4995 0.6838 0.1739 1.0
C C26 2 0.0823 0.5144 0.8169 1.0
C C27 2 0.0851 0.8670 0.7008 1.0
C C28 2 0.1089 0.7744 0.6107 1.0
C C29 2 0.1208 0.8487 0.4099 1.0
C C30 2 0.1232 0.0104 0.2551 1.0
C C31 2 0.1367 0.0916 0.8663 1.0
C C32 2 0.2053 0.9389 0.3431 1.0
C C33 2 0.2258 0.8248 0.5299 1.0
C C34 2 0.2322 0.8883 0.9585 1.0
C C35 2 0.2651 0.0964 0.6159 1.0
C C36 2 0.2785 0.0970 0.2364 1.0
C C37 2 0.2845 0.9853 0.8762 1.0
C C38 2 0.2879 0.9184 0.7626 1.0
C C39 2 0.3878 0.9874 0.6775 1.0
C C40 2 0.4081 0.5349 0.2570 1.0
C C41 2 0.4154 0.9728 0.3833 1.0
C C42 2 0.4183 0.6104 0.1516 1.0
C C43 2 0.4197 0.8922 0.5853 1.0
C C44 2 0.4789 0.4558 0.4986 1.0
C C45 2 0.4942 0.0333 0.9295 1.0
O O46 2 0.2375 0.7367 0.4412 1.0
O O47 2 0.2699 0.1808 0.1698 1.0
O O48 2 0.4365 0.3808 0.5925 1.0
O O49 2 0.4537 0.0718 0.3153 1.0
]
|
[0.172,0.183,0.083,0.249,0.201,0.269,0.375,0.32,0.261,0.567,0.216,0.235,0.146,0.458,0.488,0.268,0.261,0.439,0.457,0.191,1.0,0.783,0.357,0.348,0.337,0.325,0.319,0.29,0.275,0.252,0.246,0.245,0.231,0.205,0.182,0.181,0.168,0.16,0.148,0.143]
|
COD
|
2217797
|
C13H13NO6S
|
data_[H52C52S4N4O24]
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 [6.8917]
_cell_length_b [24.1814]
_cell_length_c [8.2861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13SNO6]
_chemical_formula_sum '[H52 C52 S4 N4 O24]'
_cell_volume [1367.8605]
_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 0.0008 0.5906 0.8927 1.0
H H1 4 0.0128 0.6545 0.9428 1.0
H H2 4 0.0685 0.5210 0.3456 1.0
H H3 4 0.1526 0.6305 0.8204 1.0
H H4 4 0.2164 0.5403 0.6107 1.0
H H5 4 0.2371 0.5384 0.1234 1.0
H H6 4 0.2544 0.7490 0.4785 1.0
H H7 4 0.2711 0.2216 0.3643 1.0
H H8 4 0.3298 0.7135 0.6378 1.0
H H9 4 0.3793 0.6939 0.4636 1.0
H H10 4 0.3914 0.1893 0.5143 1.0
H H11 4 0.4719 0.0789 0.8425 1.0
H H12 4 0.4800 0.1952 0.3464 1.0
C C13 4 0.0222 0.6281 0.8544 1.0
C C14 4 0.0253 0.6709 0.3423 1.0
C C15 4 0.1291 0.1414 0.7862 1.0
C C16 4 0.1613 0.1384 0.1749 1.0
C C17 4 0.1968 0.5362 0.3631 1.0
C C18 4 0.2364 0.1100 0.0570 1.0
C C19 4 0.2808 0.7116 0.5212 1.0
C C20 4 0.2847 0.5481 0.5212 1.0
C C21 4 0.2957 0.5465 0.2314 1.0
C C22 4 0.3594 0.1905 0.3954 1.0
C C23 4 0.4276 0.0827 0.0809 1.0
C C24 4 0.4701 0.5710 0.5492 1.0
C C25 4 0.4828 0.5691 0.2613 1.0
S S26 4 0.3723 0.0797 0.3944 1.0
N N27 4 0.2622 0.1381 0.3366 1.0
O O28 4 0.0967 0.6880 0.2273 1.0
O O29 4 0.1014 0.6794 0.4972 1.0
O O30 4 0.1272 0.1016 0.9053 1.0
O O31 4 0.2249 0.0374 0.3823 1.0
O O32 4 0.2420 0.1794 0.8014 1.0
O O33 4 0.4912 0.0888 0.5469 1.0
]
|
[0.802,0.49,0.757,0.785,0.424,0.285,0.411,0.541,0.298,0.323,0.235,0.767,0.355,0.763,0.392,0.301,0.193,0.804,0.31,0.663,1.0,0.812,0.723,0.518,0.414,0.381,0.359,0.356,0.354,0.341,0.316,0.302,0.296,0.292,0.289,0.273,0.243,0.239,0.232,0.231]
|
COD
|
2205134
|
C14H26N4O7
|
data_[H52C28N8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.3370]
_cell_length_b [5.3977]
_cell_length_c [14.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H26C14N4O7]
_chemical_formula_sum '[H52 C28 N8 O14]'
_cell_volume [968.7990]
_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 0.0080 0.7470 0.2910 1.0
H H1 2 0.0150 0.9490 0.8480 1.0
H H2 2 0.0200 0.1890 0.8750 1.0
H H3 2 0.0230 0.7530 0.4068 1.0
H H4 2 0.0817 0.1391 0.3035 1.0
H H5 2 0.1037 0.5995 0.7291 1.0
H H6 2 0.1069 0.1260 0.4189 1.0
H H7 2 0.1167 0.9313 0.0164 1.0
H H8 2 0.1420 0.6380 0.1401 1.0
H H9 2 0.1710 0.0491 0.1849 1.0
H H10 2 0.1767 0.2185 0.7890 1.0
H H11 2 0.1784 0.1422 0.6838 1.0
H H12 2 0.2343 0.8963 0.9258 1.0
H H13 2 0.2350 0.7750 0.5120 1.0
H H14 2 0.2534 0.3540 0.7436 1.0
H H15 2 0.2560 0.6030 0.1441 1.0
H H16 2 0.2912 0.0113 0.1959 1.0
H H17 2 0.2923 0.0032 0.0324 1.0
H H18 2 0.3084 0.7250 0.0094 1.0
H H19 2 0.3738 0.3286 0.5196 1.0
H H20 2 0.3748 0.8584 0.7565 1.0
H H21 2 0.4280 0.5595 0.5833 1.0
H H22 2 0.4280 0.5970 0.3220 1.0
H H23 2 0.4439 0.8584 0.8697 1.0
H H24 2 0.4471 0.6300 0.8031 1.0
H H25 2 0.4717 0.4558 0.5023 1.0
C C26 2 0.0983 0.0277 0.3599 1.0
C C27 2 0.0988 0.4667 0.6810 1.0
C C28 2 0.1000 0.5753 0.9613 1.0
C C29 2 0.1149 0.5792 0.5893 1.0
C C30 2 0.1638 0.7871 0.0257 1.0
C C31 2 0.1846 0.2782 0.7287 1.0
C C32 2 0.1992 0.8937 0.3714 1.0
C C33 2 0.2290 0.9303 0.2024 1.0
C C34 2 0.2528 0.8477 0.3074 1.0
C C35 2 0.2584 0.8595 0.9956 1.0
C C36 2 0.3352 0.6503 0.4436 1.0
C C37 2 0.4087 0.4838 0.5189 1.0
C C38 2 0.4413 0.8071 0.8047 1.0
C C39 2 0.4692 0.4223 0.2189 1.0
N N40 2 0.0085 0.8471 0.3445 1.0
N N41 2 0.1988 0.7133 0.1330 1.0
N N42 2 0.2536 0.7685 0.4574 1.0
N N43 2 0.3388 0.6967 0.3537 1.0
O O44 2 0.0121 0.5929 0.1733 1.0
O O45 2 0.0488 0.6309 0.8728 1.0
O O46 2 0.0556 0.5158 0.5056 1.0
O O47 2 0.1039 0.3681 0.9984 1.0
O O48 2 0.1928 0.7257 0.6099 1.0
O O49 2 0.3785 0.4044 0.1619 1.0
O O50 2 0.4936 0.5357 0.3022 1.0
]
|
[0.569,0.791,0.199,0.446,0.221,0.263,0.221,0.61,0.598,0.402,0.188,0.363,0.665,0.74,0.39,0.454,0.287,0.39,0.501,0.363,1.0,0.955,0.94,0.703,0.577,0.533,0.53,0.516,0.445,0.424,0.413,0.399,0.39,0.379,0.375,0.317,0.299,0.273,0.271,0.271]
|
COD
|
2215317
|
C4H8N2O3
|
data_[H16C8N4O6]
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 [5.0622]
_cell_length_b [6.7001]
_cell_length_c [8.0543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H8C4N2O3]
_chemical_formula_sum '[H16 C8 N4 O6]'
_cell_volume [273.0586]
_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 0.0340 0.2730 0.2370 1.0
H H1 2 0.0510 0.5790 0.0220 1.0
H H2 2 0.1020 0.9160 0.2310 1.0
H H3 2 0.1510 0.1120 0.8290 1.0
H H4 2 0.3530 0.4510 0.3910 1.0
H H5 2 0.4200 0.9510 0.2830 1.0
H H6 2 0.4370 0.7870 0.6200 1.0
H H7 2 0.4580 0.3930 0.2120 1.0
C C8 2 0.0645 0.1617 0.4803 1.0
C C9 2 0.1734 0.2065 0.3083 1.0
C C10 2 0.2553 0.0114 0.2244 1.0
C C11 2 0.3218 0.0440 0.0438 1.0
N N12 2 0.1172 0.0801 0.9399 1.0
N N13 2 0.4009 0.3459 0.3248 1.0
O O14 2 0.1823 0.6359 0.5177 1.0
O O15 2 0.2240 0.1487 0.5998 1.0
O O16 2 0.4474 0.5384 0.0034 1.0
]
|
[0.295,0.416,0.387,0.32,0.233,0.623,0.244,0.356,0.245,0.375,0.417,0.907,0.652,0.443,0.5,0.954,0.507,0.558,0.371,0.834,1.0,0.955,0.716,0.629,0.463,0.44,0.432,0.355,0.352,0.342,0.322,0.25,0.244,0.226,0.223,0.204,0.189,0.182,0.177,0.164]
|
COD
|
1529231
|
C8H11KN2O2S
|
data_[K4H44C32S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2541]
_cell_length_b [14.7390]
_cell_length_c [16.6350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KH11C8S(NO)2]
_chemical_formula_sum '[K4 H44 C32 S4 N8 O8]'
_cell_volume [1043.0341]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0921 0.8738 0.8719 1.0
H H1 4 0.0156 0.8979 0.6248 1.0
H H2 4 0.0545 0.2945 0.1916 1.0
H H3 4 0.0679 0.6630 0.4324 1.0
H H4 4 0.1093 0.1601 0.7348 1.0
H H5 4 0.1111 0.3953 0.1654 1.0
H H6 4 0.1218 0.9371 0.5415 1.0
H H7 4 0.1411 0.3036 0.9822 1.0
H H8 4 0.1475 0.6176 0.5152 1.0
H H9 4 0.1672 0.0593 0.7609 1.0
H H10 4 0.1869 0.8431 0.3651 1.0
H H11 4 0.1996 0.2892 0.4821 1.0
C C12 4 0.0089 0.3216 0.3756 1.0
C C13 4 0.0457 0.8512 0.3207 1.0
C C14 4 0.0597 0.4241 0.9251 1.0
C C15 4 0.1107 0.4801 0.3374 1.0
C C16 4 0.1740 0.3372 0.4464 1.0
C C17 4 0.1981 0.5798 0.9663 1.0
C C18 4 0.2291 0.8840 0.2476 1.0
C C19 4 0.2349 0.6445 0.4676 1.0
S S20 4 0.0837 0.5669 0.2710 1.0
N N21 4 0.0284 0.8980 0.1761 1.0
N N22 4 0.2240 0.5097 0.9072 1.0
O O23 4 0.0621 0.5605 0.0310 1.0
O O24 4 0.1072 0.7478 0.1462 1.0
]
|
[0.36,0.36,0.268,0.301,0.301,0.239,0.261,0.605,0.089,0.268,0.133,0.472,0.432,0.432,0.365,0.446,0.426,0.241,0.51,0.498,1.0,0.99,0.9,0.686,0.685,0.628,0.574,0.521,0.489,0.469,0.46,0.447,0.383,0.382,0.382,0.379,0.373,0.362,0.358,0.346]
|
COD
|
2210494
|
C18H15BrClN3O2
|
data_[H60C72Br4N12Cl4O8]
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 [P2_1/c]
_cell_length_a [7.0550]
_cell_length_b [8.0580]
_cell_length_c [31.2849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C18BrN3ClO2]
_chemical_formula_sum '[H60 C72 Br4 N12 Cl4 O8]'
_cell_volume [1743.9760]
_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 0.0118 0.1377 0.4220 1.0
H H1 4 0.0451 0.1036 0.7362 1.0
H H2 4 0.0557 0.6065 0.1585 1.0
H H3 4 0.0762 0.0411 0.5855 1.0
H H4 4 0.0933 0.1796 0.1918 1.0
H H5 4 0.0998 0.5606 0.0441 1.0
H H6 4 0.1151 0.7058 0.6613 1.0
H H7 4 0.1551 0.0889 0.0099 1.0
H H8 4 0.2096 0.6710 0.1982 1.0
H H9 4 0.2419 0.0703 0.8036 1.0
H H10 4 0.2944 0.6472 0.9842 1.0
H H11 4 0.3264 0.1697 0.9535 1.0
H H12 4 0.3383 0.5074 0.7149 1.0
H H13 4 0.3730 0.1745 0.1358 1.0
H H14 4 0.4790 0.5095 0.2149 1.0
C C15 4 0.0943 0.5678 0.0745 1.0
C C16 4 0.1433 0.1797 0.7458 1.0
C C17 4 0.1605 0.6828 0.1675 1.0
C C18 4 0.1715 0.1907 0.2192 1.0
C C19 4 0.2391 0.1201 0.0742 1.0
C C20 4 0.2524 0.1325 0.0314 1.0
C C21 4 0.2582 0.1611 0.7863 1.0
C C22 4 0.2785 0.6396 0.0991 1.0
C C23 4 0.3156 0.0777 0.2334 1.0
C C24 4 0.3826 0.1832 0.1066 1.0
C C25 4 0.3997 0.2205 0.3014 1.0
C C26 4 0.4122 0.2105 0.0197 1.0
C C27 4 0.4238 0.2182 0.9740 1.0
C C28 4 0.4263 0.7061 0.0829 1.0
C C29 4 0.4278 0.0894 0.2751 1.0
C C30 4 0.4325 0.2307 0.8811 1.0
C C31 4 0.4422 0.7239 0.9478 1.0
C C32 4 0.4600 0.7410 0.9049 1.0
Br Br33 4 0.2672 0.6535 0.8600 1.0
N N34 4 0.3157 0.6470 0.1434 1.0
N N35 4 0.4347 0.7096 0.0390 1.0
N N36 4 0.4874 0.7389 0.1561 1.0
Cl Cl37 4 0.0382 0.0258 0.0889 1.0
O O38 4 0.2726 0.1693 0.8796 1.0
O O39 4 0.2872 0.6462 0.9577 1.0
]
|
[0.283,0.245,0.289,0.284,0.211,0.388,0.285,0.262,0.128,0.291,0.584,0.28,0.425,0.269,0.142,0.452,0.4,0.38,0.383,0.376,1.0,0.843,0.816,0.693,0.659,0.577,0.564,0.509,0.481,0.471,0.459,0.445,0.436,0.409,0.402,0.371,0.342,0.341,0.338,0.33]
|
COD
|
2104205
|
F5H8N2NbO
|
data_[Nb8H64N16O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
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 [Cc]
_cell_length_a [20.3388]
_cell_length_b [5.9804]
_cell_length_c [14.3384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NbH8N2OF5]
_chemical_formula_sum '[Nb8 H64 N16 O8 F40]'
_cell_volume [1239.2819]
_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
[
Nb Nb0 4 0.1997 0.2493 0.4587 1.0
Nb Nb1 4 0.4513 0.7493 0.4112 1.0
H H2 4 0.0004 0.1672 0.7818 1.0
H H3 4 0.1456 0.1593 0.0733 1.0
H H4 4 0.1711 0.6802 0.2864 1.0
H H5 4 0.1808 0.3716 0.0975 1.0
H H6 4 0.2037 0.2749 0.7256 1.0
H H7 4 0.2144 0.8905 0.3142 1.0
H H8 4 0.2175 0.2344 0.2009 1.0
H H9 4 0.2405 0.1936 0.1305 1.0
H H10 4 0.2611 0.6900 0.3606 1.0
H H11 4 0.3830 0.1909 0.5025 1.0
H H12 4 0.4183 0.3245 0.2485 1.0
H H13 4 0.4246 0.2374 0.1605 1.0
H H14 4 0.4362 0.3728 0.5663 1.0
H H15 4 0.4391 0.2087 0.6344 1.0
H H16 4 0.4674 0.1299 0.2768 1.0
H H17 4 0.4802 0.1702 0.5861 1.0
N N18 4 0.1953 0.2426 0.1225 1.0
N N19 4 0.2131 0.7470 0.2991 1.0
N N20 4 0.4384 0.2423 0.5796 1.0
N N21 4 0.4512 0.2595 0.2380 1.0
O O22 4 0.1840 0.2885 0.5621 1.0
O O23 4 0.4694 0.2153 0.8116 1.0
F F24 4 0.0385 0.4652 0.5468 1.0
F F25 4 0.0426 0.0170 0.5247 1.0
F F26 4 0.1083 0.0157 0.3436 1.0
F F27 4 0.1117 0.4743 0.3269 1.0
F F28 4 0.2338 0.2069 0.3490 1.0
F F29 4 0.2893 0.0061 0.5585 1.0
F F30 4 0.2957 0.4759 0.5411 1.0
F F31 4 0.3569 0.0288 0.8293 1.0
F F32 4 0.3632 0.4914 0.8119 1.0
F F33 4 0.4180 0.3000 0.0215 1.0
]
|
[0.438,0.392,0.81,0.867,0.391,0.391,0.457,0.685,0.36,0.623,0.457,0.613,0.569,0.673,0.51,0.859,0.855,0.753,0.178,0.225,1.0,0.479,0.478,0.446,0.391,0.373,0.338,0.332,0.316,0.316,0.313,0.308,0.304,0.302,0.301,0.279,0.274,0.268,0.264,0.258]
|
COD
|
2202977
|
C16H21NO3
|
data_[H84C64N4O12]
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 [6.2061]
_cell_length_b [14.0232]
_cell_length_c [15.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C16NO3]
_chemical_formula_sum '[H84 C64 N4 O12]'
_cell_volume [1351.3407]
_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 0.0000 0.1715 0.3367 1.0
H H1 4 0.0134 0.5527 0.6630 1.0
H H2 4 0.0158 0.7224 0.4099 1.0
H H3 4 0.0474 0.5768 0.4952 1.0
H H4 4 0.0688 0.2191 0.2538 1.0
H H5 4 0.0812 0.1759 0.4785 1.0
H H6 4 0.0920 0.5481 0.8695 1.0
H H7 4 0.1447 0.5058 0.9652 1.0
H H8 4 0.1813 0.7230 0.2342 1.0
H H9 4 0.2238 0.0946 0.1427 1.0
H H10 4 0.2528 0.1634 0.5677 1.0
H H11 4 0.2813 0.5949 0.9403 1.0
H H12 4 0.3000 0.6615 0.5597 1.0
H H13 4 0.3260 0.6296 0.7996 1.0
H H14 4 0.3412 0.6205 0.1557 1.0
H H15 4 0.3612 0.1919 0.1610 1.0
H H16 4 0.3623 0.2147 0.4178 1.0
H H17 4 0.4022 0.6318 0.4131 1.0
H H18 4 0.4412 0.0424 0.0570 1.0
H H19 4 0.4635 0.1692 0.8029 1.0
H H20 4 0.4749 0.7182 0.9906 1.0
C C21 4 0.0001 0.6381 0.5183 1.0
C C22 4 0.0472 0.6844 0.2250 1.0
C C23 4 0.0991 0.2032 0.0569 1.0
C C24 4 0.1347 0.0728 0.8542 1.0
C C25 4 0.1788 0.1178 0.9299 1.0
C C26 4 0.1958 0.2086 0.5206 1.0
C C27 4 0.2085 0.5350 0.9194 1.0
C C28 4 0.2462 0.5381 0.2479 1.0
C C29 4 0.2782 0.0495 0.7932 1.0
C C30 4 0.2845 0.1491 0.1151 1.0
C C31 4 0.3666 0.5618 0.1858 1.0
C C32 4 0.3837 0.2423 0.4764 1.0
C C33 4 0.4359 0.5870 0.7881 1.0
C C34 4 0.4384 0.1100 0.7734 1.0
C C35 4 0.4468 0.1129 0.0595 1.0
C C36 4 0.4735 0.5017 0.8320 1.0
N N37 4 0.3950 0.1520 0.9702 1.0
O O38 4 0.0898 0.5963 0.2705 1.0
O O39 4 0.1832 0.6809 0.5733 1.0
O O40 4 0.3651 0.0286 0.3948 1.0
]
|
[0.282,0.22,0.308,0.189,0.265,0.438,0.375,0.393,0.458,0.232,0.254,0.198,0.198,0.952,0.543,0.654,0.58,0.326,0.467,0.385,1.0,0.926,0.903,0.69,0.509,0.46,0.433,0.421,0.378,0.352,0.3,0.268,0.26,0.243,0.239,0.225,0.195,0.193,0.188,0.184]
|
COD
|
2223046
|
C44H60N4NiO4P2S4
|
data_[Ni1P2H60C44S4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0044]
_cell_length_b [10.0996]
_cell_length_c [16.4004]
_cell_angle_alpha [80.4180]
_cell_angle_beta [81.3330]
_cell_angle_gamma [69.8360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiP2H60C44S4(NO)4]
_chemical_formula_sum '[Ni1 P2 H60 C44 S4 N4 O4]'
_cell_volume [1220.9528]
_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
[
Ni Ni0 1 0.5000 0.5000 0.5000 1.0
P P1 2 0.2504 0.2143 0.7103 1.0
H H2 2 0.0213 0.2641 0.9712 1.0
H H3 2 0.0213 0.3544 0.0402 1.0
H H4 2 0.0998 0.7719 0.5978 1.0
H H5 2 0.1264 0.6972 0.4714 1.0
H H6 2 0.1387 0.4131 0.3418 1.0
H H7 2 0.1432 0.9671 0.4936 1.0
H H8 2 0.1433 0.9634 0.2621 1.0
H H9 2 0.1640 0.5447 0.7882 1.0
H H10 2 0.1723 0.8178 0.4076 1.0
H H11 2 0.1767 0.8608 0.9637 1.0
H H12 2 0.1864 0.6155 0.3436 1.0
H H13 2 0.1985 0.2387 0.0103 1.0
H H14 2 0.2055 0.8010 0.6621 1.0
H H15 2 0.2137 0.1288 0.1618 1.0
H H16 2 0.2336 0.4791 0.1223 1.0
H H17 2 0.2426 0.0087 0.5556 1.0
H H18 2 0.2515 0.0258 0.8630 1.0
H H19 2 0.2639 0.6498 0.6332 1.0
H H20 2 0.2803 0.2713 0.3157 1.0
H H21 2 0.2948 0.4180 0.2723 1.0
H H22 2 0.3046 0.7151 0.1032 1.0
H H23 2 0.3355 0.9768 0.4665 1.0
H H24 2 0.3383 0.6574 0.8310 1.0
H H25 2 0.3640 0.6542 0.3247 1.0
H H26 2 0.3644 0.4555 0.0407 1.0
H H27 2 0.4016 0.3415 0.1192 1.0
H H28 2 0.4060 0.1994 0.4763 1.0
H H29 2 0.4540 0.7250 0.4405 1.0
H H30 2 0.4774 0.8308 0.1428 1.0
H H31 2 0.4977 0.1572 0.3891 1.0
C C32 2 0.0265 0.1519 0.0877 1.0
C C33 2 0.0599 0.0479 0.7908 1.0
C C34 2 0.0710 0.2625 0.0212 1.0
C C35 2 0.0778 0.9987 0.2164 1.0
C C36 2 0.1113 0.8960 0.9179 1.0
C C37 2 0.1198 0.0978 0.1561 1.0
C C38 2 0.1568 0.9954 0.8578 1.0
C C39 2 0.2158 0.7501 0.6161 1.0
C C40 2 0.2199 0.7204 0.4331 1.0
C C41 2 0.2575 0.9514 0.5121 1.0
C C42 2 0.2623 0.3675 0.3237 1.0
C C43 2 0.2706 0.4916 0.8107 1.0
C C44 2 0.2860 0.6213 0.3682 1.0
C C45 2 0.3266 0.3471 0.8188 1.0
C C46 2 0.3396 0.7936 0.5453 1.0
C C47 2 0.3564 0.4413 0.1003 1.0
C C48 2 0.3760 0.5587 0.8366 1.0
C C49 2 0.3764 0.3675 0.3884 1.0
C C50 2 0.4129 0.6620 0.1242 1.0
C C51 2 0.4665 0.5173 0.1301 1.0
C C52 2 0.4795 0.2249 0.4278 1.0
C C53 2 0.4849 0.2680 0.8515 1.0
S S54 2 0.1929 0.3657 0.6172 1.0
S S55 2 0.4832 0.0663 0.7001 1.0
N N56 2 0.3765 0.7021 0.4773 1.0
N N57 2 0.3850 0.4811 0.4105 1.0
O O58 2 0.0865 0.1517 0.7276 1.0
O O59 2 0.2163 0.2798 0.7975 1.0
]
|
[0.202,0.262,0.193,0.139,0.251,0.296,0.114,0.208,0.335,0.333,0.291,0.237,0.424,0.437,0.268,0.223,0.325,0.345,0.498,0.523,1.0,0.688,0.633,0.623,0.607,0.592,0.481,0.448,0.412,0.336,0.319,0.296,0.285,0.281,0.258,0.242,0.242,0.238,0.23,0.215]
|
COD
|
2020860
|
C16H18N4O6
|
data_[H36C32N8O12]
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 [14.2040]
_cell_length_b [6.9634]
_cell_length_c [8.4505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8N2O3]
_chemical_formula_sum '[H36 C32 N8 O12]'
_cell_volume [828.4055]
_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 0.0694 0.1600 0.1545 1.0
H H1 4 0.0699 0.7010 0.1705 1.0
H H2 4 0.1917 0.1549 0.0011 1.0
H H3 4 0.2661 0.5202 0.7951 1.0
H H4 4 0.2831 0.6240 0.3930 1.0
H H5 4 0.3000 0.1842 0.3561 1.0
H H6 4 0.3405 0.0006 0.4486 1.0
H H7 4 0.3914 0.6790 0.6187 1.0
H H8 4 0.4586 0.1238 0.7464 1.0
C C9 4 0.0589 0.0712 0.6831 1.0
C C10 4 0.1678 0.6139 0.0408 1.0
C C11 4 0.1684 0.2293 0.5344 1.0
C C12 4 0.2063 0.0646 0.4891 1.0
C C13 4 0.2853 0.0566 0.3882 1.0
C C14 4 0.4099 0.5333 0.4186 1.0
C C15 4 0.4350 0.6071 0.5708 1.0
C C16 4 0.4752 0.0738 0.8484 1.0
N N17 4 0.0961 0.2330 0.6287 1.0
N N18 4 0.0964 0.5963 0.1364 1.0
O O19 4 0.0059 0.5724 0.7318 1.0
O O20 4 0.1922 0.7236 0.5058 1.0
O O21 4 0.3216 0.5616 0.3333 1.0
]
|
[0.202,0.384,0.811,0.324,0.763,0.6,0.496,0.579,0.811,0.456,0.974,0.32,0.568,0.236,0.985,0.744,0.315,0.657,0.763,0.8,1.0,0.824,0.645,0.59,0.44,0.42,0.408,0.357,0.355,0.328,0.292,0.272,0.24,0.232,0.231,0.221,0.197,0.179,0.179,0.174]
|
COD
|
2019692
|
C18H4CuF10N2O4
|
data_[Cu2H8C36N4O8F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8046]
_cell_length_b [13.0720]
_cell_length_c [15.3570]
_cell_angle_alpha [89.7850]
_cell_angle_beta [89.6600]
_cell_angle_gamma [86.6660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH4C18N2(O2F5)2]
_chemical_formula_sum '[Cu2 H8 C36 N4 O8 F20]'
_cell_volume [962.8526]
_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 0.2612 0.7494 0.4809 1.0
H H1 2 0.1610 0.5438 0.4032 1.0
H H2 2 0.1832 0.1280 0.4232 1.0
H H3 2 0.3055 0.3747 0.4241 1.0
H H4 2 0.3554 0.9623 0.4064 1.0
C C5 2 0.0175 0.7159 0.2297 1.0
C C6 2 0.0415 0.1981 0.2084 1.0
C C7 2 0.0531 0.6115 0.8637 1.0
C C8 2 0.0615 0.8305 0.1112 1.0
C C9 2 0.1049 0.0763 0.4552 1.0
C C10 2 0.1147 0.3164 0.0952 1.0
C C11 2 0.1260 0.7306 0.7470 1.0
C C12 2 0.1313 0.1026 0.8511 1.0
C C13 2 0.1369 0.7396 0.1511 1.0
C C14 2 0.1641 0.2212 0.1304 1.0
C C15 2 0.1708 0.6354 0.7847 1.0
C C16 2 0.1767 0.2190 0.7285 1.0
C C17 2 0.2094 0.9763 0.4454 1.0
C C18 2 0.2461 0.1279 0.7718 1.0
C C19 2 0.2476 0.7541 0.6589 1.0
C C20 2 0.2909 0.2436 0.6398 1.0
C C21 2 0.3009 0.5272 0.4432 1.0
C C22 2 0.3877 0.4251 0.4559 1.0
N N23 2 0.1068 0.8995 0.4901 1.0
N N24 2 0.4137 0.6017 0.4871 1.0
O O25 2 0.1077 0.7214 0.5956 1.0
O O26 2 0.1360 0.2857 0.5853 1.0
O O27 2 0.4520 0.7813 0.3723 1.0
O O28 2 0.4588 0.7989 0.6525 1.0
F F29 2 0.0892 0.1048 0.2431 1.0
F F30 2 0.0936 0.6248 0.2652 1.0
F F31 2 0.1025 0.5183 0.8986 1.0
F F32 2 0.1780 0.8540 0.0353 1.0
F F33 2 0.2053 0.0142 0.8899 1.0
F F34 2 0.2351 0.3380 0.0188 1.0
F F35 2 0.3248 0.6741 0.1139 1.0
F F36 2 0.3298 0.1506 0.0895 1.0
F F37 2 0.3344 0.5638 0.7437 1.0
F F38 2 0.4284 0.0584 0.7362 1.0
]
|
[0.279,0.282,0.311,0.151,0.314,0.466,0.468,0.455,0.452,0.549,0.192,0.356,0.224,0.526,0.447,0.506,0.535,0.25,0.225,0.449,1.0,0.38,0.357,0.351,0.34,0.333,0.321,0.306,0.255,0.236,0.232,0.229,0.227,0.22,0.216,0.21,0.206,0.183,0.18,0.179]
|
COD
|
2228716
|
C30H76Ag2B20N2P4S2
|
data_[Ag4B40P8H152C60S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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
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 [7.8075]
_cell_length_b [34.2200]
_cell_length_c [10.8589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgB10P2H38C15SN]
_chemical_formula_sum '[Ag4 B40 P8 H152 C60 S4 N4]'
_cell_volume [2682.2180]
_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 0.3528 0.5749 0.4640 1.0
B B1 4 0.0291 0.6769 0.1309 1.0
B B2 4 0.0327 0.1974 0.0840 1.0
B B3 4 0.0553 0.2335 0.2055 1.0
B B4 4 0.0952 0.1516 0.1673 1.0
B B5 4 0.1018 0.7215 0.2165 1.0
B B6 4 0.1386 0.2110 0.3631 1.0
B B7 4 0.1648 0.7137 0.3895 1.0
B B8 4 0.1673 0.1604 0.3409 1.0
B B9 4 0.2158 0.6771 0.2899 1.0
B B10 4 0.2201 0.1949 0.2388 1.0
P P11 4 0.1157 0.5906 0.2389 1.0
P P12 4 0.2844 0.6361 0.5547 1.0
H H13 4 0.0082 0.0074 0.2911 1.0
H H14 4 0.0154 0.6309 0.5995 1.0
H H15 4 0.0278 0.0253 0.1641 1.0
H H16 4 0.0499 0.6708 0.0381 1.0
H H17 4 0.0556 0.2041 0.9923 1.0
H H18 4 0.0740 0.6593 0.8018 1.0
H H19 4 0.0910 0.2361 0.6932 1.0
H H20 4 0.0953 0.5867 0.7715 1.0
H H21 4 0.1029 0.5956 0.0187 1.0
H H22 4 0.1416 0.5284 0.0813 1.0
H H23 4 0.1466 0.6881 0.7202 1.0
H H24 4 0.1474 0.0455 0.5117 1.0
H H25 4 0.1523 0.1276 0.1275 1.0
H H26 4 0.1596 0.5707 0.6608 1.0
H H27 4 0.1709 0.7439 0.1792 1.0
H H28 4 0.1911 0.0783 0.2881 1.0
H H29 4 0.2040 0.0106 0.2831 1.0
H H30 4 0.2235 0.0879 0.5106 1.0
H H31 4 0.2287 0.2270 0.4522 1.0
H H32 4 0.2738 0.7313 0.4636 1.0
H H33 4 0.2760 0.1877 0.8688 1.0
H H34 4 0.2772 0.1431 0.4152 1.0
H H35 4 0.2853 0.5405 0.0193 1.0
H H36 4 0.2867 0.6620 0.8324 1.0
H H37 4 0.2943 0.1596 0.6723 1.0
H H38 4 0.3046 0.5892 0.7910 1.0
H H39 4 0.3358 0.0517 0.4941 1.0
H H40 4 0.3437 0.6389 0.1131 1.0
H H41 4 0.3482 0.5366 0.1742 1.0
H H42 4 0.3508 0.1207 0.7540 1.0
H H43 4 0.3583 0.6695 0.3022 1.0
H H44 4 0.3634 0.1997 0.2470 1.0
H H45 4 0.3683 0.1537 0.9690 1.0
H H46 4 0.4272 0.6040 0.0607 1.0
H H47 4 0.4430 0.6917 0.6744 1.0
H H48 4 0.4527 0.1958 0.9971 1.0
H H49 4 0.4647 0.6073 0.2128 1.0
H H50 4 0.4719 0.1369 0.6787 1.0
C C51 4 0.0448 0.6422 0.2460 1.0
C C52 4 0.0852 0.0230 0.2592 1.0
C C53 4 0.1103 0.0640 0.3226 1.0
C C54 4 0.1322 0.6662 0.4114 1.0
C C55 4 0.1457 0.6307 0.6608 1.0
C C56 4 0.1650 0.6631 0.7634 1.0
C C57 4 0.1794 0.5906 0.7272 1.0
C C58 4 0.2015 0.5876 0.1024 1.0
C C59 4 0.2140 0.0621 0.4739 1.0
C C60 4 0.2486 0.5442 0.0935 1.0
C C61 4 0.3177 0.0175 0.0327 1.0
C C62 4 0.3754 0.6117 0.1243 1.0
C C63 4 0.3914 0.1770 0.9289 1.0
C C64 4 0.3967 0.1440 0.7276 1.0
C C65 4 0.4860 0.6674 0.6476 1.0
S S66 4 0.3129 0.0656 0.0200 1.0
N N67 4 0.3178 0.5156 0.5410 1.0
]
|
[0.274,0.159,0.137,0.102,0.409,0.397,0.841,0.434,0.281,0.13,0.403,0.391,0.205,0.563,0.914,0.79,0.115,0.276,0.779,0.793,1.0,0.976,0.97,0.937,0.853,0.789,0.746,0.683,0.648,0.642,0.597,0.576,0.565,0.549,0.506,0.491,0.475,0.466,0.422,0.414]
|
COD
|
2239552
|
C9H7IN4OS
|
data_[H56C72S8I8N32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
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 [33.7650]
_cell_length_b [4.4569]
_cell_length_c [19.9770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C9SIN4O]
_chemical_formula_sum '[H56 C72 S8 I8 N32 O8]'
_cell_volume [2518.4198]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0129 0.2300 0.9600 1.0
H H1 8 0.0403 0.4400 0.9490 1.0
H H2 8 0.1061 0.0778 0.9053 1.0
H H3 8 0.1270 0.4980 0.1310 1.0
H H4 8 0.2160 0.3772 0.4658 1.0
H H5 8 0.2442 0.0760 0.1930 1.0
H H6 8 0.2445 0.9618 0.4019 1.0
C C7 8 0.0674 0.3227 0.0545 1.0
C C8 8 0.1358 0.1529 0.9436 1.0
C C9 8 0.1482 0.1580 0.5640 1.0
C C10 8 0.1578 0.3653 0.9236 1.0
C C11 8 0.1594 0.0572 0.0219 1.0
C C12 8 0.1894 0.8410 0.1491 1.0
C C13 8 0.2021 0.4802 0.9807 1.0
C C14 8 0.2041 0.1731 0.0792 1.0
C C15 8 0.2259 0.3851 0.0598 1.0
S S16 8 0.0638 0.1137 0.1209 1.0
I I17 8 0.1251 0.4739 0.3062 1.0
N N18 8 0.0360 0.3301 0.9775 1.0
N N19 8 0.1068 0.4959 0.0828 1.0
N N20 8 0.1103 0.3194 0.5327 1.0
N N21 8 0.2209 0.0395 0.1534 1.0
O O22 8 0.1938 0.3146 0.7037 1.0
]
|
[0.987,0.498,0.537,0.265,0.336,0.696,0.48,0.614,0.611,0.482,0.922,0.124,0.95,0.983,0.562,0.716,0.54,0.7,0.227,0.543,1.0,0.71,0.67,0.651,0.62,0.543,0.487,0.481,0.401,0.369,0.361,0.344,0.315,0.296,0.295,0.289,0.283,0.265,0.265,0.256]
|
COD
|
2202295
|
H20K4Na2O38V10
|
data_[K4Na2V10H20O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6200]
_cell_length_b [10.3870]
_cell_length_c [11.0170]
_cell_angle_alpha [69.2200]
_cell_angle_beta [87.1400]
_cell_angle_gamma [66.1200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2NaV5H10O19]
_chemical_formula_sum '[K4 Na2 V10 H20 O38]'
_cell_volume [838.2182]
_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
[
K K0 2 0.1849 0.2114 0.4943 1.0
K K1 2 0.2651 0.8172 0.9271 1.0
Na Na2 2 0.0708 0.3323 0.1312 1.0
V V3 2 0.1701 0.7892 0.2763 1.0
V V4 2 0.3108 0.4997 0.5201 1.0
V V5 2 0.3768 0.7852 0.5006 1.0
V V6 2 0.4705 0.5056 0.2546 1.0
V V7 2 0.4746 0.2082 0.7661 1.0
H H8 2 0.0140 0.0815 0.3439 1.0
H H9 2 0.0779 0.2201 0.9299 1.0
H H10 2 0.0894 0.4575 0.7409 1.0
H H11 2 0.0939 0.5439 0.2318 1.0
H H12 2 0.1430 0.7690 0.6753 1.0
H H13 2 0.1590 0.0759 0.0608 1.0
H H14 2 0.2574 0.5278 0.0300 1.0
H H15 2 0.2828 0.4382 0.9335 1.0
H H16 2 0.3906 0.0795 0.2588 1.0
H H17 2 0.4211 0.2288 0.2320 1.0
O O18 2 0.0241 0.1100 0.7909 1.0
O O19 2 0.0289 0.8147 0.7004 1.0
O O20 2 0.0300 0.4816 0.2564 1.0
O O21 2 0.0692 0.1774 0.0228 1.0
O O22 2 0.1250 0.6252 0.4279 1.0
O O23 2 0.1700 0.8679 0.4042 1.0
O O24 2 0.2044 0.4874 0.9860 1.0
O O25 2 0.2482 0.6386 0.2015 1.0
O O26 2 0.2656 0.3680 0.6425 1.0
O O27 2 0.2943 0.8838 0.1746 1.0
O O28 2 0.3180 0.6169 0.6196 1.0
O O29 2 0.3404 0.1827 0.2564 1.0
O O30 2 0.3406 0.8868 0.5901 1.0
O O31 2 0.3945 0.1030 0.8652 1.0
O O32 2 0.3969 0.3805 0.4129 1.0
O O33 2 0.4307 0.6251 0.3938 1.0
O O34 2 0.4436 0.3577 0.8349 1.0
O O35 2 0.4813 0.8701 0.3685 1.0
O O36 2 0.4948 0.5977 0.8333 1.0
]
|
[0.472,0.429,0.479,0.412,0.337,0.582,0.543,0.575,0.333,0.603,0.615,0.408,0.356,0.724,0.803,0.327,0.355,0.339,0.476,0.712,1.0,0.789,0.64,0.604,0.586,0.436,0.431,0.418,0.412,0.398,0.396,0.352,0.35,0.327,0.327,0.326,0.324,0.322,0.319,0.319]
|
COD
|
2241126
|
C8H8ClN3S2
|
data_[H32C32S8N12Cl4]
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_12_12_1]
_cell_length_a [6.5702]
_cell_length_b [10.8637]
_cell_length_c [14.4964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C8S2N3Cl]
_chemical_formula_sum '[H32 C32 S8 N12 Cl4]'
_cell_volume [1034.7049]
_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 0.0006 0.7255 0.4458 1.0
H H1 4 0.0121 0.6173 0.5863 1.0
H H2 4 0.0270 0.2970 0.4995 1.0
H H3 4 0.0400 0.8950 0.7090 1.0
H H4 4 0.0415 0.0433 0.4917 1.0
H H5 4 0.1820 0.2550 0.4263 1.0
H H6 4 0.2220 0.5183 0.1146 1.0
H H7 4 0.2446 0.3044 0.8361 1.0
C C8 4 0.0261 0.8609 0.1178 1.0
C C9 4 0.0693 0.4900 0.9950 1.0
C C10 4 0.0784 0.4269 0.9116 1.0
C C11 4 0.1093 0.6702 0.4580 1.0
C C12 4 0.1161 0.6061 0.5415 1.0
C C13 4 0.2249 0.4736 0.0583 1.0
C C14 4 0.2320 0.0096 0.6655 1.0
C C15 4 0.2391 0.3471 0.8932 1.0
S S16 4 0.0753 0.3677 0.2693 1.0
S S17 4 0.1492 0.9870 0.2752 1.0
N N18 4 0.0664 0.9398 0.6603 1.0
N N19 4 0.0681 0.2920 0.4427 1.0
N N20 4 0.1915 0.9255 0.0971 1.0
Cl Cl21 4 0.0347 0.7902 0.8405 1.0
]
|
[0.375,0.236,0.32,0.32,0.342,0.342,0.273,0.273,0.631,0.312,0.39,0.416,0.416,0.222,0.353,0.222,0.6,0.6,0.301,0.223,1.0,0.985,0.628,0.625,0.596,0.594,0.57,0.569,0.483,0.462,0.443,0.42,0.412,0.411,0.403,0.399,0.364,0.364,0.355,0.353]
|
COD
|
2014441
|
C7H5Br4NO2
|
data_[H20C28Br16N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2478]
_cell_length_b [12.6754]
_cell_length_c [15.4525]
_cell_angle_alpha [96.5200]
_cell_angle_beta [95.9000]
_cell_angle_gamma [103.8830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7Br4NO2]
_chemical_formula_sum '[H20 C28 Br16 N4 O8]'
_cell_volume [1169.5273]
_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 0.1419 0.9003 0.5850 1.0
H H1 2 0.1920 0.3850 0.0430 1.0
H H2 2 0.2141 0.4372 0.9138 1.0
H H3 2 0.2450 0.9140 0.4530 1.0
H H4 2 0.2986 0.7881 0.6682 1.0
H H5 2 0.3293 0.7403 0.1044 1.0
H H6 2 0.3457 0.2725 0.1077 1.0
H H7 2 0.4531 0.3051 0.3918 1.0
H H8 2 0.4669 0.3725 0.8338 1.0
H H9 2 0.4845 0.8404 0.3899 1.0
C C10 2 0.0025 0.0103 0.7735 1.0
C C11 2 0.0055 0.4965 0.2734 1.0
C C12 2 0.0984 0.4347 0.1980 1.0
C C13 2 0.1295 0.9479 0.3003 1.0
C C14 2 0.2454 0.8643 0.5622 1.0
C C15 2 0.2956 0.3903 0.9375 1.0
C C16 2 0.3367 0.7972 0.6111 1.0
C C17 2 0.3737 0.2933 0.0520 1.0
C C18 2 0.4361 0.7152 0.0737 1.0
C C19 2 0.4455 0.3524 0.8902 1.0
C C20 2 0.4472 0.8286 0.4468 1.0
C C21 2 0.4604 0.2394 0.5067 1.0
C C22 2 0.4755 0.7455 0.9927 1.0
C C23 2 0.4851 0.7427 0.5762 1.0
Br Br24 2 0.0455 0.9328 0.1104 1.0
Br Br25 2 0.0944 0.1490 0.2397 1.0
Br Br26 2 0.0968 0.6532 0.2689 1.0
Br Br27 2 0.1114 0.4688 0.3884 1.0
Br Br28 2 0.2663 0.3107 0.5605 1.0
Br Br29 2 0.3170 0.5536 0.7457 1.0
Br Br30 2 0.3181 0.0537 0.7637 1.0
Br Br31 2 0.3214 0.8358 0.9380 1.0
N N32 2 0.2666 0.3606 0.0163 1.0
N N33 2 0.3039 0.8782 0.4825 1.0
O O34 2 0.0379 0.4533 0.1218 1.0
O O35 2 0.1076 0.9856 0.3777 1.0
O O36 2 0.2172 0.3751 0.2190 1.0
O O37 2 0.2401 0.8844 0.2787 1.0
]
|
[0.31,0.278,0.28,0.323,0.328,0.393,0.334,0.498,0.529,0.345,0.342,0.403,0.691,0.5,0.527,0.373,0.49,0.771,0.58,0.524,1.0,0.92,0.888,0.794,0.691,0.681,0.544,0.442,0.406,0.365,0.341,0.327,0.32,0.315,0.31,0.298,0.286,0.283,0.277,0.276]
|
COD
|
2014040
|
C21H21AgCl3N3O3S2
|
data_[Ag2H42C42S4N6Cl6O6]
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
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 [9.4410]
_cell_length_b [9.8050]
_cell_length_c [13.9360]
_cell_angle_alpha [102.3850]
_cell_angle_beta [98.5800]
_cell_angle_gamma [101.3510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH21C21S2N3(ClO)3]
_chemical_formula_sum '[Ag2 H42 C42 S4 N6 Cl6 O6]'
_cell_volume [1210.4464]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.4965 0.2510 0.0111 1.0
H H1 2 0.0060 0.7521 0.6555 1.0
H H2 2 0.0583 0.9979 0.7087 1.0
H H3 2 0.0879 0.6193 0.7589 1.0
H H4 2 0.1160 0.9985 0.0920 1.0
H H5 2 0.1197 0.7324 0.3356 1.0
H H6 2 0.1440 0.1405 0.0554 1.0
H H7 2 0.1614 0.3496 0.1060 1.0
H H8 2 0.1911 0.2319 0.5808 1.0
H H9 2 0.1969 0.1119 0.8653 1.0
H H10 2 0.2037 0.7171 0.9941 1.0
H H11 2 0.2084 0.6088 0.9063 1.0
H H12 2 0.2204 0.4756 0.6299 1.0
H H13 2 0.2249 0.4888 0.1934 1.0
H H14 2 0.2862 0.9940 0.2444 1.0
H H15 2 0.3207 0.1156 0.6738 1.0
H H16 2 0.3531 0.4810 0.3475 1.0
H H17 2 0.3845 0.7499 0.1649 1.0
H H18 2 0.3853 0.1115 0.4085 1.0
H H19 2 0.3944 0.6073 0.7696 1.0
H H20 2 0.4220 0.3566 0.4586 1.0
H H21 2 0.4917 0.1260 0.8063 1.0
C C22 2 0.0610 0.7982 0.7195 1.0
C C23 2 0.0926 0.9445 0.7508 1.0
C C24 2 0.1098 0.7189 0.7815 1.0
C C25 2 0.1744 0.0121 0.8440 1.0
C C26 2 0.1752 0.7556 0.4046 1.0
C C27 2 0.1908 0.7844 0.8769 1.0
C C28 2 0.1909 0.0814 0.0913 1.0
C C29 2 0.2238 0.9331 0.9066 1.0
C C30 2 0.2487 0.4039 0.1557 1.0
C C31 2 0.2587 0.2847 0.6388 1.0
C C32 2 0.2590 0.1658 0.1964 1.0
C C33 2 0.2772 0.4300 0.6669 1.0
C C34 2 0.2859 0.3150 0.2250 1.0
C C35 2 0.2995 0.0932 0.2647 1.0
C C36 2 0.3370 0.2152 0.6936 1.0
C C37 2 0.3419 0.3823 0.3256 1.0
C C38 2 0.3593 0.1629 0.3625 1.0
C C39 2 0.3802 0.5079 0.7502 1.0
C C40 2 0.3806 0.3083 0.3922 1.0
C C41 2 0.4400 0.2914 0.7782 1.0
C C42 2 0.4635 0.4397 0.8059 1.0
S S43 2 0.3304 0.0228 0.0283 1.0
S S44 2 0.3962 0.4604 0.0910 1.0
N N45 2 0.0262 0.6789 0.1288 1.0
N N46 2 0.2425 0.7022 0.9387 1.0
N N47 2 0.4806 0.7794 0.1637 1.0
Cl Cl48 2 0.1215 0.6100 0.4532 1.0
Cl Cl49 2 0.1302 0.9067 0.4716 1.0
Cl Cl50 2 0.3596 0.7896 0.4005 1.0
O O51 2 0.0298 0.3008 0.9461 1.0
O O52 2 0.0375 0.3793 0.8189 1.0
O O53 2 0.1554 0.7287 0.1542 1.0
]
|
[0.266,0.359,0.218,0.143,0.417,0.237,0.432,0.409,0.243,0.31,0.394,0.332,0.461,0.405,0.289,0.463,0.279,0.26,0.417,0.411,1.0,0.738,0.574,0.44,0.439,0.42,0.408,0.401,0.386,0.382,0.371,0.37,0.363,0.362,0.358,0.353,0.35,0.35,0.347,0.344]
|
COD
|
2217499
|
C68H68Ni2P4
|
data_[Ni4P8H136C136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [13.0963]
_cell_length_b [15.2367]
_cell_length_c [15.6177]
_cell_angle_alpha [70.5660]
_cell_angle_beta [78.7270]
_cell_angle_gamma [78.6890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiP2(HC)34]
_chemical_formula_sum '[Ni4 P8 H136 C136]'
_cell_volume [2853.0657]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0505 0.2629 0.2065 1.0
Ni Ni1 2 0.2067 0.0907 0.4139 1.0
P P2 2 0.0799 0.3440 0.2875 1.0
P P3 2 0.1976 0.2341 0.1238 1.0
P P4 2 0.2554 0.2211 0.4037 1.0
P P5 2 0.2623 0.0587 0.2879 1.0
H H6 2 0.0011 0.2720 0.9010 1.0
H H7 2 0.0081 0.5302 0.5991 1.0
H H8 2 0.0188 0.8701 0.1715 1.0
H H9 2 0.0204 0.8007 0.5743 1.0
H H10 2 0.0455 0.0379 0.3176 1.0
H H11 2 0.0589 0.8419 0.8267 1.0
H H12 2 0.0590 0.0375 0.7341 1.0
H H13 2 0.0623 0.5364 0.8334 1.0
H H14 2 0.0745 0.7356 0.9022 1.0
H H15 2 0.0804 0.2599 0.6964 1.0
H H16 2 0.0835 0.0556 0.5680 1.0
H H17 2 0.0915 0.1052 0.0859 1.0
H H18 2 0.0931 0.9566 0.4802 1.0
H H19 2 0.0963 0.3788 0.9113 1.0
H H20 2 0.1012 0.0453 0.9643 1.0
H H21 2 0.1134 0.5464 0.4574 1.0
H H22 2 0.1162 0.1934 0.5765 1.0
H H23 2 0.1181 0.4253 0.0489 1.0
H H24 2 0.1240 0.8179 0.4309 1.0
H H25 2 0.1316 0.7797 0.7103 1.0
H H26 2 0.1327 0.6759 0.1914 1.0
H H27 2 0.1473 0.6734 0.7859 1.0
H H28 2 0.1669 0.5175 0.2724 1.0
H H29 2 0.1706 0.6907 0.3727 1.0
H H30 2 0.1757 0.3755 0.6930 1.0
H H31 2 0.1834 0.5651 0.9642 1.0
H H32 2 0.1947 0.8712 0.8921 0.5
H H33 2 0.1989 0.8567 0.1234 1.0
H H34 2 0.2061 0.0123 0.5879 1.0
H H35 2 0.2094 0.1017 0.8276 1.0
H H36 2 0.2110 0.6015 0.6616 1.0
H H37 2 0.2157 0.9133 0.5001 1.0
H H38 2 0.2225 0.3845 0.3309 1.0
H H39 2 0.2623 0.4790 0.7860 1.0
H H40 2 0.2647 0.3311 0.2557 1.0
H H41 2 0.2669 0.7046 0.9909 1.0
H H42 2 0.2881 0.9291 0.8336 0.5
H H43 2 0.2892 0.8244 0.8322 0.5
H H44 2 0.2897 0.8582 0.8899 0.5
H H45 2 0.3035 0.9342 0.1714 1.0
H H46 2 0.3045 0.4263 0.5692 1.0
H H47 2 0.3053 0.8306 0.6516 1.0
H H48 2 0.3132 0.2681 0.9371 1.0
H H49 2 0.3136 0.2148 0.8126 1.0
H H50 2 0.3230 0.8534 0.3518 1.0
H H51 2 0.3330 0.6543 0.5321 1.0
H H52 2 0.3424 0.3585 0.4507 1.0
H H53 2 0.3468 0.1173 0.1365 1.0
H H54 2 0.3487 0.6503 0.1231 1.0
H H55 2 0.3520 0.1851 0.1940 1.0
H H56 2 0.3560 0.5289 0.4054 1.0
H H57 2 0.3616 0.0255 0.7082 1.0
H H58 2 0.3623 0.1872 0.6534 1.0
H H59 2 0.3659 0.5668 0.9332 1.0
H H60 2 0.3662 0.5504 0.2968 1.0
H H61 2 0.3924 0.6256 0.3376 1.0
H H62 2 0.3935 0.7082 0.7590 1.0
H H63 2 0.4002 0.9251 0.5254 1.0
H H64 2 0.4031 0.9409 0.9175 1.0
H H65 2 0.4147 0.2884 0.0683 1.0
H H66 2 0.4169 0.0988 0.4935 1.0
H H67 2 0.4223 0.3192 0.2607 1.0
H H68 2 0.4382 0.4096 0.7842 1.0
H H69 2 0.4390 0.1009 0.9572 0.5
H H70 2 0.4545 0.7400 0.1449 1.0
H H71 2 0.4551 0.9427 0.0939 0.5
H H72 2 0.4733 0.8888 0.0496 0.5
H H73 2 0.4794 0.4283 0.9852 1.0
H H74 2 0.4795 0.9777 0.9843 0.5
H H75 2 0.4800 0.7530 0.3744 1.0
H H76 2 0.4823 0.0763 0.2646 1.0
H H77 2 0.4933 0.4191 0.4699 1.0
C C78 2 0.0022 0.6633 0.6006 1.0
C C79 2 0.0139 0.6633 0.1320 1.0
C C80 2 0.0150 0.9562 0.2474 1.0
C C81 2 0.0215 0.4940 0.8275 1.0
C C82 2 0.0313 0.5889 0.5651 1.0
C C83 2 0.0384 0.7491 0.5503 1.0
C C84 2 0.0417 0.4000 0.8740 1.0
C C85 2 0.0581 0.4713 0.2283 1.0
C C86 2 0.0589 0.7737 0.8399 1.0
C C87 2 0.0610 0.9020 0.1909 1.0
C C88 2 0.0769 0.0019 0.2775 1.0
C C89 2 0.0927 0.6325 0.1865 1.0
C C90 2 0.0940 0.5983 0.4808 1.0
C C91 2 0.1006 0.7593 0.4651 1.0
C C92 2 0.1034 0.7358 0.7689 1.0
C C93 2 0.1131 0.5377 0.2342 1.0
C C94 2 0.1282 0.6839 0.4307 1.0
C C95 2 0.1335 0.2802 0.6463 1.0
C C96 2 0.1384 0.1266 0.0312 1.0
C C97 2 0.1430 0.0920 0.9581 1.0
C C98 2 0.1548 0.0301 0.5440 1.0
C C99 2 0.1549 0.2408 0.5745 1.0
C C100 2 0.1607 0.9691 0.4899 1.0
C C101 2 0.1676 0.8939 0.1626 1.0
C C102 2 0.1851 0.9942 0.2482 1.0
C C103 2 0.1898 0.3488 0.6442 1.0
C C104 2 0.1921 0.4253 0.0354 1.0
C C105 2 0.2029 0.1929 0.0240 1.0
C C106 2 0.2076 0.1248 0.8774 1.0
C C107 2 0.2153 0.3298 0.3128 1.0
C C108 2 0.2298 0.9400 0.1911 1.0
C C109 2 0.2304 0.5091 0.9855 1.0
C C110 2 0.2311 0.2694 0.5010 1.0
C C111 2 0.2586 0.3406 0.0667 1.0
C C112 2 0.2665 0.3785 0.5711 1.0
C C113 2 0.2683 0.2238 0.9429 1.0
C C114 2 0.2698 0.1912 0.8688 1.0
C C115 2 0.2704 0.8666 0.8701 0.5
C C116 2 0.2822 0.5725 0.6601 1.0
C C117 2 0.2884 0.3387 0.5001 1.0
C C118 2 0.3050 0.1494 0.1803 1.0
C C119 2 0.3093 0.7418 0.0031 1.0
C C120 2 0.3124 0.5006 0.7336 1.0
C C121 2 0.3244 0.8322 0.9427 1.0
C C122 2 0.3384 0.5100 0.9669 1.0
C C123 2 0.3539 0.6038 0.5835 1.0
C C124 2 0.3580 0.7099 0.0797 1.0
C C125 2 0.3670 0.3440 0.0473 1.0
C C126 2 0.3800 0.8198 0.6436 1.0
C C127 2 0.3849 0.9762 0.3041 1.0
C C128 2 0.3870 0.8790 0.3382 1.0
C C129 2 0.3894 0.8821 0.9607 1.0
C C130 2 0.3960 0.5584 0.3462 1.0
C C131 2 0.3998 0.2117 0.3789 1.0
C C132 2 0.4056 0.4275 0.9980 1.0
C C133 2 0.4169 0.4587 0.7321 1.0
C C134 2 0.4189 0.7641 0.0926 1.0
C C135 2 0.4258 0.0502 0.6966 1.0
C C136 2 0.4261 0.1457 0.6642 1.0
C C137 2 0.4324 0.7472 0.7073 1.0
C C138 2 0.4329 0.8513 0.0356 1.0
C C139 2 0.4361 0.8758 0.5694 1.0
C C140 2 0.4548 0.1389 0.4420 1.0
C C141 2 0.4570 0.5600 0.5830 1.0
C C142 2 0.4577 0.2688 0.3043 1.0
C C143 2 0.4804 0.8190 0.3527 1.0
C C144 2 0.4808 0.0104 0.2874 1.0
C C145 2 0.4860 0.9230 0.0390 0.5
C C146 2 0.4897 0.4877 0.6560 1.0
]
|
[0.279,0.271,0.348,0.227,0.264,0.341,0.241,0.238,0.256,0.398,0.375,0.408,0.252,0.276,0.25,0.282,0.242,0.358,0.498,0.211,1.0,0.93,0.721,0.689,0.658,0.55,0.518,0.472,0.437,0.435,0.393,0.375,0.371,0.365,0.362,0.36,0.352,0.34,0.308,0.3]
|
COD
|
2108733
|
C23H26N4OS
|
data_[H52C46S2N8O2]
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 [9.4054]
_cell_length_b [10.4228]
_cell_length_c [11.9607]
_cell_angle_alpha [96.6830]
_cell_angle_beta [95.2880]
_cell_angle_gamma [104.4740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C23SN4O]
_chemical_formula_sum '[H52 C46 S2 N8 O2]'
_cell_volume [1118.5882]
_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 0.0102 0.9797 0.3312 1.0
H H1 2 0.0336 0.3204 0.7680 1.0
H H2 2 0.0564 0.5922 0.6473 1.0
H H3 2 0.0644 0.5796 0.2116 1.0
H H4 2 0.1065 0.9232 0.1407 1.0
H H5 2 0.1168 0.3621 0.4824 1.0
H H6 2 0.1326 0.7197 0.2859 1.0
H H7 2 0.1500 0.1480 0.4717 1.0
H H8 2 0.2211 0.3214 0.0661 1.0
H H9 2 0.2410 0.8339 0.4892 1.0
H H10 2 0.2573 0.2365 0.8837 1.0
H H11 2 0.2655 0.1609 0.7299 1.0
H H12 2 0.2867 0.1822 0.2213 1.0
H H13 2 0.3128 0.7274 0.7997 1.0
H H14 2 0.3407 0.6580 0.5239 1.0
H H15 2 0.3461 0.0035 0.1142 1.0
H H16 2 0.3492 0.9845 0.3734 1.0
H H17 2 0.3512 0.4262 0.0260 1.0
H H18 2 0.3582 0.4341 0.2655 1.0
H H19 2 0.4250 0.2483 0.9278 1.0
H H20 2 0.4428 0.0409 0.7075 1.0
H H21 2 0.4513 0.3674 0.5570 1.0
H H22 2 0.4561 0.1929 0.2570 1.0
H H23 2 0.4743 0.5631 0.7097 1.0
H H24 2 0.4754 0.5191 0.1996 1.0
H H25 2 0.4789 0.1043 0.0733 1.0
C C26 2 0.0031 0.9340 0.6645 1.0
C C27 2 0.0430 0.6780 0.6516 1.0
C C28 2 0.0607 0.2950 0.4261 1.0
C C29 2 0.0640 0.6720 0.2210 1.0
C C30 2 0.0807 0.1660 0.4197 1.0
C C31 2 0.1068 0.9070 0.7422 1.0
C C32 2 0.1092 0.7320 0.1168 1.0
C C33 2 0.1245 0.8550 0.0909 1.0
C C34 2 0.1268 0.7790 0.7358 1.0
C C35 2 0.1702 0.8772 0.9820 1.0
C C36 2 0.1895 0.7610 0.9253 1.0
C C37 2 0.1970 0.9990 0.9298 1.0
C C38 2 0.3210 0.3370 0.0460 1.0
C C39 2 0.3244 0.8240 0.4567 1.0
C C40 2 0.3260 0.2360 0.9492 1.0
C C41 2 0.3800 0.0930 0.0955 1.0
C C42 2 0.3830 0.1940 0.1950 1.0
C C43 2 0.3840 0.7180 0.4775 1.0
C C44 2 0.3890 0.9140 0.3874 1.0
C C45 2 0.4264 0.2070 0.6403 1.0
C C46 2 0.4480 0.4380 0.2330 1.0
C C47 2 0.4860 0.1010 0.6611 1.0
C C48 2 0.4910 0.2970 0.5710 1.0
S S49 2 0.1521 0.6308 0.0048 1.0
N N50 2 0.1880 0.0090 0.8242 1.0
N N51 2 0.2339 0.7490 0.8160 1.0
N N52 2 0.2790 0.1150 0.0033 1.0
N N53 2 0.4250 0.3200 0.1420 1.0
O O54 2 0.2920 0.2220 0.6930 1.0
]
|
[0.214,0.225,0.255,0.416,0.263,0.214,0.351,0.224,0.289,0.335,0.083,0.289,0.258,0.261,0.395,0.263,0.325,0.21,0.427,0.435,1.0,0.977,0.91,0.669,0.627,0.607,0.579,0.411,0.41,0.371,0.369,0.358,0.346,0.289,0.276,0.27,0.248,0.237,0.23,0.229]
|
COD
|
2231116
|
C10H16N2O5
|
data_[H128C80N16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8074]
_cell_length_b [21.9101]
_cell_length_c [8.9048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C10N2O5]
_chemical_formula_sum '[H128 C80 N16 O40]'
_cell_volume [2482.7753]
_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 0.0303 0.6183 0.3793 1.0
H H1 4 0.0410 0.0280 0.8740 1.0
H H2 4 0.0413 0.1996 0.6936 1.0
H H3 4 0.0575 0.1155 0.2595 1.0
H H4 4 0.0620 0.0007 0.1590 1.0
H H5 4 0.0670 0.6400 0.0779 1.0
H H6 4 0.0812 0.5965 0.7526 1.0
H H7 4 0.1020 0.5806 0.1681 1.0
H H8 4 0.1046 0.1132 0.6511 1.0
H H9 4 0.1412 0.7395 0.6875 1.0
H H10 4 0.1500 0.0953 0.0230 1.0
H H11 4 0.1545 0.6434 0.2158 1.0
H H12 4 0.1608 0.0116 0.6155 1.0
H H13 4 0.2099 0.5650 0.6094 1.0
H H14 4 0.2130 0.0450 0.9890 1.0
H H15 4 0.2550 0.2398 0.9460 1.0
H H16 4 0.2646 0.5592 0.0112 1.0
H H17 4 0.2659 0.7295 0.0377 1.0
H H18 4 0.2871 0.1442 0.3849 1.0
H H19 4 0.3060 0.1903 0.8930 1.0
H H20 4 0.3635 0.6996 0.4227 1.0
H H21 4 0.3813 0.5287 0.8480 1.0
H H22 4 0.3827 0.6510 0.8567 1.0
H H23 4 0.3860 0.2189 0.2720 1.0
H H24 4 0.3870 0.2070 0.1210 1.0
H H25 4 0.4008 0.1646 0.6634 1.0
H H26 4 0.4142 0.5971 0.3788 1.0
H H27 4 0.4154 0.1133 0.2409 1.0
H H28 4 0.4511 0.7046 0.9317 1.0
H H29 4 0.4641 0.5099 0.3146 1.0
H H30 4 0.4704 0.6376 0.9902 1.0
H H31 4 0.4889 0.1780 0.7975 1.0
C C32 4 0.0081 0.6348 0.2797 1.0
C C33 4 0.0770 0.2205 0.1273 1.0
C C34 4 0.0903 0.6237 0.1761 1.0
C C35 4 0.1494 0.1284 0.5848 1.0
C C36 4 0.1631 0.6494 0.6623 1.0
C C37 4 0.1801 0.7107 0.6412 1.0
C C38 4 0.2076 0.0242 0.5491 1.0
C C39 4 0.2148 0.0852 0.5130 1.0
C C40 4 0.2212 0.6064 0.5944 1.0
C C41 4 0.2546 0.7291 0.5520 1.0
C C42 4 0.2697 0.5181 0.9868 1.0
C C43 4 0.2833 0.1033 0.4118 1.0
C C44 4 0.2965 0.6250 0.5039 1.0
C C45 4 0.3130 0.6867 0.4831 1.0
C C46 4 0.3391 0.0000 0.3888 1.0
C C47 4 0.3461 0.0607 0.3508 1.0
C C48 4 0.3594 0.5819 0.4280 1.0
C C49 4 0.4000 0.0687 0.8295 1.0
C C50 4 0.4514 0.6624 0.9025 1.0
C C51 4 0.4706 0.1532 0.7082 1.0
N N52 4 0.0818 0.2184 0.6382 1.0
N N53 4 0.1505 0.1856 0.5617 1.0
N N54 4 0.3437 0.5246 0.4254 1.0
N N55 4 0.4125 0.0083 0.8495 1.0
O O56 4 0.0052 0.2002 0.2120 1.0
O O57 4 0.0198 0.5193 0.7000 1.0
O O58 4 0.0876 0.6337 0.7517 1.0
O O59 4 0.1288 0.1891 0.0529 1.0
O O60 4 0.1492 0.0542 0.0133 1.0
O O61 4 0.3130 0.2307 0.9149 1.0
O O62 4 0.3334 0.0999 0.8783 1.0
O O63 4 0.4170 0.0762 0.2545 1.0
O O64 4 0.4200 0.1974 0.2045 1.0
O O65 4 0.4736 0.0892 0.7474 1.0
]
|
[0.241,0.261,0.391,0.318,0.186,0.22,0.828,0.462,0.505,0.539,0.308,0.287,0.367,0.367,0.587,0.201,0.354,0.632,0.648,0.565,1.0,0.199,0.096,0.062,0.048,0.047,0.039,0.039,0.039,0.039,0.034,0.033,0.033,0.033,0.033,0.033,0.031,0.03,0.03,0.03]
|
COD
|
2226338
|
C19H22N2O2S2
|
data_[H88C76S8N8O8]
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 [11.2233]
_cell_length_b [15.4228]
_cell_length_c [12.3027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C19S2(NO)2]
_chemical_formula_sum '[H88 C76 S8 N8 O8]'
_cell_volume [1820.2346]
_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 0.0870 0.5910 0.2350 1.0
H H1 4 0.0960 0.6080 0.4820 1.0
H H2 4 0.1040 0.1910 0.0920 1.0
H H3 4 0.1410 0.1530 0.9080 1.0
H H4 4 0.1420 0.0870 0.9980 1.0
H H5 4 0.1450 0.7040 0.4830 1.0
H H6 4 0.1475 0.0259 0.5964 1.0
H H7 4 0.2121 0.0795 0.7229 1.0
H H8 4 0.2160 0.5230 0.8840 1.0
H H9 4 0.2586 0.0770 0.2556 1.0
H H10 4 0.3040 0.6390 0.6790 1.0
H H11 4 0.3070 0.5350 0.4630 1.0
H H12 4 0.3178 0.1686 0.6656 1.0
H H13 4 0.3256 0.0829 0.6009 1.0
H H14 4 0.3460 0.5820 0.8830 1.0
H H15 4 0.3830 0.2020 0.9060 1.0
H H16 4 0.3840 0.0681 0.3964 1.0
H H17 4 0.4182 0.1321 0.2027 1.0
H H18 4 0.4556 0.5731 0.2702 1.0
H H19 4 0.4581 0.6183 0.1573 1.0
H H20 4 0.4690 0.0770 0.8880 1.0
H H21 4 0.4930 0.6990 0.9250 1.0
C C22 4 0.0220 0.2138 0.4561 1.0
C C23 4 0.0280 0.5712 0.6714 1.0
C C24 4 0.0340 0.1908 0.0017 1.0
C C25 4 0.0805 0.1256 0.9370 1.0
C C26 4 0.1063 0.6613 0.5194 1.0
C C27 4 0.1071 0.7039 0.1714 1.0
C C28 4 0.1673 0.0841 0.6312 1.0
C C29 4 0.2094 0.6542 0.6617 1.0
C C30 4 0.2155 0.7395 0.7235 1.0
C C31 4 0.2624 0.1260 0.6005 1.0
C C32 4 0.2666 0.5408 0.8317 1.0
C C33 4 0.2701 0.6418 0.3510 1.0
C C34 4 0.3232 0.7221 0.3398 1.0
C C35 4 0.3309 0.0382 0.3156 1.0
C C36 4 0.3469 0.5865 0.4544 1.0
C C37 4 0.4588 0.7458 0.4344 1.0
C C38 4 0.4663 0.1909 0.9642 1.0
C C39 4 0.4779 0.6130 0.5455 1.0
C C40 4 0.4859 0.0914 0.2611 1.0
S S41 4 0.0071 0.1420 0.5702 1.0
S S42 4 0.1754 0.1772 0.4526 1.0
N N43 4 0.1383 0.6320 0.2466 1.0
N N44 4 0.1631 0.5838 0.7142 1.0
O O45 4 0.0128 0.0157 0.7826 1.0
O O46 4 0.4150 0.0167 0.2731 1.0
]
|
[0.232,0.253,0.227,0.164,0.265,0.096,0.33,0.218,0.218,0.355,0.297,0.295,0.379,0.405,0.58,0.391,0.242,0.517,0.322,0.496,1.0,0.826,0.594,0.55,0.542,0.539,0.473,0.367,0.36,0.337,0.323,0.291,0.271,0.27,0.265,0.253,0.248,0.244,0.243,0.216]
|
COD
|
2232979
|
C24H14N4O2
|
data_[H28C48N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8982]
_cell_length_b [5.7107]
_cell_length_c [21.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C12N2O]
_chemical_formula_sum '[H28 C48 N8 O4]'
_cell_volume [912.4236]
_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 0.0534 0.6963 0.2130 1.0
H H1 4 0.1319 0.5868 0.6379 1.0
H H2 4 0.1992 0.1543 0.7532 1.0
H H3 4 0.3363 0.5256 0.5712 1.0
H H4 4 0.3768 0.7297 0.8485 1.0
H H5 4 0.4237 0.2119 0.2179 1.0
H H6 4 0.4287 0.1499 0.9596 1.0
C C7 4 0.0464 0.5425 0.9786 1.0
C C8 4 0.1453 0.6444 0.1985 1.0
C C9 4 0.1929 0.7254 0.6541 1.0
C C10 4 0.2332 0.0674 0.7228 1.0
C C11 4 0.2346 0.5413 0.9284 1.0
C C12 4 0.3348 0.7007 0.1322 1.0
C C13 4 0.3677 0.1463 0.7021 1.0
C C14 4 0.3806 0.0436 0.4072 1.0
C C15 4 0.3936 0.6660 0.5878 1.0
C C16 4 0.4230 0.0144 0.6568 1.0
C C17 4 0.4348 0.5888 0.8641 1.0
C C18 4 0.4671 0.2407 0.9310 1.0
N N19 4 0.0190 0.7350 0.9453 1.0
N N20 4 0.1439 0.7347 0.9119 1.0
O O21 4 0.1804 0.0908 0.4710 1.0
]
|
[0.261,0.292,0.261,0.135,0.758,0.515,0.362,0.602,0.553,0.401,0.213,0.534,0.328,0.942,0.261,0.704,0.195,0.632,0.726,0.652,1.0,0.619,0.531,0.347,0.141,0.121,0.11,0.107,0.104,0.082,0.077,0.076,0.074,0.072,0.071,0.069,0.065,0.063,0.062,0.056]
|
COD
|
2022873
|
C20H25AsN2O4
|
data_[As4H99.52C80N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [9.8242]
_cell_length_b [10.6574]
_cell_length_c [19.2507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As4H99.52C80N8O16]
_chemical_formula_sum '[As4 H99.52 C80 N8 O16]'
_cell_volume [1997.1462]
_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
[
As As0 4 0.1517 0.5119 0.4256 1.0
H H1 4 0.0007 0.2096 0.5449 0.94
H H2 4 0.0020 0.1140 0.9638 1.0
H H3 4 0.0430 0.6940 0.1009 1.0
H H4 4 0.0620 0.5650 0.0867 1.0
H H5 4 0.0948 0.7159 0.7176 1.0
H H6 4 0.1195 0.7407 0.3375 1.0
H H7 4 0.1210 0.0886 0.6763 1.0
H H8 4 0.1292 0.1746 0.5311 0.94
H H9 4 0.1499 0.1306 0.7960 1.0
H H10 4 0.1632 0.0031 0.1488 1.0
H H11 4 0.1709 0.1889 0.2138 1.0
H H12 4 0.1921 0.0446 0.3743 1.0
H H13 4 0.2687 0.6670 0.6017 1.0
H H14 4 0.2961 0.2065 0.4441 1.0
H H15 4 0.3260 0.6122 0.8328 1.0
H H16 4 0.3309 0.5525 0.0682 1.0
H H17 4 0.3421 0.7245 0.9931 1.0
H H18 4 0.3817 0.2215 0.7579 1.0
H H19 4 0.3916 0.5707 0.5230 1.0
H H20 4 0.4112 0.7085 0.6462 1.0
H H21 4 0.4138 0.6805 0.2618 1.0
H H22 4 0.4207 0.0062 0.8253 1.0
H H23 4 0.4359 0.1086 0.6386 1.0
H H24 4 0.4767 0.1045 0.9356 1.0
H H25 4 0.4869 0.7365 0.4699 1.0
C C26 4 0.1000 0.6022 0.1843 1.0
C C27 4 0.1034 0.6997 0.2333 1.0
C C28 4 0.1192 0.6739 0.3048 1.0
C C29 4 0.1196 0.0217 0.7088 1.0
C C30 4 0.1347 0.5505 0.3287 1.0
C C31 4 0.1367 0.0465 0.7800 1.0
C C32 4 0.2493 0.0386 0.1671 1.0
C C33 4 0.2539 0.1495 0.2056 1.0
C C34 4 0.2892 0.0465 0.3860 1.0
C C35 4 0.3508 0.1425 0.4275 1.0
C C36 4 0.3656 0.6421 0.6155 1.0
C C37 4 0.3687 0.5468 0.8614 1.0
C C38 4 0.3705 0.5204 0.6553 1.0
C C39 4 0.3789 0.2026 0.2319 1.0
C C40 4 0.4279 0.5513 0.0799 1.0
C C41 4 0.4375 0.7495 0.0108 1.0
C C42 4 0.4903 0.0447 0.6217 1.0
C C43 4 0.4934 0.1451 0.4449 1.0
C C44 4 0.4960 0.0334 0.1823 1.0
C C45 4 0.4998 0.6443 0.2798 1.0
N N46 4 0.0804 0.6266 0.1134 1.0
N N47 4 0.4353 0.6306 0.5514 1.0
O O48 4 0.0437 0.1151 0.9293 1.0
O O49 4 0.0577 0.1467 0.5485 0.94
O O50 4 0.0999 0.6332 0.4707 1.0
O O51 4 0.2710 0.2346 0.0566 0.06
O O52 4 0.3113 0.0322 0.9570 1.0
]
|
[0.222,0.281,0.185,0.387,0.317,0.242,0.41,0.419,0.306,0.278,0.673,0.514,0.218,0.24,0.434,0.863,0.577,0.235,0.632,0.571,1.0,0.883,0.706,0.513,0.505,0.391,0.375,0.364,0.333,0.303,0.3,0.293,0.278,0.274,0.272,0.261,0.253,0.251,0.249,0.245]
|
COD
|
2220810
|
C22H14F3N3
|
data_[H28C44N6F6]
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 [P-1]
_cell_length_a [7.7670]
_cell_length_b [10.9230]
_cell_length_c [11.7480]
_cell_angle_alpha [75.6400]
_cell_angle_beta [74.0300]
_cell_angle_gamma [72.9300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C22(NF)3]
_chemical_formula_sum '[H28 C44 N6 F6]'
_cell_volume [900.7133]
_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 0.0233 0.8625 0.2856 1.0
H H1 2 0.0426 0.6373 0.5163 1.0
H H2 2 0.1568 0.7666 0.8646 1.0
H H3 2 0.1606 0.5192 0.3631 1.0
H H4 2 0.1912 0.5326 0.7133 1.0
H H5 2 0.1972 0.9404 0.7091 1.0
H H6 2 0.2120 0.7612 0.5488 1.0
H H7 2 0.2518 0.1491 0.3088 1.0
H H8 2 0.2710 0.8471 0.1257 1.0
H H9 2 0.3249 0.4894 0.9998 1.0
H H10 2 0.3752 0.1591 0.8587 1.0
H H11 2 0.4362 0.6974 0.9894 1.0
H H12 2 0.4459 0.5282 0.2392 1.0
H H13 2 0.4783 0.8725 0.8352 1.0
C C14 2 0.0059 0.4576 0.8514 1.0
C C15 2 0.0351 0.9339 0.2241 1.0
C C16 2 0.0712 0.8466 0.8653 1.0
C C17 2 0.0821 0.1367 0.0400 1.0
C C18 2 0.0949 0.9494 0.7728 1.0
C C19 2 0.1151 0.2460 0.9394 1.0
C C20 2 0.1511 0.4244 0.1513 1.0
C C21 2 0.1581 0.6405 0.4669 1.0
C C22 2 0.1737 0.4576 0.7687 1.0
C C23 2 0.1833 0.9261 0.1274 1.0
C C24 2 0.2281 0.5707 0.3753 1.0
C C25 2 0.2588 0.7152 0.4855 1.0
C C26 2 0.2666 0.2185 0.2456 1.0
C C27 2 0.2844 0.2367 0.8561 1.0
C C28 2 0.3124 0.4190 0.0624 1.0
C C29 2 0.3143 0.3445 0.7700 1.0
C C30 2 0.3993 0.5766 0.3007 1.0
C C31 2 0.4302 0.2046 0.1601 1.0
C C32 2 0.4308 0.7229 0.4105 1.0
C C33 2 0.4538 0.3076 0.0683 1.0
C C34 2 0.4651 0.1947 0.5651 1.0
C C35 2 0.4972 0.3466 0.6842 1.0
N N36 2 0.0232 0.6458 0.0645 1.0
N N37 2 0.1281 0.3256 0.2432 1.0
N N38 2 0.2098 0.0237 0.0361 1.0
F F39 2 0.2866 0.2516 0.5715 1.0
F F40 2 0.4683 0.0836 0.6442 1.0
F F41 2 0.4702 0.8364 0.5434 1.0
]
|
[0.328,0.557,0.364,0.319,0.227,0.145,0.435,0.614,0.513,0.207,0.226,0.217,0.432,0.276,0.4,0.26,0.485,0.483,0.593,0.146,1.0,0.791,0.738,0.494,0.453,0.439,0.404,0.401,0.399,0.333,0.331,0.33,0.28,0.261,0.259,0.255,0.252,0.25,0.247,0.243]
|
COD
|
2213374
|
C23H18N4O
|
data_[H36C46N8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6327]
_cell_length_b [10.6779]
_cell_length_c [10.8432]
_cell_angle_alpha [79.0010]
_cell_angle_beta [85.0570]
_cell_angle_gamma [72.8380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C23N4O]
_chemical_formula_sum '[H36 C46 N8 O2]'
_cell_volume [936.9938]
_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 0.0331 0.4071 0.6712 1.0
H H1 2 0.0956 0.1669 0.6684 1.0
H H2 2 0.1040 0.0961 0.9925 1.0
H H3 2 0.1438 0.1831 0.1639 1.0
H H4 2 0.1484 0.8313 0.0961 1.0
H H5 2 0.1521 0.4657 0.1282 1.0
H H6 2 0.1692 0.9729 0.4761 1.0
H H7 2 0.2365 0.5279 0.5191 1.0
H H8 2 0.2506 0.9501 0.7258 1.0
H H9 2 0.3100 0.8627 0.3221 1.0
H H10 2 0.3471 0.6371 0.3432 1.0
H H11 2 0.3480 0.3947 0.8357 1.0
H H12 2 0.3531 0.6807 0.0087 1.0
H H13 2 0.3879 0.2234 0.4904 1.0
H H14 2 0.4266 0.4351 0.1536 1.0
H H15 2 0.4482 0.9250 0.0991 1.0
H H16 2 0.4552 0.6914 0.6626 1.0
H H17 2 0.4793 0.9060 0.8414 1.0
C C18 2 0.0198 0.1593 0.0249 1.0
C C19 2 0.0438 0.2117 0.1261 1.0
C C20 2 0.0651 0.6255 0.7190 1.0
C C21 2 0.0831 0.6923 0.8296 1.0
C C22 2 0.1149 0.3593 0.2978 1.0
C C23 2 0.1252 0.3901 0.7174 1.0
C C24 2 0.1295 0.7985 0.0271 1.0
C C25 2 0.1406 0.6907 0.5991 1.0
C C26 2 0.1835 0.8819 0.4849 1.0
C C27 2 0.1869 0.1489 0.7157 1.0
C C28 2 0.2022 0.4161 0.2016 1.0
C C29 2 0.2241 0.6187 0.5094 1.0
C C30 2 0.2274 0.2543 0.7511 1.0
C C31 2 0.2507 0.7067 0.9749 1.0
C C32 2 0.2679 0.8169 0.3922 1.0
C C33 2 0.2795 0.0193 0.7493 1.0
C C34 2 0.2892 0.6839 0.4047 1.0
C C35 2 0.3399 0.2728 0.4162 1.0
C C36 2 0.3653 0.3977 0.2167 1.0
C C37 2 0.3661 0.2261 0.8222 1.0
C C38 2 0.4159 0.9934 0.8187 1.0
C C39 2 0.4349 0.3238 0.3255 1.0
C C40 2 0.4593 0.0945 0.8545 1.0
N N41 2 0.1201 0.8209 0.5882 1.0
N N42 2 0.1612 0.4856 0.7508 1.0
N N43 2 0.1804 0.2896 0.4048 1.0
N N44 2 0.2301 0.6523 0.8780 1.0
O O45 2 0.4125 0.3221 0.8599 1.0
]
|
[0.244,0.494,0.384,0.259,0.196,0.308,0.209,0.299,0.202,0.254,0.231,0.328,0.245,0.317,0.217,0.204,0.375,0.309,0.153,0.239,1.0,0.492,0.407,0.399,0.397,0.367,0.344,0.316,0.308,0.303,0.282,0.233,0.222,0.22,0.21,0.198,0.195,0.193,0.191,0.185]
|
COD
|
1543278
|
C14H14N2O3
|
data_[H336C336N48O72]
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 [30.1064]
_cell_length_b [17.5911]
_cell_length_c [13.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C14N2O3]
_chemical_formula_sum '[H336 C336 N48 O72]'
_cell_volume [7297.6127]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0020 0.1734 0.6527 1.0
H H1 8 0.0061 0.3033 0.8474 1.0
H H2 8 0.0197 0.2749 0.0998 1.0
H H3 8 0.0216 0.2705 0.3354 1.0
H H4 8 0.0284 0.2777 0.4484 1.0
H H5 8 0.0290 0.4914 0.8895 1.0
H H6 8 0.0293 0.0538 0.8709 1.0
H H7 8 0.0297 0.0541 0.4648 1.0
H H8 8 0.0323 0.0964 0.3652 1.0
H H9 8 0.0461 0.0975 0.1828 1.0
H H10 8 0.0539 0.1329 0.4598 1.0
H H11 8 0.0629 0.1603 0.1127 1.0
H H12 8 0.0646 0.4031 0.6715 1.0
H H13 8 0.0725 0.3584 0.9003 1.0
H H14 8 0.0739 0.1665 0.2246 1.0
H H15 8 0.0895 0.3322 0.4023 1.0
H H16 8 0.0951 0.4781 0.9753 1.0
H H17 8 0.0984 0.2536 0.6023 1.0
H H18 8 0.1001 0.2520 0.7160 1.0
H H19 8 0.1236 0.1522 0.9543 1.0
H H20 8 0.1295 0.2298 0.1717 1.0
H H21 8 0.1304 0.2824 0.9549 1.0
H H22 8 0.1442 0.2601 0.6607 1.0
H H23 8 0.1450 0.4010 0.7244 1.0
H H24 8 0.1465 0.0477 0.8866 1.0
H H25 8 0.1597 0.4097 0.9990 1.0
H H26 8 0.1620 0.4770 0.7725 1.0
H H27 8 0.1667 0.3411 0.3972 1.0
H H28 8 0.1679 0.4627 0.6616 1.0
H H29 8 0.1739 0.3375 0.1904 1.0
H H30 8 0.1840 0.1378 0.6472 1.0
H H31 8 0.1883 0.0489 0.1442 1.0
H H32 8 0.1964 0.1713 0.8612 1.0
H H33 8 0.2034 0.2984 0.8960 1.0
H H34 8 0.2191 0.3305 0.6440 1.0
H H35 8 0.2279 0.4641 0.9720 1.0
H H36 8 0.2290 0.1415 0.1097 1.0
H H37 8 0.2307 0.4118 0.4189 1.0
H H38 8 0.2350 0.2782 0.5603 1.0
H H39 8 0.2390 0.0505 0.3663 1.0
H H40 8 0.2419 0.3962 0.1810 1.0
H H41 8 0.2486 0.2590 0.6686 1.0
C C42 8 0.0101 0.3765 0.3841 1.0
C C43 8 0.0101 0.2925 0.3928 1.0
C C44 8 0.0249 0.1951 0.8687 1.0
C C45 8 0.0281 0.4992 0.6441 1.0
C C46 8 0.0295 0.4215 0.1425 1.0
C C47 8 0.0297 0.2727 0.8689 1.0
C C48 8 0.0478 0.0860 0.4261 1.0
C C49 8 0.0600 0.1490 0.9004 1.0
C C50 8 0.0664 0.4558 0.6698 1.0
C C51 8 0.0693 0.3059 0.9007 1.0
C C52 8 0.0700 0.1321 0.1709 1.0
C C53 8 0.0708 0.3860 0.1725 1.0
C C54 8 0.0751 0.0400 0.6639 1.0
C C55 8 0.0904 0.0464 0.4084 1.0
C C56 8 0.0998 0.1824 0.9328 1.0
C C57 8 0.1038 0.2603 0.9327 1.0
C C58 8 0.1049 0.4901 0.6918 1.0
C C59 8 0.1119 0.0882 0.1593 1.0
C C60 8 0.1141 0.0050 0.1568 1.0
C C61 8 0.1152 0.2371 0.6593 1.0
C C62 8 0.1198 0.1536 0.6576 1.0
C C63 8 0.1223 0.4992 0.4644 1.0
C C64 8 0.1239 0.4240 0.4340 1.0
C C65 8 0.1333 0.0839 0.4007 1.0
C C66 8 0.1370 0.1647 0.4036 1.0
C C67 8 0.1488 0.4546 0.7146 1.0
C C68 8 0.1545 0.0329 0.6495 1.0
C C69 8 0.1567 0.1134 0.6509 1.0
C C70 8 0.1611 0.4599 0.9783 1.0
C C71 8 0.1651 0.3914 0.4174 1.0
C C72 8 0.1722 0.0413 0.3875 1.0
C C73 8 0.1943 0.2328 0.1515 1.0
C C74 8 0.1985 0.3096 0.1726 1.0
C C75 8 0.2019 0.4921 0.9621 1.0
C C76 8 0.2034 0.4337 0.4310 1.0
C C77 8 0.2136 0.0788 0.3775 1.0
C C78 8 0.2162 0.1535 0.3840 1.0
C C79 8 0.2239 0.1953 0.8582 1.0
C C80 8 0.2283 0.2708 0.8789 1.0
C C81 8 0.2313 0.1929 0.1250 1.0
C C82 8 0.2393 0.3446 0.1672 1.0
C C83 8 0.2430 0.2994 0.6229 1.0
N N84 8 0.0465 0.4154 0.3996 1.0
N N85 8 0.0536 0.0705 0.9031 1.0
N N86 8 0.0858 0.3792 0.4232 1.0
N N87 8 0.0914 0.0269 0.8988 1.0
N N88 8 0.1498 0.1222 0.1530 1.0
N N89 8 0.1527 0.1990 0.1588 1.0
O O90 8 0.0085 0.4614 0.8785 1.0
O O91 8 0.0367 0.0194 0.6702 1.0
O O92 8 0.0787 0.3190 0.1841 1.0
O O93 8 0.0798 0.1184 0.6636 1.0
O O94 8 0.1074 0.4328 0.1927 1.0
O O95 8 0.1077 0.2115 0.4104 1.0
O O96 8 0.1720 0.0321 0.8833 1.0
O O97 8 0.1793 0.1962 0.3986 1.0
O O98 8 0.1925 0.0029 0.1424 1.0
]
|
[0.26,0.301,0.295,0.315,0.55,0.325,0.395,0.55,0.557,0.273,0.62,0.544,0.189,0.579,0.229,0.407,0.453,0.893,0.715,0.206,1.0,0.867,0.547,0.18,0.114,0.084,0.073,0.069,0.065,0.06,0.057,0.056,0.047,0.043,0.043,0.041,0.038,0.037,0.037,0.034]
|
COD
|
2222946
|
C19H21NO7
|
data_[H84C76N4O28]
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 [7.7471]
_cell_length_b [8.1758]
_cell_length_c [28.6250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C19NO7]
_chemical_formula_sum '[H84 C76 N4 O28]'
_cell_volume [1813.0714]
_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 0.0158 0.2061 0.2828 1.0
H H1 4 0.0507 0.0628 0.9589 1.0
H H2 4 0.0508 0.3594 0.5850 1.0
H H3 4 0.0528 0.4514 0.0617 1.0
H H4 4 0.0555 0.2732 0.0119 1.0
H H5 4 0.0601 0.6567 0.1155 1.0
H H6 4 0.0957 0.9412 0.8852 1.0
H H7 4 0.1064 0.0457 0.3001 1.0
H H8 4 0.1285 0.9520 0.7070 1.0
H H9 4 0.1430 0.6827 0.7076 1.0
H H10 4 0.1579 0.6398 0.4114 1.0
H H11 4 0.1667 0.3679 0.2193 1.0
H H12 4 0.1722 0.2167 0.3174 1.0
H H13 4 0.1823 0.2613 0.7036 1.0
H H14 4 0.1861 0.6009 0.7558 1.0
H H15 4 0.1910 0.4674 0.8909 1.0
H H16 4 0.2166 0.2018 0.8072 1.0
H H17 4 0.2295 0.1762 0.1209 1.0
H H18 4 0.2336 0.9692 0.0675 1.0
H H19 4 0.2391 0.7827 0.0181 1.0
H H20 4 0.2442 0.5752 0.9645 1.0
C C21 4 0.0048 0.1697 0.4116 1.0
C C22 4 0.0092 0.0467 0.4440 1.0
C C23 4 0.0120 0.7839 0.5148 1.0
C C24 4 0.0138 0.6568 0.5466 1.0
C C25 4 0.0253 0.4105 0.6148 1.0
C C26 4 0.0567 0.2902 0.6531 1.0
C C27 4 0.0958 0.3135 0.4188 1.0
C C28 4 0.1043 0.0598 0.4854 1.0
C C29 4 0.1058 0.9261 0.5208 1.0
C C30 4 0.1124 0.6709 0.5867 1.0
C C31 4 0.1242 0.1579 0.2914 1.0
C C32 4 0.1717 0.6512 0.3399 1.0
C C33 4 0.1904 0.5669 0.3861 1.0
C C34 4 0.1927 0.3298 0.4591 1.0
C C35 4 0.1950 0.2043 0.4911 1.0
C C36 4 0.1966 0.9650 0.7335 1.0
C C37 4 0.2023 0.9368 0.5617 1.0
C C38 4 0.2051 0.8125 0.5939 1.0
C C39 4 0.2276 0.6739 0.7320 1.0
N N40 4 0.2419 0.1656 0.2523 1.0
O O41 4 0.0176 0.6619 0.8462 1.0
O O42 4 0.0680 0.6151 0.3114 1.0
O O43 4 0.0795 0.4294 0.3849 1.0
O O44 4 0.1272 0.5518 0.6199 1.0
O O45 4 0.1679 0.3358 0.6848 1.0
O O46 4 0.2142 0.2342 0.8343 1.0
O O47 4 0.2202 0.1075 0.7477 1.0
]
|
[0.257,0.223,0.246,0.264,0.301,0.203,0.29,0.488,0.315,0.332,0.337,0.305,0.319,0.241,0.543,0.481,0.405,0.406,0.492,0.638,1.0,0.775,0.502,0.326,0.323,0.225,0.224,0.218,0.192,0.189,0.163,0.144,0.124,0.123,0.116,0.11,0.109,0.108,0.108,0.106]
|
COD
|
2021504
|
C7H13NO8
|
data_[H52C28N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8491]
_cell_length_b [9.4313]
_cell_length_c [21.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C7NO8]
_chemical_formula_sum '[H52 C28 N4 O32]'
_cell_volume [968.0478]
_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 0.0007 0.6243 0.9492 1.0
H H1 4 0.0249 0.1703 0.3445 1.0
H H2 4 0.0994 0.0174 0.3506 1.0
H H3 4 0.1222 0.1509 0.7395 1.0
H H4 4 0.1546 0.6755 0.4322 1.0
H H5 4 0.1577 0.6272 0.5833 1.0
H H6 4 0.1783 0.1037 0.2997 1.0
H H7 4 0.3069 0.6380 0.2455 1.0
H H8 4 0.3150 0.0820 0.4755 1.0
H H9 4 0.3317 0.1349 0.1485 1.0
H H10 4 0.3695 0.5254 0.1950 1.0
H H11 4 0.3772 0.1517 0.0056 1.0
H H12 4 0.3883 0.0928 0.7901 1.0
C C13 4 0.0088 0.0318 0.8095 1.0
C C14 4 0.1993 0.0670 0.7650 1.0
C C15 4 0.2319 0.5533 0.2205 1.0
C C16 4 0.2897 0.7437 0.9342 1.0
C C17 4 0.3883 0.7405 0.5527 1.0
C C18 4 0.4248 0.7482 0.3778 1.0
C C19 4 0.4786 0.2435 0.0042 1.0
N N20 4 0.0450 0.0898 0.3228 1.0
O O21 4 0.0013 0.6203 0.6476 1.0
O O22 4 0.1266 0.0841 0.1989 1.0
O O23 4 0.1368 0.6140 0.9313 1.0
O O24 4 0.2296 0.6277 0.5514 1.0
O O25 4 0.2788 0.1452 0.4999 1.0
O O26 4 0.3838 0.6648 0.8353 1.0
O O27 4 0.4164 0.1349 0.1186 1.0
O O28 4 0.4285 0.6671 0.0927 1.0
]
|
[0.456,0.325,0.229,0.445,0.293,0.363,0.424,0.445,0.432,0.295,0.223,0.569,0.268,0.224,0.533,0.247,0.378,0.636,0.622,0.944,1.0,0.922,0.792,0.781,0.615,0.593,0.544,0.455,0.434,0.404,0.377,0.376,0.356,0.345,0.281,0.266,0.254,0.233,0.231,0.207]
|
COD
|
2016756
|
C12H8F2N2O
|
data_[H32C48N8O4F8]
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 [6.2088]
_cell_length_b [11.0182]
_cell_length_c [14.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C12N2OF2]
_chemical_formula_sum '[H32 C48 N8 O4 F8]'
_cell_volume [1012.0104]
_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 0.0363 0.1234 0.6785 1.0
H H1 4 0.1291 0.2217 0.2787 1.0
H H2 4 0.1305 0.5497 0.3526 1.0
H H3 4 0.1814 0.2430 0.9620 1.0
H H4 4 0.2950 0.6429 0.6705 1.0
H H5 4 0.3620 0.0138 0.2717 1.0
H H6 4 0.4080 0.6084 0.1280 1.0
H H7 4 0.4292 0.6801 0.3711 1.0
C C8 4 0.0471 0.1371 0.0567 1.0
C C9 4 0.0556 0.2303 0.9946 1.0
C C10 4 0.1066 0.5925 0.0863 1.0
C C11 4 0.1242 0.6944 0.0195 1.0
C C12 4 0.1295 0.6155 0.3940 1.0
C C13 4 0.1757 0.1255 0.7082 1.0
C C14 4 0.2334 0.2173 0.7689 1.0
C C15 4 0.3012 0.7163 0.9686 1.0
C C16 4 0.3062 0.6914 0.4057 1.0
C C17 4 0.3282 0.0364 0.6920 1.0
C C18 4 0.4321 0.6394 0.7020 1.0
C C19 4 0.4708 0.5447 0.7620 1.0
N N20 4 0.2951 0.5599 0.1313 1.0
N N21 4 0.4245 0.2266 0.8147 1.0
O O22 4 0.0688 0.0470 0.4006 1.0
F F23 4 0.2220 0.0640 0.0695 1.0
F F24 4 0.4757 0.6429 0.9777 1.0
]
|
[0.269,0.202,0.319,0.251,0.318,0.337,0.323,0.508,0.282,0.221,0.491,0.271,0.379,0.409,0.376,0.387,0.511,0.415,0.445,0.445,1.0,0.484,0.322,0.313,0.287,0.28,0.244,0.23,0.216,0.215,0.208,0.182,0.177,0.177,0.173,0.155,0.153,0.137,0.13,0.129]
|
COD
|
2243672
|
C23H27Cl2N3NiO10P2
|
data_[Ni4P8H108C92N12Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [17.8114]
_cell_length_b [8.9398]
_cell_length_c [18.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP2H27C23N3(ClO5)2]
_chemical_formula_sum '[Ni4 P8 H108 C92 N12 Cl8 O40]'
_cell_volume [2821.7690]
_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 0.2544 0.7169 0.4498 1.0
P P1 4 0.2007 0.5055 0.4155 1.0
P P2 4 0.3198 0.7215 0.3604 1.0
H H3 4 0.0229 0.0228 0.1364 1.0
H H4 4 0.0379 0.2375 0.0702 1.0
H H5 4 0.0462 0.7406 0.1546 1.0
H H6 4 0.0965 0.5681 0.3228 1.0
H H7 4 0.0996 0.5253 0.1144 1.0
H H8 4 0.1090 0.1092 0.8247 1.0
H H9 4 0.1106 0.2343 0.9730 1.0
H H10 4 0.1627 0.0040 0.7850 1.0
H H11 4 0.1739 0.1231 0.2158 1.0
H H12 4 0.1840 0.5436 0.0300 1.0
H H13 4 0.2306 0.2480 0.9232 1.0
H H14 4 0.2310 0.6931 0.7584 1.0
H H15 4 0.2389 0.0575 0.1742 1.0
H H16 4 0.2437 0.6306 0.2511 1.0
H H17 4 0.2585 0.0972 0.2622 1.0
H H18 4 0.2874 0.1611 0.8788 1.0
H H19 4 0.2998 0.1523 0.9689 1.0
H H20 4 0.3054 0.7457 0.2302 1.0
H H21 4 0.3064 0.6388 0.1009 1.0
H H22 4 0.3788 0.0044 0.8427 1.0
H H23 4 0.3834 0.0605 0.6520 1.0
H H24 4 0.4038 0.5584 0.7824 1.0
H H25 4 0.4280 0.5851 0.4118 1.0
H H26 4 0.4317 0.6325 0.3269 1.0
H H27 4 0.4410 0.2111 0.5745 1.0
H H28 4 0.4647 0.1702 0.3209 1.0
H H29 4 0.4723 0.2469 0.9431 1.0
C C30 4 0.0534 0.0205 0.0984 1.0
C C31 4 0.0621 0.1476 0.0591 1.0
C C32 4 0.0772 0.7460 0.1171 1.0
C C33 4 0.0894 0.6157 0.5834 1.0
C C34 4 0.1067 0.1466 0.0019 1.0
C C35 4 0.1104 0.6203 0.0951 1.0
C C36 4 0.1346 0.0119 0.8268 1.0
C C37 4 0.1374 0.6132 0.5299 1.0
C C38 4 0.1445 0.0183 0.9881 1.0
C C39 4 0.1605 0.6320 0.0439 1.0
C C40 4 0.2284 0.1266 0.2133 1.0
C C41 4 0.2616 0.1577 0.9224 1.0
C C42 4 0.2692 0.7268 0.2640 1.0
C C43 4 0.3321 0.5821 0.0686 1.0
C C44 4 0.3644 0.5432 0.9518 1.0
C C45 4 0.3646 0.5974 0.8786 1.0
C C46 4 0.3776 0.0391 0.5996 1.0
C C47 4 0.3986 0.5941 0.3604 1.0
C C48 4 0.4029 0.5207 0.8315 1.0
C C49 4 0.4078 0.0853 0.4781 1.0
C C50 4 0.4130 0.1251 0.5547 1.0
C C51 4 0.4412 0.1142 0.3553 1.0
C C52 4 0.4448 0.1643 0.4271 1.0
N N53 4 0.1767 0.7389 0.5139 1.0
N N54 4 0.2491 0.2214 0.6949 1.0
N N55 4 0.3231 0.6212 0.9968 1.0
Cl Cl56 4 0.0962 0.5230 0.8419 1.0
Cl Cl57 4 0.3904 0.5313 0.6140 1.0
O O58 4 0.0530 0.5502 0.8967 1.0
O O59 4 0.0736 0.1110 0.3031 1.0
O O60 4 0.0883 0.6346 0.7885 1.0
O O61 4 0.1766 0.5209 0.8750 1.0
O O62 4 0.2228 0.1729 0.6337 1.0
O O63 4 0.2926 0.1516 0.7417 1.0
O O64 4 0.3102 0.5582 0.5885 1.0
O O65 4 0.4006 0.1010 0.1596 1.0
O O66 4 0.4225 0.6576 0.6580 1.0
O O67 4 0.4264 0.5136 0.5500 1.0
]
|
[0.403,0.692,0.463,0.505,0.403,0.344,0.651,0.913,0.615,0.281,0.36,0.383,0.281,0.223,0.569,0.248,0.315,0.448,0.856,0.864,1.0,0.597,0.589,0.517,0.473,0.46,0.428,0.403,0.383,0.355,0.33,0.325,0.305,0.273,0.255,0.237,0.237,0.232,0.22,0.205]
|
COD
|
2220945
|
C28H40N2O3S
|
data_[H160C112S4N8O12]
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 [10.3873]
_cell_length_b [25.7730]
_cell_length_c [10.4127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H40C28SN2O3]
_chemical_formula_sum '[H160 C112 S4 N8 O12]'
_cell_volume [2765.1997]
_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 0.0017 0.7745 0.7267 0.62
H H1 2 0.0160 0.3032 0.2767 0.38
H H2 2 0.0210 0.8709 0.7590 0.62
H H3 2 0.0223 0.8121 0.9511 0.62
H H4 2 0.0243 0.9939 0.2827 1.0
H H5 2 0.0333 0.7193 0.3644 1.0
H H6 2 0.0376 0.8696 0.8932 0.38
H H7 2 0.0382 0.1685 0.4103 1.0
H H8 2 0.0437 0.8761 0.3307 1.0
H H9 2 0.0481 0.6246 0.0287 1.0
H H10 2 0.0578 0.6247 0.8075 1.0
H H11 2 0.0598 0.3506 0.5912 1.0
H H12 2 0.0600 0.2416 0.8470 1.0
H H13 2 0.0605 0.3446 0.8623 1.0
H H14 2 0.0683 0.7484 0.8945 0.38
H H15 2 0.0697 0.2534 0.5763 1.0
H H16 2 0.0711 0.7949 0.9919 0.38
H H17 2 0.0788 0.0106 0.6640 1.0
H H18 2 0.0854 0.8274 0.6412 0.38
H H19 2 0.0879 0.5831 0.4923 0.379
H H20 2 0.0929 0.7683 0.6770 0.38
H H21 2 0.0952 0.4342 0.4268 0.379
H H22 2 0.0985 0.9533 0.1207 1.0
H H23 2 0.1117 0.0133 0.1011 1.0
H H24 2 0.1129 0.1155 0.4206 1.0
H H25 2 0.1133 0.5461 0.3572 0.621
H H26 2 0.1185 0.7375 0.7723 0.62
H H27 2 0.1200 0.7940 0.2797 1.0
H H28 2 0.1237 0.7737 0.6520 0.62
H H29 2 0.1266 0.7985 0.4308 1.0
H H30 2 0.1313 0.4780 0.3333 0.379
H H31 2 0.1322 0.8939 0.8038 0.38
H H32 2 0.1329 0.8671 0.6715 0.62
H H33 2 0.1384 0.5867 0.5775 0.621
H H34 2 0.1421 0.5507 0.6992 0.621
H H35 2 0.1450 0.5550 0.3785 0.379
H H36 2 0.1474 0.4872 0.3450 0.621
H H37 2 0.1479 0.8421 0.0082 0.62
H H38 2 0.1486 0.7813 0.0026 0.62
H H39 2 0.1567 0.4297 0.5404 0.621
H H40 2 0.1571 0.8954 0.8057 0.62
H H41 2 0.1595 0.4917 0.9175 1.0
H H42 2 0.1616 0.4963 0.0682 1.0
H H43 2 0.1638 0.3740 0.7924 1.0
H H44 2 0.1656 0.4586 0.6687 0.379
H H45 2 0.1703 0.4572 0.6757 0.621
H H46 2 0.1838 0.8788 0.9469 0.38
H H47 2 0.1901 0.1679 0.4363 1.0
H H48 2 0.1914 0.5167 0.7088 0.379
H H49 2 0.1945 0.9748 0.0288 1.0
H H50 2 0.1972 0.7624 0.9828 0.38
H H51 2 0.2294 0.6941 0.5413 1.0
H H52 2 0.2357 0.5689 0.5058 0.379
H H53 2 0.2357 0.6896 0.3228 1.0
H H54 2 0.2392 0.4534 0.4338 0.379
H H55 2 0.2398 0.5740 0.9860 1.0
H H56 2 0.2508 0.4164 0.0205 1.0
H H57 2 0.2531 0.5261 0.4076 0.621
H H58 2 0.2538 0.2968 0.7319 1.0
H H59 2 0.2569 0.2997 0.1052 1.0
H H60 2 0.2648 0.5556 0.6265 0.621
H H61 2 0.2716 0.2031 0.7446 1.0
H H62 2 0.2804 0.4629 0.5867 0.621
H H63 2 0.2815 0.9036 0.2408 1.0
H H64 2 0.2865 0.4877 0.6277 0.379
H H65 2 0.2910 0.0030 0.7852 1.0
H H66 2 0.2988 0.2648 0.3831 1.0
H H67 2 0.2996 0.3630 0.3563 1.0
H H68 2 0.3014 0.1802 0.2542 1.0
H H69 2 0.3021 0.6557 0.7590 1.0
H H70 2 0.3078 0.8180 0.6362 1.0
H H71 2 0.3083 0.0593 0.1853 1.0
H H72 2 0.3163 0.1769 0.0359 1.0
H H73 2 0.3283 0.3645 0.5077 1.0
H H74 2 0.3330 0.5539 0.1962 1.0
H H75 2 0.3409 0.2699 0.5325 1.0
H H76 2 0.3439 0.4513 0.2157 1.0
H H77 2 0.3486 0.5429 0.9274 1.0
H H78 2 0.3532 0.4444 0.9456 1.0
H H79 2 0.3577 0.8039 0.0192 1.0
H H80 2 0.3697 0.9258 0.1422 1.0
H H81 2 0.3853 0.7889 0.4584 1.0
H H82 2 0.3885 0.8496 0.4711 1.0
H H83 2 0.3944 0.0205 0.1175 1.0
H H84 2 0.4112 0.9323 0.2914 1.0
H H85 2 0.4196 0.3939 0.4233 1.0
H H86 2 0.4243 0.0307 0.2667 1.0
H H87 2 0.4246 0.2368 0.4478 1.0
H H88 2 0.4267 0.6906 0.7740 1.0
H H89 2 0.4270 0.1124 0.6142 1.0
H H90 2 0.4321 0.2997 0.8619 1.0
H H91 2 0.4391 0.1142 0.3971 1.0
H H92 2 0.4400 0.6301 0.7834 1.0
H H93 2 0.4534 0.4233 0.1516 1.0
H H94 2 0.4566 0.0949 0.9023 1.0
H H95 2 0.4638 0.9956 0.5418 1.0
H H96 2 0.4660 0.0012 0.9129 1.0
H H97 2 0.4762 0.8217 0.3804 1.0
C C98 2 0.0129 0.3463 0.6653 1.0
C C99 2 0.0178 0.1355 0.1614 1.0
C C100 2 0.0193 0.2505 0.6483 1.0
C C101 2 0.0238 0.1347 0.0282 1.0
C C102 2 0.0265 0.0032 0.4744 1.0
C C103 2 0.0682 0.7970 0.3505 1.0
C C104 2 0.0730 0.8020 0.7070 0.38
C C105 2 0.0807 0.9960 0.3594 1.0
C C106 2 0.0944 0.7708 0.7356 0.62
C C107 2 0.1084 0.3436 0.7882 1.0
C C108 2 0.1115 0.0060 0.5857 1.0
C C109 2 0.1116 0.2457 0.7751 1.0
C C110 2 0.1130 0.8671 0.7591 0.62
C C111 2 0.1151 0.1509 0.3919 1.0
C C112 2 0.1154 0.8123 0.9591 0.62
C C113 2 0.1200 0.7763 0.9350 0.38
C C114 2 0.1218 0.1519 0.2483 1.0
C C115 2 0.1219 0.5078 0.5257 1.0
C C116 2 0.1248 0.8694 0.8720 0.38
C C117 2 0.1358 0.1489 0.9823 1.0
C C118 2 0.1498 0.4638 0.4188 0.379
C C119 2 0.1500 0.5580 0.4710 0.379
C C120 2 0.1576 0.9809 0.1074 1.0
C C121 2 0.1586 0.8145 0.8263 1.0
C C122 2 0.1624 0.5177 0.3978 0.621
C C123 2 0.1717 0.5548 0.6161 0.621
C C124 2 0.1884 0.4600 0.5878 0.621
C C125 2 0.1941 0.2948 0.7975 1.0
C C126 2 0.1975 0.4914 0.6420 0.379
C C127 2 0.2129 0.9917 0.3516 1.0
C C128 2 0.2158 0.4946 0.9990 1.0
C C129 2 0.2312 0.1679 0.1981 1.0
C C130 2 0.2404 0.1663 0.0671 1.0
C C131 2 0.2460 0.0021 0.5860 1.0
C C132 2 0.2657 0.9829 0.2213 1.0
C C133 2 0.2970 0.9959 0.4683 1.0
C C134 2 0.2971 0.5442 0.9987 1.0
C C135 2 0.2986 0.6774 0.5103 1.0
C C136 2 0.3027 0.6753 0.3795 1.0
C C137 2 0.3032 0.4475 0.0178 1.0
C C138 2 0.3061 0.8105 0.8275 1.0
C C139 2 0.3298 0.0034 0.7095 1.0
C C140 2 0.3388 0.9314 0.2242 1.0
C C141 2 0.3567 0.0275 0.1953 1.0
C C142 2 0.3632 0.8137 0.7129 1.0
C C143 2 0.3668 0.3636 0.4286 1.0
C C144 2 0.3715 0.2672 0.4496 1.0
C C145 2 0.3865 0.5503 0.1256 1.0
C C146 2 0.3905 0.6582 0.7416 1.0
C C147 2 0.3908 0.8054 0.9404 1.0
C C148 2 0.3927 0.2987 0.9373 1.0
C C149 2 0.3944 0.4526 0.1435 1.0
C C150 2 0.3946 0.6553 0.5975 1.0
C C151 2 0.4067 0.6518 0.3316 1.0
C C152 2 0.4230 0.3055 0.1781 1.0
C C153 2 0.4395 0.8192 0.4603 1.0
C C154 2 0.4510 0.3149 0.4264 1.0
C C155 2 0.4732 0.5025 0.1517 1.0
C C156 2 0.4751 0.3023 0.0611 1.0
C C157 2 0.4943 0.8110 0.7039 1.0
C C158 2 0.4964 0.6303 0.5467 1.0
C C159 2 0.4966 0.1288 0.5829 1.0
S S160 2 0.1482 0.1444 0.8158 1.0
S S161 2 0.4176 0.6534 0.1637 1.0
N N162 2 0.1968 0.2000 0.7708 1.0
N N163 2 0.2698 0.2941 0.9268 1.0
N N164 2 0.4524 0.0050 0.7192 1.0
N N165 2 0.4677 0.5975 0.1223 1.0
O O166 2 0.0211 0.1345 0.7513 1.0
O O167 2 0.2506 0.1083 0.7987 1.0
O O168 2 0.2903 0.6621 0.0984 1.0
O O169 2 0.2930 0.3030 0.1795 1.0
O O170 2 0.4273 0.9927 0.4676 1.0
O O171 2 0.4811 0.1895 0.8563 1.0
]
|
[0.591,0.367,0.326,0.195,0.216,0.237,0.814,0.814,0.245,0.149,0.147,0.162,0.502,0.55,0.148,0.132,0.29,0.29,0.294,0.317,1.0,0.175,0.15,0.125,0.096,0.095,0.093,0.093,0.087,0.083,0.081,0.079,0.071,0.068,0.059,0.058,0.055,0.053,0.053,0.051]
|
COD
|
2239153
|
C42H58Cl6N6O20P6
|
data_[P6H58C42N6Cl6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5760]
_cell_length_b [10.1870]
_cell_length_c [17.3920]
_cell_angle_alpha [94.4800]
_cell_angle_beta [103.7400]
_cell_angle_gamma [112.2500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P3H29C21N3Cl3O10]
_chemical_formula_sum '[P6 H58 C42 N6 Cl6 O20]'
_cell_volume [1498.4559]
_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 0.1069 0.7698 0.5060 1.0
P P1 2 0.1363 0.3463 0.4119 1.0
P P2 2 0.3223 0.6276 0.5214 1.0
H H3 2 0.0210 0.5160 0.6660 1.0
H H4 2 0.0400 0.1981 0.1103 1.0
H H5 2 0.0729 0.0845 0.7211 1.0
H H6 2 0.0880 0.4090 0.6520 1.0
H H7 2 0.1046 0.7990 0.2399 1.0
H H8 2 0.1076 0.7024 0.3057 1.0
H H9 2 0.1127 0.0357 0.6443 1.0
H H10 2 0.1285 0.2070 0.2477 1.0
H H11 2 0.1381 0.0994 0.0233 1.0
H H12 2 0.1671 0.9872 0.7254 1.0
H H13 2 0.1818 0.6886 0.2359 1.0
H H14 2 0.1980 0.5580 0.6560 1.0
H H15 2 0.2030 0.2140 0.5690 1.0
H H16 2 0.2740 0.1040 0.5730 1.0
H H17 2 0.2745 0.5475 0.9855 1.0
H H18 2 0.2840 0.1660 0.3570 1.0
H H19 2 0.3157 0.4779 0.2176 1.0
H H20 2 0.3500 0.0500 0.3460 1.0
H H21 2 0.3600 0.2450 0.5550 1.0
H H22 2 0.3759 0.6634 0.7847 1.0
H H23 2 0.4170 0.8650 0.4230 1.0
H H24 2 0.4220 0.5766 0.1197 1.0
H H25 2 0.4343 0.9344 0.7924 1.0
H H26 2 0.4373 0.9109 0.2019 1.0
H H27 2 0.4447 0.5808 0.3514 1.0
H H28 2 0.4452 0.6940 0.9239 1.0
H H29 2 0.4460 0.2100 0.3448 1.0
H H30 2 0.4760 0.0150 0.5760 1.0
H H31 2 0.4996 0.0266 0.2809 1.0
C C32 2 0.0585 0.4089 0.8010 1.0
C C33 2 0.0981 0.7057 0.2497 1.0
C C34 2 0.1047 0.4298 0.8836 1.0
C C35 2 0.1155 0.1631 0.1303 1.0
C C36 2 0.1500 0.0641 0.7019 1.0
C C37 2 0.1629 0.5016 0.7657 1.0
C C38 2 0.1694 0.1698 0.2123 1.0
C C39 2 0.1740 0.1046 0.0786 1.0
C C40 2 0.2472 0.5356 0.9296 1.0
C C41 2 0.2839 0.1210 0.2412 1.0
C C42 2 0.2856 0.0540 0.1089 1.0
C C43 2 0.3021 0.1968 0.7253 1.0
C C44 2 0.3070 0.6054 0.8102 1.0
C C45 2 0.3467 0.0618 0.1907 1.0
C C46 2 0.3486 0.6230 0.8930 1.0
C C47 2 0.3718 0.2600 0.6685 1.0
C C48 2 0.3840 0.2630 0.8052 1.0
C C49 2 0.4108 0.5590 0.2319 1.0
C C50 2 0.4738 0.0117 0.2232 1.0
C C51 2 0.4744 0.6175 0.1737 1.0
C C52 2 0.4874 0.6200 0.3115 1.0
N N53 2 0.1152 0.4920 0.6790 1.0
N N54 2 0.2943 0.1977 0.5829 1.0
N N55 2 0.3436 0.1365 0.3284 1.0
Cl Cl56 2 0.0171 0.6787 0.0661 1.0
Cl Cl57 2 0.3110 0.1895 0.8816 1.0
Cl Cl58 2 0.3494 0.9747 0.0401 1.0
O O59 2 0.0196 0.2379 0.5654 1.0
O O60 2 0.0321 0.6948 0.5724 1.0
O O61 2 0.1293 0.4211 0.3425 1.0
O O62 2 0.1712 0.6560 0.4780 1.0
O O63 2 0.1743 0.2189 0.4106 1.0
O O64 2 0.2396 0.9092 0.5461 1.0
O O65 2 0.2550 0.4574 0.4931 1.0
O O66 2 0.3518 0.6539 0.6105 1.0
O O67 2 0.4313 0.9343 0.4002 1.0
O O68 2 0.4520 0.7054 0.4887 1.0
]
|
[0.31,0.256,0.282,0.179,0.292,0.326,0.263,0.243,0.28,0.258,0.303,0.187,0.233,0.212,0.21,0.355,0.365,0.364,0.484,0.243,1.0,0.917,0.6,0.577,0.444,0.437,0.401,0.361,0.358,0.349,0.342,0.326,0.301,0.288,0.287,0.262,0.261,0.258,0.257,0.254]
|
COD
|
2217254
|
C16H14NiO10
|
data_[Ni2H28C32O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3601]
_cell_length_b [14.4390]
_cell_length_c [7.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH14(C8O5)2]
_chemical_formula_sum '[Ni2 H28 C32 O20]'
_cell_volume [794.7563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0060 0.0630 0.6710 1.0
H H2 4 0.1170 0.2221 0.6100 1.0
H H3 4 0.1320 0.0030 0.3780 1.0
H H4 4 0.1662 0.7174 0.7677 1.0
H H5 4 0.2020 0.6236 0.2700 1.0
H H6 4 0.3989 0.6208 0.8285 1.0
H H7 4 0.4715 0.5624 0.3350 1.0
C C8 4 0.2350 0.1320 0.0993 1.0
C C9 4 0.2748 0.7424 0.7925 1.0
C C10 4 0.2857 0.1445 0.6007 1.0
C C11 4 0.2960 0.6627 0.2940 1.0
C C12 4 0.3998 0.1833 0.1369 1.0
C C13 4 0.4148 0.6845 0.8279 1.0
C C14 4 0.4213 0.2190 0.6374 1.0
C C15 4 0.4574 0.6264 0.3311 1.0
O O16 4 0.0588 0.5297 0.7854 1.0
O O17 4 0.1034 0.1715 0.1107 1.0
O O18 4 0.1404 0.1633 0.6202 1.0
O O19 4 0.2296 0.0472 0.0575 1.0
O O20 4 0.3147 0.0660 0.5568 1.0
]
|
[0.186,0.813,0.313,0.342,0.655,0.287,0.29,0.688,0.631,0.725,0.762,0.777,0.9,0.207,0.621,0.754,0.601,0.777,0.363,0.585,1.0,0.478,0.398,0.374,0.326,0.273,0.262,0.261,0.259,0.256,0.233,0.221,0.22,0.215,0.209,0.209,0.209,0.208,0.206,0.203]
|
COD
|
2236949
|
C12H10BrClN2O2S
|
data_[H40C48S4Br4N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6570]
_cell_length_b [14.3610]
_cell_length_c [7.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C12SBrN2ClO2]
_chemical_formula_sum '[H40 C48 S4 Br4 N8 Cl4 O8]'
_cell_volume [1364.7771]
_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 0.0210 0.0970 0.7500 1.0
H H1 4 0.0450 0.1890 0.8130 1.0
H H2 4 0.0712 0.7146 0.0745 1.0
H H3 4 0.0910 0.0570 0.0950 1.0
H H4 4 0.2252 0.6984 0.9911 1.0
H H5 4 0.2742 0.5286 0.5697 1.0
H H6 4 0.2842 0.5022 0.1912 1.0
H H7 4 0.4509 0.0257 0.8000 1.0
H H8 4 0.4611 0.6171 0.8742 1.0
H H9 4 0.4611 0.1817 0.3380 1.0
C C10 4 0.0789 0.6470 0.6248 1.0
C C11 4 0.1118 0.7335 0.5742 1.0
C C12 4 0.1417 0.5706 0.6229 1.0
C C13 4 0.2038 0.7433 0.5235 1.0
C C14 4 0.2332 0.5803 0.5710 1.0
C C15 4 0.2643 0.6667 0.5209 1.0
C C16 4 0.2700 0.0743 0.4480 1.0
C C17 4 0.3192 0.0354 0.6197 1.0
C C18 4 0.3248 0.1294 0.3458 1.0
C C19 4 0.4190 0.0518 0.6847 1.0
C C20 4 0.4252 0.1452 0.4097 1.0
C C21 4 0.4715 0.1063 0.5807 1.0
S S22 4 0.1387 0.0593 0.3895 1.0
Br Br23 4 0.2647 0.1908 0.1170 1.0
N N24 4 0.0166 0.1362 0.8324 1.0
N N25 4 0.1089 0.0195 0.1746 1.0
Cl Cl26 4 0.3794 0.6788 0.4508 1.0
O O27 4 0.0941 0.1493 0.3889 1.0
O O28 4 0.1163 0.5107 0.0184 1.0
]
|
[0.231,0.484,0.311,0.22,0.454,0.334,0.137,0.315,0.268,0.41,0.275,0.197,0.313,0.925,0.326,0.531,0.377,0.435,0.526,0.233,1.0,0.879,0.845,0.79,0.781,0.677,0.668,0.616,0.526,0.508,0.495,0.486,0.473,0.465,0.459,0.451,0.437,0.433,0.415,0.411]
|
COD
|
2019008
|
C16H26O6
|
data_[H52C32O12]
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 [14.9937]
_cell_length_b [5.0837]
_cell_length_c [11.4485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C8O3]
_chemical_formula_sum '[H52 C32 O12]'
_cell_volume [829.4149]
_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 0.0457 0.1516 0.6323 1.0
H H1 4 0.0645 0.0555 0.0944 1.0
H H2 4 0.1152 0.7106 0.2726 1.0
H H3 4 0.1365 0.6782 0.9850 1.0
H H4 4 0.1500 0.2423 0.6421 1.0
H H5 4 0.2095 0.6107 0.4648 1.0
H H6 4 0.2120 0.6426 0.7857 1.0
H H7 4 0.3492 0.5621 0.3771 1.0
H H8 4 0.3585 0.2370 0.7243 1.0
H H9 4 0.4177 0.7390 0.8382 1.0
H H10 4 0.4311 0.0468 0.6876 1.0
H H11 4 0.4573 0.5441 0.5941 1.0
H H12 4 0.4744 0.2496 0.9412 1.0
C C13 4 0.0900 0.2010 0.1512 1.0
C C14 4 0.1050 0.1110 0.2811 1.0
C C15 4 0.1567 0.6447 0.8155 1.0
C C16 4 0.1896 0.7030 0.9520 1.0
C C17 4 0.2694 0.5306 0.0217 1.0
C C18 4 0.3772 0.0514 0.7200 1.0
C C19 4 0.4034 0.5727 0.3452 1.0
C C20 4 0.4879 0.0601 0.9363 1.0
O O21 4 0.0763 0.2352 0.3521 1.0
O O22 4 0.2992 0.5990 0.1410 1.0
O O23 4 0.3038 0.1439 0.4798 1.0
]
|
[0.844,0.414,0.417,0.836,0.266,0.486,0.609,0.512,0.692,0.512,0.586,0.421,0.634,0.388,0.238,0.754,0.864,0.829,0.466,0.234,1.0,0.989,0.336,0.313,0.247,0.207,0.203,0.149,0.139,0.132,0.126,0.12,0.118,0.109,0.103,0.087,0.084,0.084,0.083,0.076]
|
COD
|
4318188
|
Ag2O
|
data_[Ag4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [4.7306]
_cell_length_b [4.7306]
_cell_length_c [4.7306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Ag2O]
_chemical_formula_sum '[Ag4 O2]'
_cell_volume [105.8648]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.2500 0.7500 1.0
O O1 2 0.0000 0.0000 0.0000 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
|
2008536
|
C18H12N2O
|
data_[H48C72N8O4]
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 [11.6620]
_cell_length_b [14.3230]
_cell_length_c [8.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C18N2O]
_chemical_formula_sum '[H48 C72 N8 O4]'
_cell_volume [1448.5829]
_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 0.0274 0.2436 0.8550 1.0
H H1 4 0.0633 0.0799 0.9300 1.0
H H2 4 0.1380 0.5400 0.9030 1.0
H H3 4 0.1895 0.5238 0.5650 1.0
H H4 4 0.2159 0.2049 0.6620 1.0
H H5 4 0.3065 0.7037 0.6140 1.0
H H6 4 0.3279 0.0335 0.2570 1.0
H H7 4 0.3379 0.6963 0.8840 1.0
H H8 4 0.3453 0.1942 0.3050 1.0
H H9 4 0.4020 0.0672 0.9320 1.0
H H10 4 0.4410 0.6404 0.4580 1.0
H H11 4 0.4987 0.6175 0.0040 1.0
C C12 4 0.0081 0.6738 0.9732 1.0
C C13 4 0.1000 0.6242 0.0719 1.0
C C14 4 0.1199 0.1008 0.0115 1.0
C C15 4 0.1265 0.1954 0.0402 1.0
C C16 4 0.1305 0.6510 0.2270 1.0
C C17 4 0.1576 0.5552 0.0076 1.0
C C18 4 0.1969 0.0414 0.0913 1.0
C C19 4 0.2102 0.2300 0.1456 1.0
C C20 4 0.2509 0.5054 0.0818 1.0
C C21 4 0.2790 0.0750 0.1977 1.0
C C22 4 0.2866 0.1698 0.2238 1.0
C C23 4 0.3329 0.0352 0.6375 1.0
C C24 4 0.3755 0.6738 0.6631 1.0
C C25 4 0.3924 0.6669 0.8185 1.0
C C26 4 0.4324 0.0836 0.7058 1.0
C C27 4 0.4498 0.0912 0.8627 1.0
C C28 4 0.4531 0.6368 0.5709 1.0
C C29 4 0.4882 0.6217 0.8877 1.0
N N30 4 0.0455 0.2446 0.4589 1.0
N N31 4 0.1584 0.6726 0.3510 1.0
O O32 4 0.0110 0.1517 0.6611 1.0
]
|
[0.282,0.178,0.337,0.222,0.429,0.371,0.357,0.455,0.342,0.354,0.211,0.274,0.587,0.295,0.379,0.632,0.375,0.438,0.688,0.635,1.0,0.86,0.846,0.47,0.336,0.262,0.249,0.247,0.242,0.198,0.185,0.17,0.164,0.149,0.135,0.131,0.125,0.123,0.117,0.113]
|
COD
|
2211531
|
C32H32Cu2N4O20
|
data_[Cu4H64C64N8O40]
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 [8.3260]
_cell_length_b [20.0280]
_cell_length_c [10.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C16(NO5)2]
_chemical_formula_sum '[Cu4 H64 C64 N8 O40]'
_cell_volume [1784.8947]
_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 0.3594 0.5005 0.5451 1.0
H H1 4 0.0314 0.7301 0.4148 1.0
H H2 4 0.0372 0.0773 0.3409 1.0
H H3 4 0.0424 0.6280 0.9804 1.0
H H4 4 0.0670 0.5156 0.6310 1.0
H H5 4 0.0850 0.0497 0.1130 1.0
H H6 4 0.0990 0.1924 0.0134 1.0
H H7 4 0.1051 0.6243 0.4501 1.0
H H8 4 0.1247 0.2081 0.2775 1.0
H H9 4 0.2357 0.2456 0.1894 1.0
H H10 4 0.2517 0.1665 0.2095 1.0
H H11 4 0.2569 0.0036 0.3608 1.0
H H12 4 0.2949 0.6902 0.7229 1.0
H H13 4 0.3974 0.5212 0.0583 1.0
H H14 4 0.4125 0.2255 0.9089 1.0
H H15 4 0.4236 0.1595 0.4454 1.0
H H16 4 0.4309 0.6169 0.8713 1.0
C C17 4 0.0473 0.0983 0.5266 1.0
C C18 4 0.0489 0.1934 0.0914 1.0
C C19 4 0.0944 0.0679 0.4212 1.0
C C20 4 0.1349 0.0839 0.6418 1.0
C C21 4 0.1763 0.2044 0.2015 1.0
C C22 4 0.2251 0.0240 0.4331 1.0
C C23 4 0.2663 0.0401 0.6574 1.0
C C24 4 0.3098 0.0096 0.5509 1.0
C C25 4 0.3538 0.0234 0.7848 1.0
C C26 4 0.3545 0.7070 0.7976 1.0
C C27 4 0.3628 0.7248 0.3208 1.0
C C28 4 0.4349 0.6637 0.8855 1.0
C C29 4 0.4486 0.6977 0.4291 1.0
C C30 4 0.4622 0.6239 0.4580 1.0
C C31 4 0.4718 0.2422 0.9838 1.0
C C32 4 0.4785 0.1891 0.5055 1.0
N N33 4 0.0907 0.1195 0.7513 1.0
N N34 4 0.2805 0.6805 0.2234 1.0
O O35 4 0.0298 0.6304 0.3912 1.0
O O36 4 0.0521 0.6168 0.7287 1.0
O O37 4 0.1352 0.0132 0.1167 1.0
O O38 4 0.1817 0.7056 0.1419 1.0
O O39 4 0.1992 0.1497 0.8164 1.0
O O40 4 0.2661 0.0149 0.8704 1.0
O O41 4 0.3169 0.6212 0.2276 1.0
O O42 4 0.3478 0.5980 0.5088 1.0
O O43 4 0.4106 0.0956 0.0644 1.0
O O44 4 0.4934 0.5193 0.7055 1.0
]
|
[0.299,0.397,0.781,0.218,0.154,0.568,0.899,0.23,0.311,0.364,0.407,0.384,0.517,0.468,0.654,0.321,0.414,0.455,0.295,0.722,1.0,0.919,0.664,0.656,0.647,0.639,0.559,0.524,0.524,0.52,0.483,0.429,0.426,0.42,0.414,0.397,0.386,0.373,0.366,0.366]
|
COD
|
2236975
|
C22H15Cl2FO2
|
data_[H60C88Cl8O8F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1977]
_cell_length_b [21.6887]
_cell_length_c [11.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C22Cl2O2F]
_chemical_formula_sum '[H60 C88 Cl8 O8 F4]'
_cell_volume [1905.2865]
_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 0.0530 0.1445 0.9813 1.0
H H1 4 0.0775 0.1386 0.6102 1.0
H H2 4 0.1000 0.5682 0.6686 1.0
H H3 4 0.1064 0.5719 0.0748 1.0
H H4 4 0.1131 0.5519 0.3760 1.0
H H5 4 0.1447 0.6561 0.4305 1.0
H H6 4 0.1970 0.1800 0.8360 1.0
H H7 4 0.2342 0.7399 0.8511 1.0
H H8 4 0.2548 0.0099 0.7152 1.0
H H9 4 0.2836 0.5018 0.8518 1.0
H H10 4 0.3302 0.0183 0.0321 1.0
H H11 4 0.3322 0.6537 0.9978 1.0
H H12 4 0.3918 0.6907 0.6414 1.0
H H13 4 0.3921 0.1217 0.7031 1.0
H H14 4 0.3999 0.5422 0.2535 1.0
C C15 4 0.0036 0.1109 0.6181 1.0
C C16 4 0.0085 0.1113 0.7400 1.0
C C17 4 0.1013 0.5693 0.7510 1.0
C C18 4 0.1060 0.5713 0.9928 1.0
C C19 4 0.1186 0.1569 0.8478 1.0
C C20 4 0.1208 0.1697 0.9616 1.0
C C21 4 0.2106 0.5299 0.8598 1.0
C C22 4 0.2144 0.5661 0.4620 1.0
C C23 4 0.2149 0.5311 0.9818 1.0
C C24 4 0.2218 0.2203 0.0569 1.0
C C25 4 0.2328 0.6276 0.4941 1.0
C C26 4 0.2938 0.1930 0.4511 1.0
C C27 4 0.3439 0.5243 0.5549 1.0
C C28 4 0.3486 0.2447 0.5370 1.0
C C29 4 0.3548 0.7280 0.9025 1.0
C C30 4 0.3640 0.0008 0.7205 1.0
C C31 4 0.3791 0.6481 0.6188 1.0
C C32 4 0.4127 0.6771 0.9889 1.0
C C33 4 0.4134 0.1606 0.4383 1.0
C C34 4 0.4747 0.7387 0.3916 1.0
C C35 4 0.4920 0.5445 0.6802 1.0
C C36 4 0.4926 0.1071 0.7890 1.0
Cl Cl37 4 0.0767 0.1694 0.3609 1.0
Cl Cl38 4 0.4000 0.6744 0.2836 1.0
O O39 4 0.2067 0.2363 0.1501 1.0
O O40 4 0.3327 0.0081 0.5855 1.0
F F41 4 0.3572 0.1117 0.3524 1.0
]
|
[0.636,0.53,0.269,0.529,0.519,0.689,0.872,0.265,0.432,0.63,0.263,0.325,0.188,0.348,0.472,0.352,0.277,0.358,0.716,0.463,1.0,0.99,0.87,0.838,0.829,0.738,0.693,0.651,0.649,0.635,0.574,0.546,0.54,0.536,0.53,0.522,0.508,0.49,0.489,0.488]
|
COD
|
2202529
|
C18H8Cl4O2
|
data_[H32C72Cl16O8]
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 [C2/c]
_cell_length_a [15.8948]
_cell_length_b [8.7186]
_cell_length_c [13.5633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C9Cl2O]
_chemical_formula_sum '[H32 C72 Cl16 O8]'
_cell_volume [1618.4748]
_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 0.0435 0.7380 0.5136 1.0
H H1 8 0.1128 0.4900 0.5710 1.0
H H2 8 0.1881 0.3820 0.4790 1.0
H H3 8 0.1995 0.4950 0.8350 1.0
C C4 8 0.0445 0.0730 0.8442 1.0
C C5 8 0.0689 0.0576 0.7464 1.0
C C6 8 0.0738 0.3077 0.9771 1.0
C C7 8 0.0811 0.2321 0.8917 1.0
C C8 8 0.1146 0.5469 0.5088 1.0
C C9 8 0.1281 0.3012 0.8401 1.0
C C10 8 0.1290 0.2004 0.7540 1.0
C C11 8 0.1602 0.4777 0.4562 1.0
C C12 8 0.1680 0.4482 0.8716 1.0
Cl Cl13 8 0.0909 0.0640 0.4552 1.0
Cl Cl14 8 0.1273 0.1108 0.2426 1.0
O O15 8 0.1669 0.2213 0.6974 1.0
]
|
[0.551,0.276,0.396,0.746,0.34,0.66,0.137,0.468,0.822,0.351,0.373,0.775,0.651,0.177,0.319,0.495,0.259,0.492,0.946,0.465,1.0,0.314,0.306,0.302,0.287,0.238,0.186,0.165,0.162,0.154,0.139,0.135,0.131,0.121,0.115,0.115,0.115,0.114,0.11,0.11]
|
COD
|
2216545
|
C8H10N2O3
|
data_[H180C144N36O54]
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 [R-3]
_cell_length_a [19.4079]
_cell_length_b [19.4079]
_cell_length_c [11.5250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H10C8N2O3]
_chemical_formula_sum '[H180 C144 N36 O54]'
_cell_volume [3759.4876]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0001 0.8700 0.4891 1.0
H H1 18 0.0051 0.0887 0.1444 1.0
H H2 18 0.0118 0.1630 0.2146 1.0
H H3 18 0.0128 0.0917 0.2828 1.0
H H4 18 0.0148 0.6968 0.7577 1.0
H H5 18 0.0224 0.8463 0.3807 1.0
H H6 18 0.0281 0.7298 0.2516 1.0
H H7 18 0.0385 0.5438 0.7661 1.0
H H8 18 0.0445 0.8483 0.9661 1.0
H H9 18 0.0829 0.5291 0.1824 1.0
C C10 18 0.0014 0.4385 0.6835 1.0
C C11 18 0.0095 0.8946 0.7838 1.0
C C12 18 0.0156 0.4040 0.5868 1.0
C C13 18 0.0429 0.2599 0.8410 1.0
C C14 18 0.0472 0.5198 0.7000 1.0
C C15 18 0.0523 0.7848 0.5727 1.0
C C16 18 0.0804 0.2147 0.8573 1.0
C C17 18 0.1002 0.8726 0.9540 1.0
N N18 18 0.0426 0.8781 0.4460 1.0
N N19 18 0.0863 0.8515 0.5113 1.0
O O20 18 0.0036 0.7566 0.2546 1.0
O O21 18 0.0208 0.2621 0.4312 1.0
O O22 18 0.0656 0.1596 0.7737 1.0
]
|
[0.564,0.398,0.49,0.306,0.425,0.776,0.552,0.61,0.718,0.583,0.455,0.438,0.632,0.835,0.747,0.425,0.869,0.983,0.277,0.845,1.0,0.616,0.442,0.421,0.362,0.318,0.308,0.304,0.285,0.268,0.259,0.236,0.228,0.191,0.177,0.167,0.164,0.151,0.15,0.146]
|
COD
|
2237232
|
C28H24O4
|
data_[H96C112O16]
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 [7.9219]
_cell_length_b [20.6794]
_cell_length_c [14.2314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7O]
_chemical_formula_sum '[H96 C112 O16]'
_cell_volume [2237.6819]
_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 0.0709 0.5860 0.1947 1.0
H H1 4 0.0829 0.2076 0.9327 1.0
H H2 4 0.1509 0.5530 0.0170 1.0
H H3 4 0.1647 0.6344 0.7183 1.0
H H4 4 0.1730 0.6012 0.8742 1.0
H H5 4 0.1797 0.6117 0.5529 1.0
H H6 4 0.1945 0.0394 0.6156 1.0
H H7 4 0.1985 0.0429 0.8208 1.0
H H8 4 0.2024 0.7459 0.5898 1.0
H H9 4 0.2048 0.6668 0.3966 1.0
H H10 4 0.2127 0.5406 0.4346 1.0
H H11 4 0.2243 0.7213 0.8893 1.0
H H12 4 0.2325 0.1534 0.7968 1.0
H H13 4 0.2798 0.2366 0.6324 1.0
H H14 4 0.2804 0.6516 0.1547 1.0
H H15 4 0.2932 0.2267 0.3942 1.0
H H16 4 0.3253 0.5160 0.1718 1.0
H H17 4 0.3567 0.5549 0.0234 1.0
H H18 4 0.3816 0.1151 0.7635 1.0
H H19 4 0.3978 0.0413 0.6183 1.0
H H20 4 0.3999 0.0379 0.8860 1.0
H H21 4 0.4295 0.1513 0.8671 1.0
H H22 4 0.4442 0.6028 0.3910 1.0
H H23 4 0.4806 0.6728 0.8739 1.0
C C24 4 0.0388 0.6279 0.1682 1.0
C C25 4 0.0520 0.2498 0.9073 1.0
C C26 4 0.1173 0.7276 0.1066 1.0
C C27 4 0.1323 0.1495 0.3466 1.0
C C28 4 0.1636 0.6668 0.1447 1.0
C C29 4 0.1766 0.2112 0.3842 1.0
C C30 4 0.1810 0.5899 0.7347 1.0
C C31 4 0.1861 0.5706 0.8270 1.0
C C32 4 0.1957 0.5670 0.5680 1.0
C C33 4 0.1994 0.5455 0.6629 1.0
C C34 4 0.2110 0.5045 0.8514 1.0
C C35 4 0.2144 0.5252 0.4977 1.0
C C36 4 0.2209 0.0219 0.1862 1.0
C C37 4 0.2252 0.0413 0.2831 1.0
C C38 4 0.2362 0.0413 0.0198 1.0
C C39 4 0.2374 0.1376 0.1223 1.0
C C40 4 0.2394 0.0651 0.1110 1.0
C C41 4 0.2568 0.5260 0.0230 1.0
C C42 4 0.2688 0.1094 0.3210 1.0
C C43 4 0.2959 0.0666 0.8667 1.0
C C44 4 0.2970 0.0130 0.6151 1.0
C C45 4 0.3100 0.6865 0.3911 1.0
C C46 4 0.3215 0.7474 0.8864 1.0
C C47 4 0.3385 0.1268 0.8194 1.0
C C48 4 0.3841 0.2436 0.1260 1.0
C C49 4 0.3936 0.1769 0.1202 1.0
C C50 4 0.4521 0.6486 0.3878 1.0
C C51 4 0.4737 0.7186 0.8776 1.0
O O52 4 0.1038 0.1630 0.1310 1.0
O O53 4 0.2270 0.0186 0.4433 1.0
O O54 4 0.2451 0.0867 0.9516 1.0
O O55 4 0.4167 0.1298 0.3304 1.0
]
|
[0.277,0.19,0.277,0.239,0.161,0.193,0.294,0.288,0.164,0.171,0.305,0.547,0.152,0.279,0.68,0.323,0.413,0.505,0.405,0.445,1.0,0.798,0.54,0.228,0.166,0.155,0.153,0.146,0.138,0.129,0.129,0.12,0.111,0.11,0.106,0.105,0.102,0.1,0.098,0.096]
|
COD
|
2202286
|
C25H22Au2Cl2P2
|
data_[P4H44Au4C50Cl4]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8560]
_cell_length_b [10.9120]
_cell_length_c [13.1160]
_cell_angle_alpha [96.8800]
_cell_angle_beta [102.8100]
_cell_angle_gamma [107.1900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H22Au2C25Cl2]
_chemical_formula_sum '[P4 H44 Au4 C50 Cl4]'
_cell_volume [1287.7915]
_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 0.1512 0.8374 0.8078 1.0
P P1 2 0.3131 0.7073 0.6684 1.0
H H2 2 0.0315 0.6178 0.0912 1.0
H H3 2 0.0624 0.3467 0.3747 1.0
H H4 2 0.0710 0.0453 0.7259 1.0
H H5 2 0.1086 0.9434 0.4178 1.0
H H6 2 0.1159 0.1518 0.1523 1.0
H H7 2 0.1340 0.6258 0.7508 1.0
H H8 2 0.1799 0.6947 0.9774 1.0
H H9 2 0.1925 0.3490 0.9243 1.0
H H10 2 0.2324 0.9591 0.1247 1.0
H H11 2 0.2389 0.3332 0.5200 1.0
H H12 2 0.2446 0.8156 0.2419 1.0
H H13 2 0.2631 0.1323 0.5375 1.0
H H14 2 0.2707 0.2536 0.0512 1.0
H H15 2 0.2834 0.6985 0.8356 1.0
H H16 2 0.2996 0.4972 0.7857 1.0
H H17 2 0.3330 0.4963 0.3791 1.0
H H18 2 0.3736 0.9311 0.5695 1.0
H H19 2 0.3813 0.6380 0.2607 1.0
H H20 2 0.4212 0.1651 0.1667 1.0
H H21 2 0.4299 0.3529 0.8129 1.0
H H22 2 0.4406 0.8647 0.3890 1.0
H H23 2 0.4631 0.3527 0.4045 1.0
Au Au24 2 0.1708 0.6623 0.5018 1.0
Au Au25 2 0.3337 0.0250 0.8863 1.0
C C26 2 0.0018 0.3375 0.9618 1.0
C C27 2 0.0075 0.9677 0.6767 1.0
C C28 2 0.0213 0.8468 0.6907 1.0
C C29 2 0.0376 0.7741 0.8936 1.0
C C30 2 0.0713 0.2640 0.3832 1.0
C C31 2 0.0840 0.2050 0.1067 1.0
C C32 2 0.0878 0.7086 0.9705 1.0
C C33 2 0.0984 0.0256 0.4084 1.0
C C34 2 0.1337 0.3187 0.9705 1.0
C C35 2 0.1750 0.2610 0.0410 1.0
C C36 2 0.1765 0.2566 0.4691 1.0
C C37 2 0.1893 0.1377 0.4795 1.0
C C38 2 0.2175 0.7035 0.7726 1.0
C C39 2 0.3125 0.9822 0.1871 1.0
C C40 2 0.3217 0.8972 0.2564 1.0
C C41 2 0.3775 0.5016 0.7531 1.0
C C42 2 0.4068 0.4962 0.3432 1.0
C C43 2 0.4097 0.5917 0.6927 1.0
C C44 2 0.4259 0.1038 0.2119 1.0
C C45 2 0.4361 0.9262 0.3439 1.0
C C46 2 0.4376 0.5817 0.2751 1.0
C C47 2 0.4531 0.9535 0.6323 1.0
C C48 2 0.4550 0.4151 0.7693 1.0
C C49 2 0.4580 0.8650 0.7004 1.0
C C50 2 0.4841 0.4114 0.3576 1.0
Cl Cl51 2 0.0419 0.6204 0.3271 1.0
Cl Cl52 2 0.4879 0.7796 0.0324 1.0
]
|
[0.267,0.34,0.323,0.391,0.416,0.302,0.492,0.38,0.368,0.432,0.328,0.477,0.528,0.697,0.239,0.526,0.602,0.406,0.496,0.613,1.0,0.9,0.578,0.391,0.383,0.347,0.346,0.346,0.331,0.328,0.308,0.305,0.303,0.298,0.293,0.28,0.276,0.272,0.257,0.245]
|
COD
|
2216659
|
F6IrRb2
|
data_[Rb2Ir1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9718]
_cell_length_b [5.9718]
_cell_length_c [4.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb2IrF6]
_chemical_formula_sum '[Rb2 Ir1 F6]'
_cell_volume [148.0574]
_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
[
Rb Rb0 2 0.3333 0.6667 0.7966 1.0
Ir Ir1 1 0.0000 0.0000 0.5000 1.0
F F2 6 0.1565 0.3130 0.2798 1.0
]
|
[0.679,0.332,0.947,0.44,0.56,0.69,0.59,0.758,0.957,0.933,0.832,0.9,0.59,0.813,0.957,0.19,0.758,0.516,0.933,0.56,1.0,0.786,0.644,0.629,0.546,0.525,0.429,0.426,0.424,0.346,0.289,0.278,0.262,0.235,0.226,0.139,0.133,0.11,0.108,0.107]
|
COD
|
2222159
|
C12H17NO4
|
data_[H34C24N2O8]
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 [5.4410]
_cell_length_b [10.2270]
_cell_length_c [11.3333]
_cell_angle_alpha [96.9930]
_cell_angle_beta [103.8180]
_cell_angle_gamma [99.5160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C12NO4]
_chemical_formula_sum '[H34 C24 N2 O8]'
_cell_volume [595.3438]
_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 0.0287 0.1791 0.4307 1.0
H H1 2 0.0395 0.6314 0.4205 1.0
H H2 2 0.0580 0.2000 0.8260 1.0
H H3 2 0.0980 0.9913 0.2847 1.0
H H4 2 0.1349 0.9954 0.8278 1.0
H H5 2 0.1747 0.5114 0.9215 1.0
H H6 2 0.1824 0.2389 0.2160 1.0
H H7 2 0.1895 0.7916 0.6795 1.0
H H8 2 0.2081 0.0444 0.5938 1.0
H H9 2 0.2555 0.5975 0.5292 1.0
H H10 2 0.2806 0.8547 0.4525 1.0
H H11 2 0.3505 0.6729 0.3064 1.0
H H12 2 0.3508 0.4052 0.7745 1.0
H H13 2 0.3649 0.1321 0.0734 1.0
H H14 2 0.4248 0.0151 0.7046 1.0
H H15 2 0.4355 0.3635 0.5850 1.0
H H16 2 0.4935 0.8207 0.5620 1.0
C C17 2 0.0903 0.0372 0.7533 1.0
C C18 2 0.1586 0.8432 0.6108 1.0
C C19 2 0.2263 0.6526 0.4631 1.0
C C20 2 0.2376 0.9931 0.6628 1.0
C C21 2 0.3037 0.5617 0.8921 1.0
C C22 2 0.3067 0.8006 0.5195 1.0
C C23 2 0.3156 0.2890 0.1890 1.0
C C24 2 0.3777 0.6177 0.3726 1.0
C C25 2 0.3889 0.6972 0.9347 1.0
C C26 2 0.4034 0.4260 0.2353 1.0
C C27 2 0.4083 0.4988 0.8054 1.0
C C28 2 0.4211 0.2257 0.1041 1.0
N N29 2 0.2738 0.7621 0.0236 1.0
O O30 2 0.1442 0.6903 0.0752 1.0
O O31 2 0.1593 0.1799 0.7856 1.0
O O32 2 0.2906 0.4771 0.3208 1.0
O O33 2 0.3059 0.8848 0.0428 1.0
]
|
[0.29,0.246,0.232,0.223,0.598,0.471,0.494,0.385,0.879,0.532,0.904,0.31,0.444,0.614,0.532,0.357,0.494,0.273,0.606,0.365,1.0,0.218,0.202,0.099,0.089,0.082,0.074,0.07,0.069,0.068,0.067,0.065,0.064,0.06,0.06,0.057,0.057,0.057,0.049,0.048]
|
COD
|
2011765
|
C15H21N5O2
|
data_[H84C60N20O8]
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 [29.2070]
_cell_length_b [6.5860]
_cell_length_c [7.4782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H21C15N5O2]
_chemical_formula_sum '[H84 C60 N20 O8]'
_cell_volume [1438.4864]
_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 0.1078 0.0594 0.9528 1.0
H H1 8 0.1115 0.6285 0.6305 0.5
H H2 8 0.1189 0.6285 0.5103 0.5
H H3 8 0.1347 0.5632 0.1055 1.0
H H4 8 0.1784 0.1283 0.3435 1.0
H H5 8 0.1786 0.5628 0.8374 1.0
H H6 8 0.2218 0.5620 0.1073 1.0
H H7 8 0.2490 0.0608 0.9554 1.0
H H8 4 0.0066 0.7500 0.2031 1.0
H H9 4 0.0554 0.7500 0.1310 1.0
H H10 4 0.1040 0.2500 0.3888 1.0
H H11 4 0.1079 0.7500 0.6906 0.5
H H12 4 0.1225 0.7500 0.4502 0.5
H H13 4 0.1510 0.2500 0.7180 1.0
H H14 4 0.2060 0.2500 0.7182 1.0
H H15 4 0.2489 0.2500 0.2274 1.0
C C16 8 0.1353 0.0603 0.0301 1.0
C C17 8 0.1784 0.0612 0.9147 1.0
C C18 8 0.2213 0.0613 0.0317 1.0
C C19 4 0.0097 0.7500 0.9468 1.0
C C20 4 0.0212 0.2500 0.3930 1.0
C C21 4 0.0271 0.7500 0.6520 1.0
C C22 4 0.0515 0.2500 0.2406 1.0
C C23 4 0.1043 0.7500 0.5603 1.0
C C24 4 0.1351 0.2500 0.1488 1.0
C C25 4 0.1784 0.2500 0.2658 1.0
C C26 4 0.1785 0.2500 0.7956 1.0
C C27 4 0.2211 0.2500 0.1495 1.0
N N28 4 0.0257 0.7500 0.1120 1.0
N N29 4 0.0317 0.2500 0.5670 1.0
N N30 4 0.0364 0.2500 0.0720 1.0
N N31 4 0.0420 0.7500 0.8152 1.0
N N32 4 0.0965 0.2500 0.2749 1.0
O O33 4 0.0563 0.7500 0.5155 1.0
O O34 4 0.0743 0.2500 0.6102 1.0
]
|
[0.264,0.404,0.541,0.329,0.458,0.796,0.136,0.848,0.628,0.636,0.41,0.512,0.683,0.799,0.402,0.202,0.273,0.306,0.462,0.535,1.0,0.695,0.446,0.234,0.21,0.19,0.189,0.174,0.107,0.101,0.1,0.091,0.09,0.079,0.074,0.073,0.068,0.067,0.053,0.046]
|
COD
|
2240237
|
C7H8N4S
|
data_[H32C28S4N16]
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 [Pbcm]
_cell_length_a [7.9309]
_cell_length_b [15.3350]
_cell_length_c [6.7158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H8C7SN4]
_chemical_formula_sum '[H32 C28 S4 N16]'
_cell_volume [816.7780]
_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 0.1499 0.0095 0.1316 1.0
H H1 8 0.3121 0.1342 0.6386 1.0
H H2 4 0.0135 0.0148 0.7500 1.0
H H3 4 0.1237 0.6723 0.7500 1.0
H H4 4 0.2414 0.2182 0.7500 1.0
H H5 4 0.4928 0.0156 0.2500 1.0
C C6 4 0.0858 0.0210 0.2500 1.0
C C7 4 0.1885 0.6340 0.2500 1.0
C C8 4 0.2325 0.6948 0.7500 1.0
C C9 4 0.2716 0.7151 0.2500 1.0
C C10 4 0.3247 0.1729 0.7500 1.0
C C11 4 0.4481 0.5680 0.2500 1.0
C C12 4 0.4484 0.7120 0.2500 1.0
S S13 4 0.0311 0.1341 0.2500 1.0
N N14 4 0.2779 0.5605 0.2500 1.0
N N15 4 0.3711 0.6472 0.7500 1.0
N N16 4 0.4577 0.1391 0.2500 1.0
N N17 4 0.4970 0.2044 0.7500 1.0
]
|
[0.607,0.513,0.508,0.394,0.792,0.192,0.29,0.39,0.623,0.316,0.47,0.297,0.295,0.526,0.668,0.231,0.865,0.281,0.972,0.146,1.0,0.996,0.92,0.81,0.8,0.722,0.667,0.628,0.613,0.6,0.597,0.578,0.522,0.515,0.477,0.467,0.449,0.425,0.356,0.343]
|
COD
|
2217644
|
C26H22N2O3
|
data_[H88C104N8O12]
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 [7.5640]
_cell_length_b [14.5490]
_cell_length_c [19.3970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H22C26N2O3]
_chemical_formula_sum '[H88 C104 N8 O12]'
_cell_volume [2134.6134]
_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 0.0153 0.1201 0.5731 1.0
H H1 4 0.0186 0.6705 0.4827 1.0
H H2 4 0.0226 0.5031 0.6895 1.0
H H3 4 0.0383 0.4609 0.7636 1.0
H H4 4 0.0406 0.8461 0.5201 1.0
H H5 4 0.0791 0.0938 0.6914 1.0
H H6 4 0.0832 0.1361 0.7660 1.0
H H7 4 0.1170 0.1407 0.2912 1.0
H H8 4 0.1204 0.5240 0.4971 1.0
H H9 4 0.1273 0.2864 0.8281 1.0
H H10 4 0.1395 0.6136 0.2543 1.0
H H11 4 0.1400 0.0955 0.1805 1.0
H H12 4 0.1484 0.9819 0.7677 1.0
H H13 4 0.1690 0.9490 0.5925 1.0
H H14 4 0.1718 0.5117 0.0817 1.0
H H15 4 0.2035 0.6743 0.3643 1.0
H H16 4 0.2091 0.7311 0.0941 1.0
H H17 4 0.2134 0.6990 0.9762 1.0
H H18 4 0.2406 0.6740 0.1996 1.0
H H19 4 0.2416 0.8963 0.8920 1.0
H H20 4 0.2473 0.9250 0.0094 1.0
H H21 4 0.2484 0.2214 0.8720 1.0
C C22 4 0.0127 0.3553 0.3258 1.0
C C23 4 0.0186 0.1332 0.5262 1.0
C C24 4 0.0219 0.0932 0.7361 1.0
C C25 4 0.0256 0.1701 0.3865 1.0
C C26 4 0.0276 0.2827 0.2087 1.0
C C27 4 0.0279 0.0022 0.7651 1.0
C C28 4 0.0292 0.3827 0.1775 1.0
C C29 4 0.0328 0.1856 0.3096 1.0
C C30 4 0.0972 0.2813 0.2852 1.0
C C31 4 0.1013 0.6584 0.5170 1.0
C C32 4 0.1162 0.6991 0.0739 1.0
C C33 4 0.1185 0.6799 0.0032 1.0
C C34 4 0.1195 0.8258 0.5536 1.0
C C35 4 0.1399 0.6722 0.2306 1.0
C C36 4 0.1485 0.2306 0.1592 1.0
C C37 4 0.1578 0.3832 0.1202 1.0
C C38 4 0.1591 0.1057 0.4884 1.0
C C39 4 0.1615 0.7306 0.5588 1.0
C C40 4 0.1623 0.5702 0.5259 1.0
C C41 4 0.1626 0.1235 0.4182 1.0
C C42 4 0.1885 0.1394 0.1512 1.0
C C43 4 0.1951 0.8869 0.5978 1.0
C C44 4 0.2021 0.7050 0.7879 1.0
C C45 4 0.2143 0.4520 0.0771 1.0
C C46 4 0.2194 0.2934 0.1117 1.0
C C47 4 0.2469 0.2732 0.8414 1.0
N N48 4 0.0479 0.9097 0.1393 1.0
N N49 4 0.1489 0.7478 0.2801 1.0
O O50 4 0.0623 0.9446 0.3024 1.0
O O51 4 0.0975 0.7639 0.8007 1.0
O O52 4 0.1641 0.6197 0.7708 1.0
]
|
[0.135,0.242,0.287,0.101,0.139,0.278,0.34,0.303,0.155,0.277,0.251,0.281,0.203,0.366,0.195,0.165,0.27,0.291,0.204,0.453,1.0,0.497,0.41,0.345,0.343,0.298,0.286,0.278,0.241,0.228,0.216,0.175,0.174,0.17,0.165,0.162,0.157,0.152,0.146,0.138]
|
COD
|
2212811
|
C21H15ClN2
|
data_[H60C84N8Cl4]
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 [P-1]
_cell_length_a [9.0505]
_cell_length_b [10.9501]
_cell_length_c [18.0232]
_cell_angle_alpha [81.7630]
_cell_angle_beta [80.1460]
_cell_angle_gamma [77.4990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C21N2Cl]
_chemical_formula_sum '[H60 C84 N8 Cl4]'
_cell_volume [1707.5878]
_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 2 0.0220 0.8790 0.2781 1.0
H H1 2 0.0340 0.6200 0.4971 0.169
H H2 2 0.0410 0.1401 0.3836 1.0
H H3 2 0.0820 0.5136 0.7188 1.0
H H4 2 0.0835 0.1790 0.9639 1.0
H H5 2 0.1064 0.4396 0.1804 1.0
H H6 2 0.1135 0.8012 0.4363 0.169
H H7 2 0.1138 0.6635 0.6176 1.0
H H8 2 0.1305 0.2692 0.0630 1.0
H H9 2 0.1338 0.9995 0.1551 1.0
H H10 2 0.1338 0.4287 0.4491 0.169
H H11 2 0.1350 0.7581 0.8479 1.0
H H12 2 0.1562 0.9898 0.6409 1.0
H H13 2 0.1691 0.4973 0.4373 0.831
H H14 2 0.1711 0.9170 0.9087 1.0
H H15 2 0.1770 0.6507 0.1002 1.0
H H16 2 0.2366 0.9380 0.5199 1.0
H H17 2 0.2444 0.4411 0.0403 1.0
H H18 2 0.2605 0.4389 0.8177 1.0
H H19 2 0.2664 0.2447 0.1818 1.0
H H20 2 0.2984 0.7013 0.7411 1.0
H H21 2 0.3000 0.3670 0.3467 0.831
H H22 2 0.3095 0.5260 0.9175 1.0
H H23 2 0.3131 0.4187 0.3404 0.169
H H24 2 0.3646 0.0145 0.0811 1.0
H H25 2 0.3653 0.0666 0.4320 1.0
H H26 2 0.3682 0.0226 0.8624 1.0
H H27 2 0.4052 0.6685 0.0248 1.0
H H28 2 0.4153 0.2461 0.4651 1.0
H H29 2 0.4388 0.4494 0.2378 0.831
H H30 2 0.4468 0.6621 0.2196 0.831
H H31 2 0.4620 0.1690 0.7381 1.0
H H32 2 0.4960 0.8046 0.6931 1.0
H H33 2 0.4999 0.8511 0.0162 1.0
C C34 2 0.0087 0.1922 0.8114 1.0
C C35 2 0.0187 0.5928 0.7184 1.0
C C36 2 0.0375 0.6821 0.6583 1.0
C C37 2 0.0560 0.2004 0.3426 1.0
C C38 2 0.0941 0.3793 0.2218 1.0
C C39 2 0.1059 0.6160 0.4535 0.169
C C40 2 0.1276 0.2500 0.9540 1.0
C C41 2 0.1297 0.2468 0.8159 1.0
C C42 2 0.1318 0.8225 0.1370 1.0
C C43 2 0.1536 0.7246 0.4171 0.169
C C44 2 0.1570 0.3033 0.0134 1.0
C C45 2 0.1631 0.3007 0.8798 1.0
C C46 2 0.1657 0.5014 0.4248 0.169
C C47 2 0.1689 0.1852 0.7045 1.0
C C48 2 0.1723 0.1707 0.2830 1.0
C C49 2 0.1887 0.9319 0.1297 1.0
C C50 2 0.1896 0.2622 0.2225 1.0
C C51 2 0.2068 0.0431 0.6056 1.0
C C52 2 0.2145 0.7243 0.0966 1.0
C C53 2 0.2152 0.7997 0.8291 1.0
C C54 2 0.2245 0.4057 0.0001 1.0
C C55 2 0.2247 0.5303 0.3937 0.831
C C56 2 0.2295 0.6577 0.3828 0.831
C C57 2 0.2312 0.1536 0.6275 1.0
C C58 2 0.2334 0.4043 0.8671 1.0
C C59 2 0.2368 0.8945 0.8650 1.0
C C60 2 0.2556 0.0114 0.5334 1.0
C C61 2 0.2610 0.7186 0.3519 0.169
C C62 2 0.2631 0.4563 0.9268 1.0
C C63 2 0.2695 0.0442 0.2846 1.0
C C64 2 0.2731 0.4954 0.3596 0.169
C C65 2 0.3032 0.4523 0.3394 0.831
C C66 2 0.3102 0.2298 0.5730 1.0
C C67 2 0.3124 0.7664 0.7655 1.0
C C68 2 0.3127 0.7071 0.3176 0.831
C C69 2 0.3192 0.8416 0.3038 1.0
C C70 2 0.3208 0.6039 0.3232 0.169
C C71 2 0.3265 0.9411 0.0849 1.0
C C72 2 0.3325 0.0880 0.4810 1.0
C C73 2 0.3509 0.7347 0.0516 1.0
C C74 2 0.3551 0.9578 0.8375 1.0
C C75 2 0.3612 0.1955 0.5006 1.0
C C76 2 0.3864 0.5016 0.2742 0.831
C C77 2 0.3911 0.6291 0.2632 0.831
C C78 2 0.4071 0.8441 0.0462 1.0
C C79 2 0.4224 0.0064 0.2593 1.0
C C80 2 0.4311 0.8280 0.7368 1.0
C C81 2 0.4541 0.9245 0.7726 1.0
N N82 2 0.0375 0.1521 0.7409 1.0
N N83 2 0.2059 0.9399 0.3127 1.0
N N84 2 0.2291 0.2421 0.7485 1.0
N N85 2 0.4507 0.8777 0.2714 1.0
Cl Cl86 2 0.1305 0.7487 0.4518 0.831
Cl Cl87 2 0.3445 0.3706 0.5921 1.0
Cl Cl88 2 0.4448 0.5928 0.2435 0.169
]
|
[0.295,0.243,0.298,0.235,0.226,0.2,0.275,0.262,0.235,0.233,0.235,0.292,0.223,0.287,0.305,0.326,0.336,0.257,0.194,0.271,1.0,0.984,0.852,0.826,0.788,0.717,0.661,0.638,0.575,0.508,0.492,0.436,0.389,0.373,0.367,0.363,0.362,0.287,0.285,0.246]
|
COD
|
2236835
|
C24H29NO3
|
data_[H116C96N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7981]
_cell_length_b [13.6139]
_cell_length_c [16.7098]
_cell_angle_alpha [74.3630]
_cell_angle_beta [80.4640]
_cell_angle_gamma [83.5630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H29C24NO3]
_chemical_formula_sum '[H116 C96 N4 O12]'
_cell_volume [2111.4240]
_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 0.0042 0.9067 0.4734 1.0
H H1 2 0.0052 0.5426 0.6178 1.0
H H2 2 0.0339 0.0033 0.3323 1.0
H H3 2 0.0452 0.4496 0.8924 1.0
H H4 2 0.0556 0.0723 0.6891 1.0
H H5 2 0.0755 0.4122 0.7540 1.0
H H6 2 0.0777 0.9700 0.8718 1.0
H H7 2 0.0885 0.8886 0.3413 1.0
H H8 2 0.0927 0.7406 0.1902 1.0
H H9 2 0.0929 0.5892 0.9350 1.0
H H10 2 0.0973 0.1594 0.5503 1.0
H H11 2 0.0983 0.3172 0.6573 1.0
H H12 2 0.1046 0.4224 0.4995 1.0
H H13 2 0.1057 0.2194 0.0039 1.0
H H14 2 0.1086 0.4249 0.2596 1.0
H H15 2 0.1215 0.1224 0.9103 1.0
H H16 2 0.1256 0.5267 0.8162 1.0
H H17 2 0.1321 0.8526 0.1778 1.0
H H18 2 0.1455 0.8182 0.5769 1.0
H H19 2 0.1471 0.6907 0.5117 1.0
H H20 2 0.1571 0.8854 0.7673 1.0
H H21 2 0.1699 0.1531 0.4102 1.0
H H22 2 0.1733 0.4906 0.9830 1.0
H H23 2 0.1799 0.8123 0.8549 1.0
H H24 2 0.1828 0.7322 0.3063 1.0
H H25 2 0.1937 0.7901 0.0541 1.0
H H26 2 0.2042 0.0245 0.8121 1.0
H H27 2 0.2060 0.1604 0.1253 1.0
H H28 2 0.2278 0.3237 0.1677 1.0
H H29 2 0.2381 0.7730 0.4480 1.0
H H30 2 0.2518 0.5681 0.9070 1.0
H H31 2 0.2675 0.4381 0.1408 1.0
H H32 2 0.2821 0.1972 0.6501 1.0
H H33 2 0.2940 0.5931 0.2713 1.0
H H34 2 0.3019 0.8022 0.2574 1.0
H H35 2 0.3050 0.8670 0.7950 1.0
H H36 2 0.3074 0.1461 0.2857 1.0
H H37 2 0.3122 0.5255 0.6034 1.0
H H38 2 0.3272 0.0012 0.1508 1.0
H H39 2 0.3276 0.3459 0.4950 1.0
H H40 2 0.3311 0.5976 0.4636 1.0
H H41 2 0.3439 0.8796 0.6032 1.0
H H42 2 0.3719 0.3496 0.0414 1.0
H H43 2 0.3888 0.5872 0.7024 1.0
H H44 2 0.4107 0.6462 0.2941 1.0
H H45 2 0.4119 0.2677 0.9179 1.0
H H46 2 0.4178 0.8488 0.0103 1.0
H H47 2 0.4364 0.6744 0.4671 1.0
H H48 2 0.4420 0.1711 0.7422 1.0
H H49 2 0.4502 0.1998 0.4917 1.0
H H50 2 0.4520 0.2751 0.1102 1.0
H H51 2 0.4696 0.0116 0.2800 1.0
H H52 2 0.4715 0.5370 0.5753 1.0
H H53 2 0.4809 0.8864 0.1480 1.0
H H54 2 0.4811 0.5892 0.1692 1.0
H H55 2 0.4836 0.3907 0.0790 1.0
H H56 2 0.4864 0.7443 0.6752 1.0
H H57 2 0.4903 0.8797 0.3993 1.0
C C58 2 0.0074 0.9342 0.3472 1.0
C C59 2 0.0616 0.0923 0.5644 1.0
C C60 2 0.0859 0.4292 0.3800 1.0
C C61 2 0.1329 0.4804 0.8710 1.0
C C62 2 0.1500 0.3639 0.7516 1.0
C C63 2 0.1504 0.4074 0.4503 1.0
C C64 2 0.1538 0.4101 0.3067 1.0
C C65 2 0.1538 0.1554 0.0147 1.0
C C66 2 0.1635 0.0980 0.9586 1.0
C C67 2 0.1636 0.3070 0.6938 1.0
C C68 2 0.1656 0.5371 0.9291 1.0
C C69 2 0.1701 0.7829 0.1808 1.0
C C70 2 0.1763 0.9619 0.8527 1.0
C C71 2 0.2073 0.8738 0.8140 1.0
C C72 2 0.2138 0.1206 0.0872 1.0
C C73 2 0.2341 0.7226 0.5018 1.0
C C74 2 0.2343 0.7780 0.5707 1.0
C C75 2 0.2344 0.0979 0.4082 1.0
C C76 2 0.2359 0.0035 0.9733 1.0
C C77 2 0.2467 0.3495 0.8062 1.0
C C78 2 0.2473 0.6989 0.6517 1.0
C C79 2 0.2476 0.0197 0.4799 1.0
C C80 2 0.2490 0.7470 0.2554 1.0
C C81 2 0.2564 0.7799 0.0961 1.0
C C82 2 0.2726 0.2353 0.6896 1.0
C C83 2 0.2847 0.3626 0.4469 1.0
C C84 2 0.2861 0.0251 0.1022 1.0
C C85 2 0.2898 0.3687 0.3027 1.0
C C86 2 0.2979 0.9659 0.0470 1.0
C C87 2 0.3037 0.3675 0.1577 1.0
C C88 2 0.3170 0.0938 0.3339 1.0
C C89 2 0.3305 0.6759 0.1058 1.0
C C90 2 0.3443 0.9360 0.4768 1.0
C C91 2 0.3472 0.6531 0.2538 1.0
C C92 2 0.3531 0.6412 0.4964 1.0
C C93 2 0.3531 0.8496 0.5552 1.0
C C94 2 0.3563 0.3423 0.3744 1.0
C C95 2 0.3581 0.2758 0.8035 1.0
C C96 2 0.3674 0.8590 0.0635 1.0
C C97 2 0.3685 0.2202 0.7449 1.0
C C98 2 0.3822 0.5748 0.5821 1.0
C C99 2 0.3832 0.6355 0.6475 1.0
C C100 2 0.4124 0.3436 0.0912 1.0
C C101 2 0.4131 0.0134 0.3301 1.0
C C102 2 0.4255 0.9346 0.4020 1.0
C C103 2 0.4315 0.6562 0.1675 1.0
C C104 2 0.4623 0.2607 0.8637 1.0
C C105 2 0.4993 0.7105 0.6293 1.0
N N106 2 0.4663 0.8416 0.1232 1.0
N N107 2 0.4864 0.7899 0.5513 1.0
O O108 2 0.1591 0.6881 0.7126 1.0
O O109 2 0.1719 0.0169 0.5564 1.0
O O110 2 0.2424 0.4031 0.8646 1.0
O O111 2 0.2520 0.9405 0.9214 1.0
O O112 2 0.3081 0.6150 0.0693 1.0
O O113 2 0.3669 0.3503 0.2319 1.0
]
|
[0.221,0.295,0.283,0.218,0.305,0.238,0.27,0.226,0.222,0.176,0.242,0.219,0.197,0.293,0.264,0.371,0.177,0.284,0.32,0.883,1.0,0.823,0.816,0.79,0.687,0.588,0.524,0.498,0.451,0.4,0.348,0.343,0.34,0.313,0.292,0.272,0.264,0.248,0.229,0.229]
|
COD
|
2230297
|
C16H14Ag2O4
|
data_[Ag8H56C64O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6607]
_cell_length_b [27.1493]
_cell_length_c [10.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH7(C4O)2]
_chemical_formula_sum '[Ag8 H56 C64 O16]'
_cell_volume [1548.0129]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0740 0.0483 0.5904 1.0
Ag Ag1 4 0.4818 0.0048 0.3463 1.0
H H2 4 0.0087 0.1215 0.8559 1.0
H H3 4 0.0192 0.1917 0.3491 1.0
H H4 4 0.0299 0.7360 0.5422 1.0
H H5 4 0.1719 0.6212 0.0971 1.0
H H6 4 0.2359 0.5197 0.5393 1.0
H H7 4 0.2677 0.7333 0.3841 1.0
H H8 4 0.2788 0.5596 0.6519 1.0
H H9 4 0.2788 0.1034 0.3019 1.0
H H10 4 0.3102 0.1966 0.6724 1.0
H H11 4 0.3172 0.1684 0.9599 1.0
H H12 4 0.4106 0.5638 0.5305 1.0
H H13 4 0.4512 0.1609 0.1842 1.0
H H14 4 0.4804 0.6737 0.7241 1.0
H H15 4 0.4958 0.7309 0.7445 1.0
C C16 4 0.0282 0.0785 0.1502 1.0
C C17 4 0.0591 0.5837 0.4848 1.0
C C18 4 0.0595 0.1179 0.9470 1.0
C C19 4 0.0772 0.6927 0.0865 1.0
C C20 4 0.0825 0.5438 0.2643 1.0
C C21 4 0.1072 0.7356 0.0220 1.0
C C22 4 0.1930 0.6507 0.0545 1.0
C C23 4 0.2207 0.1073 0.2116 1.0
C C24 4 0.2450 0.1459 0.0087 1.0
C C25 4 0.2507 0.7371 0.9272 1.0
C C26 4 0.2646 0.5540 0.5582 1.0
C C27 4 0.3259 0.1413 0.1415 1.0
C C28 4 0.3404 0.6517 0.9597 1.0
C C29 4 0.3710 0.6956 0.8944 1.0
C C30 4 0.4650 0.6047 0.9346 1.0
C C31 4 0.4769 0.1996 0.7121 1.0
O O32 4 0.0593 0.0223 0.3294 1.0
O O33 4 0.3029 0.5384 0.2865 1.0
O O34 4 0.3299 0.1079 0.5914 1.0
O O35 4 0.3557 0.5645 0.9442 1.0
]
|
[0.404,0.355,0.948,0.411,0.442,0.903,0.357,0.468,0.671,0.548,0.592,0.191,0.387,0.985,0.424,0.365,0.512,0.396,0.571,0.315,1.0,0.889,0.87,0.764,0.74,0.729,0.697,0.697,0.67,0.575,0.556,0.554,0.538,0.524,0.463,0.452,0.445,0.441,0.43,0.427]
|
COD
|
2014159
|
C4H16B10S2
|
data_[B40H64C16S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1667]
_cell_length_b [15.1733]
_cell_length_c [13.5599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B5H8C2S]
_chemical_formula_sum '[B40 H64 C16 S8]'
_cell_volume [1291.1393]
_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
[
B B0 4 0.1036 0.2049 0.8124 1.0
B B1 4 0.2077 0.2226 0.7190 1.0
B B2 4 0.2441 0.1195 0.7873 1.0
B B3 4 0.2857 0.2437 0.4428 1.0
B B4 4 0.2887 0.1407 0.9268 1.0
B B5 4 0.3617 0.7153 0.5933 1.0
B B6 4 0.4511 0.2164 0.2947 1.0
B B7 4 0.4582 0.1686 0.7744 1.0
B B8 4 0.4663 0.6980 0.4995 1.0
B B9 4 0.4934 0.6150 0.5979 1.0
H H10 4 0.0297 0.0036 0.1399 1.0
H H11 4 0.0717 0.7008 0.7177 1.0
H H12 4 0.0778 0.1004 0.1109 1.0
H H13 4 0.1014 0.2307 0.6262 1.0
H H14 4 0.1583 0.5994 0.0613 1.0
H H15 4 0.1617 0.0585 0.7398 1.0
H H16 4 0.1745 0.5063 0.0104 1.0
H H17 4 0.1862 0.7184 0.5631 1.0
H H18 4 0.2299 0.2103 0.4975 1.0
H H19 4 0.2337 0.0946 0.9721 1.0
H H20 4 0.2701 0.0384 0.1949 1.0
H H21 4 0.3601 0.5370 0.1312 1.0
H H22 4 0.3609 0.6896 0.4066 1.0
H H23 4 0.4050 0.5510 0.5705 1.0
H H24 4 0.4836 0.6412 0.7825 1.0
H H25 4 0.4971 0.6657 0.2471 1.0
C C26 4 0.1219 0.0554 0.1699 1.0
C C27 4 0.2336 0.2011 0.3151 1.0
C C28 4 0.2558 0.5569 0.0556 1.0
C C29 4 0.4988 0.7055 0.0684 1.0
S S30 4 0.1002 0.0989 0.2868 1.0
S S31 4 0.3916 0.6085 0.9898 1.0
]
|
[0.737,0.879,0.341,0.791,0.537,0.323,0.469,0.428,0.902,0.424,0.561,0.707,0.305,0.485,0.735,0.955,0.356,0.299,0.471,0.617,1.0,0.884,0.817,0.783,0.756,0.724,0.716,0.695,0.679,0.664,0.66,0.648,0.637,0.612,0.602,0.59,0.589,0.587,0.565,0.564]
|
COD
|
2015266
|
C10H26Cl4N4Pt2
|
data_[H52Pt4C20N8Cl8]
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
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 [8.8600]
_cell_length_b [8.0180]
_cell_length_c [15.4055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13PtC5(NCl)2]
_chemical_formula_sum '[H52 Pt4 C20 N8 Cl8]'
_cell_volume [917.9294]
_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 0.0142 0.6612 0.0418 1.0
H H1 4 0.0314 0.6034 0.3020 1.0
H H2 4 0.0491 0.1075 0.0812 1.0
H H3 4 0.0868 0.0819 0.6623 1.0
H H4 4 0.0972 0.6653 0.9199 1.0
H H5 4 0.1298 0.5166 0.7290 1.0
H H6 4 0.1696 0.0774 0.5404 1.0
H H7 4 0.1703 0.1983 0.8143 1.0
H H8 4 0.1719 0.1372 0.3693 1.0
H H9 4 0.4153 0.7318 0.6492 1.0
H H10 4 0.4251 0.1276 0.8061 1.0
H H11 4 0.4403 0.0576 0.3825 1.0
H H12 4 0.4632 0.2211 0.4448 1.0
Pt Pt13 4 0.3727 0.1674 0.1741 1.0
C C14 4 0.0289 0.1574 0.6037 1.0
C C15 4 0.0438 0.0860 0.5170 1.0
C C16 4 0.0944 0.0997 0.2206 1.0
C C17 4 0.2038 0.1848 0.3235 1.0
C C18 4 0.4047 0.1737 0.3759 1.0
N N19 4 0.1131 0.1749 0.1373 1.0
N N20 4 0.4637 0.2338 0.8144 1.0
Cl Cl21 4 0.2602 0.0388 0.0160 1.0
Cl Cl22 4 0.3350 0.6695 0.2855 1.0
]
|
[0.884,0.922,0.79,0.563,0.853,0.804,0.949,0.856,0.58,0.532,0.964,0.417,0.96,0.848,0.794,0.828,0.784,0.453,0.977,0.869,1.0,0.146,0.146,0.143,0.128,0.127,0.127,0.119,0.118,0.117,0.112,0.111,0.109,0.108,0.107,0.106,0.106,0.105,0.104,0.103]
|
COD
|
2230978
|
KO12P3Sn2
|
data_[K6Sn12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.3381]
_cell_length_b [8.3381]
_cell_length_c [23.5508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KSn2(PO4)3]
_chemical_formula_sum '[K6 Sn12 P18 O72]'
_cell_volume [1417.9813]
_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
[
K K0 3 -0.0000 0.0000 0.5000 1.0
K K1 3 0.0000 0.0000 0.0000 1.0
Sn Sn2 6 0.0000 0.0000 0.1536 1.0
Sn Sn3 6 0.0000 0.0000 0.3519 1.0
P P4 18 0.0007 0.2900 0.7505 1.0
O O5 18 0.0264 0.2121 0.6951 1.0
O O6 18 0.0282 0.8266 0.5929 1.0
O O7 18 0.0732 0.8565 0.8994 1.0
O O8 18 0.0816 0.8525 0.2023 1.0
]
|
[0.857,0.674,0.717,0.435,0.367,0.797,0.832,0.934,0.511,0.77,0.777,0.571,0.788,0.773,0.8,0.676,0.503,0.503,0.55,0.325,1.0,0.747,0.719,0.643,0.638,0.638,0.564,0.499,0.477,0.36,0.343,0.222,0.205,0.195,0.191,0.186,0.156,0.153,0.15,0.148]
|
COD
|
1546723
|
C23H27N9O2
|
data_[H54C46N18O4]
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 [7.5018]
_cell_length_b [7.6661]
_cell_length_c [21.4332]
_cell_angle_alpha [93.7430]
_cell_angle_beta [94.7760]
_cell_angle_gamma [106.1970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C23N9O2]
_chemical_formula_sum '[H54 C46 N18 O4]'
_cell_volume [1174.5235]
_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 0.0030 0.0800 0.0562 1.0
H H1 2 0.0253 0.7743 0.2447 1.0
H H2 2 0.0256 0.0666 0.7882 1.0
H H3 2 0.0440 0.1813 0.4625 1.0
H H4 2 0.0453 0.7904 0.1730 1.0
H H5 2 0.0520 0.5600 0.3544 1.0
H H6 2 0.0590 0.2668 0.5681 1.0
H H7 2 0.0703 0.1087 0.3187 1.0
H H8 2 0.1120 0.2180 0.1170 1.0
H H9 2 0.1544 0.9738 0.3550 1.0
H H10 2 0.1597 0.5907 0.9096 1.0
H H11 2 0.1610 0.7250 0.0216 1.0
H H12 2 0.2040 0.8530 0.8281 1.0
H H13 2 0.2079 0.8122 0.6050 1.0
H H14 2 0.2109 0.4247 0.9375 1.0
H H15 2 0.2231 0.5683 0.0523 1.0
H H16 2 0.2433 0.1850 0.3692 1.0
H H17 2 0.2675 0.1701 0.6840 1.0
H H18 2 0.2730 0.7240 0.7358 1.0
H H19 2 0.2803 0.4889 0.8735 1.0
H H20 2 0.2901 0.7675 0.0853 1.0
H H21 2 0.3364 0.3402 0.7802 1.0
H H22 2 0.3652 0.4748 0.1910 1.0
H H23 2 0.3670 0.9990 0.8748 1.0
H H24 2 0.4305 0.6270 0.4610 1.0
H H25 2 0.4412 0.7134 0.5665 1.0
H H26 2 0.4900 0.1875 0.6166 1.0
C C27 2 0.0435 0.7293 0.4588 1.0
C C28 2 0.0526 0.7806 0.5221 1.0
C C29 2 0.0571 0.8578 0.2132 1.0
C C30 2 0.0640 0.4021 0.2474 1.0
C C31 2 0.1833 0.0886 0.3370 1.0
C C32 2 0.1844 0.6725 0.4350 1.0
C C33 2 0.2015 0.7762 0.5624 1.0
C C34 2 0.2532 0.9745 0.2288 1.0
C C35 2 0.2542 0.5286 0.9143 1.0
C C36 2 0.2544 0.5248 0.2703 1.0
C C37 2 0.2608 0.6954 0.0455 1.0
C C38 2 0.2648 0.1919 0.0473 1.0
C C39 2 0.2980 0.6253 0.3301 1.0
C C40 2 0.3111 0.0859 0.2872 1.0
C C41 2 0.3339 0.6662 0.4760 1.0
C C42 2 0.3400 0.7182 0.5392 1.0
C C43 2 0.3873 0.2470 0.6955 1.0
C C44 2 0.3935 0.5411 0.2302 1.0
C C45 2 0.4279 0.6555 0.9489 1.0
C C46 2 0.4280 0.3475 0.7530 1.0
C C47 2 0.4297 0.7350 0.0101 1.0
C C48 2 0.4521 0.9212 0.7983 1.0
C C49 2 0.4795 0.7416 0.3451 1.0
N N50 2 0.1073 0.1583 0.0756 1.0
N N51 2 0.1635 0.6138 0.3707 1.0
N N52 2 0.2570 0.1119 0.9898 1.0
N N53 2 0.3268 0.9263 0.8375 1.0
N N54 2 0.3695 0.9716 0.1870 1.0
N N55 2 0.4028 0.8118 0.7453 1.0
N N56 2 0.4151 0.1515 0.9611 1.0
N N57 2 0.4198 0.3083 0.0800 1.0
N N58 2 0.4805 0.1933 0.2990 1.0
O O59 2 0.0426 0.2963 0.1991 1.0
O O60 2 0.0695 0.5889 0.7212 1.0
]
|
[0.295,0.277,0.608,0.185,0.149,0.271,0.278,0.322,0.265,0.268,0.34,0.348,0.257,0.169,0.457,0.269,0.162,0.574,0.226,0.27,1.0,0.188,0.16,0.151,0.114,0.092,0.09,0.079,0.076,0.067,0.06,0.056,0.054,0.054,0.053,0.05,0.05,0.048,0.047,0.047]
|
COD
|
2019632
|
C32H31F2N3O2
|
data_[H62C64N6O4F4]
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 [Pc]
_cell_length_a [10.8536]
_cell_length_b [10.8103]
_cell_length_c [11.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H31C32N3(OF)2]
_chemical_formula_sum '[H62 C64 N6 O4 F4]'
_cell_volume [1334.9058]
_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 0.0071 0.4774 0.2573 1.0
H H1 2 0.0275 0.2594 0.6733 1.0
H H2 2 0.0577 0.0061 0.6911 1.0
H H3 2 0.0922 0.1585 0.3222 1.0
H H4 2 0.1301 0.3028 0.5009 1.0
H H5 2 0.1416 0.4428 0.9437 1.0
H H6 2 0.1625 0.3831 0.8175 1.0
H H7 2 0.2206 0.4936 0.1589 1.0
H H8 2 0.2400 0.3472 0.1740 1.0
H H9 2 0.2473 0.0739 0.5774 1.0
H H10 2 0.3015 0.1076 0.7875 1.0
H H11 2 0.3330 0.3383 0.9462 1.0
H H12 2 0.3547 0.4830 0.9703 1.0
H H13 2 0.3770 0.3638 0.7515 1.0
H H14 2 0.4157 0.3824 0.3012 1.0
H H15 2 0.4341 0.4463 0.1763 1.0
H H16 2 0.4447 0.0350 0.2315 1.0
H H17 2 0.4972 0.2009 0.3574 1.0
H H18 2 0.5461 0.2177 0.8673 1.0
H H19 2 0.5671 0.4826 0.8899 1.0
H H20 2 0.5860 0.4130 0.7681 1.0
H H21 2 0.5998 0.0468 0.9700 1.0
H H22 2 0.6269 0.3707 0.0502 1.0
H H23 2 0.6637 0.1180 0.5893 1.0
H H24 2 0.7088 0.2853 0.2287 1.0
H H25 2 0.7121 0.4003 0.5247 1.0
H H26 2 0.7532 0.0824 0.7767 1.0
H H27 2 0.7747 0.1203 0.3466 1.0
H H28 2 0.8156 0.4472 0.3541 1.0
H H29 2 0.9218 0.2311 0.9435 1.0
H H30 2 0.9551 0.3965 0.0745 1.0
C C31 2 0.0267 0.2947 0.2119 1.0
C C32 2 0.0372 0.0761 0.1681 1.0
C C33 2 0.0454 0.3236 0.5056 1.0
C C34 2 0.0462 0.4028 0.2953 1.0
C C35 2 0.0573 0.1739 0.2455 1.0
C C36 2 0.1925 0.4472 0.8739 1.0
C C37 2 0.2505 0.4281 0.2140 1.0
C C38 2 0.2894 0.0655 0.5065 1.0
C C39 2 0.3202 0.0397 0.8382 1.0
C C40 2 0.3258 0.4217 0.9106 1.0
C C41 2 0.3756 0.1551 0.4812 1.0
C C42 2 0.3856 0.4492 0.2477 1.0
C C43 2 0.4036 0.2612 0.5638 1.0
C C44 2 0.4063 0.0443 0.3042 1.0
C C45 2 0.4361 0.1427 0.3777 1.0
C C46 2 0.5386 0.4121 0.8402 1.0
C C47 2 0.5648 0.2940 0.9054 1.0
C C48 2 0.6132 0.2922 0.0144 1.0
C C49 2 0.6352 0.0624 0.0464 1.0
C C50 2 0.6484 0.1844 0.0867 1.0
C C51 2 0.6735 0.0356 0.6173 1.0
C C52 2 0.7001 0.2033 0.1995 1.0
C C53 2 0.7261 0.0147 0.7288 1.0
C C54 2 0.7391 0.1053 0.2701 1.0
C C55 2 0.7973 0.3820 0.5197 1.0
C C56 2 0.8590 0.4086 0.4186 1.0
C C57 2 0.8628 0.3288 0.6116 1.0
C C58 2 0.9562 0.2171 0.0206 1.0
C C59 2 0.9762 0.3148 0.0987 1.0
C C60 2 0.9836 0.3796 0.4102 1.0
C C61 2 0.9852 0.2976 0.6080 1.0
C C62 2 0.9873 0.1004 0.0577 1.0
N N63 2 0.1785 0.4301 0.3194 1.0
N N64 2 0.2614 0.0320 0.9379 1.0
N N65 2 0.4042 0.4289 0.8068 1.0
O O66 2 0.3372 0.2658 0.6535 1.0
O O67 2 0.4854 0.3362 0.5417 1.0
F F68 2 0.8040 0.3070 0.7133 1.0
F F69 2 0.9661 0.0039 0.9835 1.0
]
|
[0.326,0.326,0.218,0.224,0.274,0.301,0.304,0.274,0.22,0.223,0.273,0.245,0.258,0.289,0.289,0.196,0.592,0.592,0.273,0.262,1.0,0.943,0.605,0.599,0.575,0.571,0.569,0.567,0.386,0.383,0.375,0.36,0.358,0.352,0.346,0.309,0.299,0.294,0.256,0.253]
|
COD
|
2212831
|
C9H9N3O6
|
data_[H18C18N6O12]
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 [4.7704]
_cell_length_b [10.5020]
_cell_length_c [11.2873]
_cell_angle_alpha [104.9310]
_cell_angle_beta [96.3300]
_cell_angle_gamma [100.0340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C3NO2]
_chemical_formula_sum '[H18 C18 N6 O12]'
_cell_volume [530.8288]
_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 0.1390 0.8318 0.6427 1.0
H H1 2 0.1590 0.9681 0.6085 1.0
H H2 2 0.2270 0.0362 0.0662 1.0
H H3 2 0.2710 0.5458 0.1152 1.0
H H4 2 0.2960 0.0735 0.2121 1.0
H H5 2 0.3150 0.3099 0.8869 1.0
H H6 2 0.3240 0.5464 0.5999 1.0
H H7 2 0.3650 0.8709 0.5631 1.0
H H8 2 0.4440 0.9654 0.1266 1.0
C C9 2 0.0225 0.3029 0.5945 1.0
C C10 2 0.0720 0.8259 0.2091 1.0
C C11 2 0.1700 0.3855 0.1922 1.0
C C12 2 0.1740 0.8772 0.5827 1.0
C C13 2 0.1820 0.2845 0.8072 1.0
C C14 2 0.2206 0.3456 0.7185 1.0
C C15 2 0.2768 0.0039 0.1351 1.0
C C16 2 0.3147 0.5002 0.1738 1.0
C C17 2 0.4665 0.5523 0.6674 1.0
N N18 2 0.0990 0.6944 0.8807 1.0
N N19 2 0.3031 0.3515 0.2896 1.0
N N20 2 0.4471 0.4588 0.7352 1.0
O O21 2 0.0309 0.8976 0.1291 1.0
O O22 2 0.0396 0.1814 0.5299 1.0
O O23 2 0.1243 0.6258 0.4376 1.0
O O24 2 0.2005 0.8003 0.8604 1.0
O O25 2 0.2141 0.6502 0.9610 1.0
O O26 2 0.2903 0.8458 0.2824 1.0
]
|
[0.331,0.259,0.321,0.505,0.688,0.213,0.253,0.279,0.229,0.777,0.182,0.282,0.49,0.504,0.499,0.411,0.323,0.417,0.276,0.58,1.0,0.433,0.296,0.174,0.157,0.156,0.139,0.132,0.126,0.122,0.122,0.114,0.108,0.101,0.1,0.097,0.094,0.091,0.088,0.087]
|
COD
|
2237502
|
C8H10Cl4FeN3
|
data_[Fe8H80C64N24Cl32]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.2920]
_cell_length_b [12.5518]
_cell_length_c [22.5857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeH10C8N3Cl4]
_chemical_formula_sum '[Fe8 H80 C64 N24 Cl32]'
_cell_volume [2917.6913]
_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
[
Fe Fe0 8 0.0314 0.7487 0.6318 1.0
H H1 8 0.0522 0.2063 0.6698 1.0
H H2 8 0.0669 0.1994 0.5707 1.0
H H3 8 0.0762 0.5966 0.9863 1.0
H H4 8 0.0844 0.5755 0.2814 1.0
H H5 8 0.1126 0.6155 0.7783 1.0
H H6 8 0.1229 0.6023 0.4903 1.0
H H7 8 0.1317 0.0370 0.7604 1.0
H H8 8 0.1632 0.0112 0.0127 1.0
H H9 8 0.2230 0.5622 0.2535 1.0
H H10 8 0.2338 0.0808 0.5106 1.0
C C11 8 0.0016 0.1607 0.5894 1.0
C C12 8 0.0078 0.6655 0.8510 1.0
C C13 8 0.0823 0.6003 0.9452 1.0
C C14 8 0.1050 0.6111 0.8193 1.0
C C15 8 0.1582 0.5291 0.2780 1.0
C C16 8 0.1763 0.5459 0.9130 1.0
C C17 8 0.1860 0.5522 0.8524 1.0
C C18 8 0.1916 0.5507 0.4913 1.0
N N19 8 0.1550 0.5572 0.3863 1.0
N N20 8 0.2130 0.5085 0.3377 1.0
N N21 8 0.2259 0.5203 0.4309 1.0
Cl Cl22 8 0.0918 0.2199 0.2914 1.0
Cl Cl23 8 0.0930 0.2334 0.9462 1.0
Cl Cl24 8 0.1330 0.5987 0.6463 1.0
Cl Cl25 8 0.1707 0.6245 0.1183 1.0
]
|
[0.248,0.305,0.174,0.28,0.393,0.151,0.271,0.27,0.48,0.505,0.411,0.316,0.342,0.562,0.582,0.462,0.537,0.461,0.419,0.425,1.0,0.934,0.908,0.476,0.428,0.404,0.33,0.327,0.258,0.229,0.216,0.204,0.2,0.2,0.178,0.173,0.159,0.158,0.145,0.144]
|
COD
|
2216510
|
C21H11F15N2O13S5
|
data_[H44C84.0S20N8O52F60]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.0619]
_cell_length_b [14.1934]
_cell_length_c [20.3810]
_cell_angle_alpha [99.2800]
_cell_angle_beta [100.7800]
_cell_angle_gamma [90.0610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C21S5N2O13F15]
_chemical_formula_sum '[H44 C84.0 S20 N8 O52 F60]'
_cell_volume [3381.0230]
_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 0.0110 0.6191 0.4540 1.0
H H1 2 0.0435 0.3759 0.7189 1.0
H H2 2 0.0803 0.4473 0.4569 1.0
H H3 2 0.0915 0.1235 0.3472 1.0
H H4 2 0.1219 0.6180 0.8563 1.0
H H5 2 0.1302 0.2610 0.5932 1.0
H H6 2 0.1730 0.2968 0.7799 1.0
H H7 2 0.1937 0.2541 0.0158 1.0
H H8 2 0.2189 0.5426 0.5232 1.0
H H9 2 0.2466 0.9860 0.5393 1.0
H H10 2 0.2544 0.5421 0.9186 1.0
H H11 2 0.2689 0.3584 0.6579 1.0
H H12 2 0.2833 0.7608 0.8607 1.0
H H13 2 0.3062 0.8344 0.5756 1.0
H H14 2 0.3197 0.8242 0.6950 1.0
H H15 2 0.3303 0.4249 0.8287 1.0
H H16 2 0.3358 0.1103 0.6099 1.0
H H17 2 0.3758 0.9976 0.0034 1.0
H H18 2 0.3845 0.6700 0.9271 1.0
H H19 2 0.3967 0.7465 0.0470 1.0
H H20 2 0.4060 0.9525 0.7623 1.0
H H21 2 0.4792 0.9109 0.0717 1.0
C C22 2 0.0744 0.7504 0.0723 0.43
C C23 2 0.0118 0.2711 0.4706 1.0
C C24 2 0.0435 0.1505 0.3768 1.0
C C25 2 0.0501 0.9143 0.2806 1.0
C C26 2 0.0553 0.3549 0.5268 1.0
C C27 2 0.0649 0.8864 0.6289 1.0
C C28 2 0.0663 0.6711 0.0209 0.57
C C29 2 0.0794 0.2274 0.4267 1.0
C C30 2 0.0930 0.9321 0.9190 1.0
C C31 2 0.0947 0.4103 0.7563 1.0
C C32 2 0.0981 0.7677 0.5408 1.0
C C33 2 0.1082 0.4356 0.5015 1.0
C C34 2 0.1299 0.4314 0.2542 1.0
C C35 2 0.1384 0.3237 0.5837 1.0
C C36 2 0.1414 0.8457 0.5906 1.0
C C37 2 0.1417 0.5556 0.8385 1.0
C C38 2 0.1726 0.3644 0.7910 1.0
C C39 2 0.1916 0.4899 0.5396 1.0
C C40 2 0.2200 0.3273 0.9417 1.0
C C41 2 0.2211 0.5116 0.8743 1.0
C C42 2 0.2218 0.3796 0.6206 1.0
C C43 2 0.2481 0.2714 0.9913 1.0
C C44 2 0.2619 0.4143 0.8481 1.0
C C45 2 0.2655 0.8807 0.6043 1.0
C C46 2 0.2672 0.1494 0.1423 1.0
C C47 2 0.2781 0.9779 0.5843 1.0
C C48 2 0.2966 0.3548 0.9041 1.0
C C49 2 0.3057 0.6758 0.4189 1.0
C C50 2 0.3207 0.7894 0.9047 1.0
C C51 2 0.3214 0.8818 0.6770 1.0
C C52 2 0.3304 0.0516 0.6260 1.0
C C53 2 0.3567 0.2415 0.0041 1.0
C C54 2 0.3640 0.1858 0.3942 1.0
C C55 2 0.3686 0.5651 0.1604 1.0
C C56 2 0.3725 0.9574 0.7170 1.0
C C57 2 0.3761 0.9304 0.9898 1.0
C C58 2 0.3795 0.7358 0.9444 1.0
C C59 2 0.4041 0.8885 0.2748 1.0
C C60 2 0.4060 0.3235 0.9223 1.0
C C61 2 0.4357 0.8787 0.0304 1.0
C C62 2 0.4396 0.7723 0.0159 1.0
C C63 2 0.4407 0.2645 0.9704 1.0
C C64 2 0.4632 0.5242 0.6375 1.0
S S65 2 0.0043 0.3075 0.9036 0.57
S S66 2 0.0048 0.3630 0.9605 0.43
S S67 2 0.0095 0.5719 0.7224 1.0
S S68 2 0.0610 0.0702 0.6686 1.0
S S69 2 0.1871 0.7527 0.4323 1.0
S S70 2 0.2185 0.9499 0.8839 1.0
S S71 2 0.2983 0.2285 0.4668 1.0
S S72 2 0.3240 0.5509 0.6583 1.0
S S73 2 0.3974 0.2025 0.1287 1.0
S S74 2 0.4385 0.5566 0.0882 1.0
S S75 2 0.4519 0.1363 0.7418 1.0
N N76 2 0.0853 0.5106 0.7734 1.0
N N77 2 0.2422 0.4717 0.6050 1.0
N N78 2 0.3116 0.8886 0.9256 1.0
N N79 2 0.3789 0.0465 0.6942 1.0
O O80 2 0.0414 0.3654 0.0343 0.43
O O81 2 0.0629 0.5649 0.0657 0.43
O O82 2 0.0056 0.4801 0.3443 1.0
O O83 2 0.0132 0.0716 0.6009 1.0
O O84 2 0.0315 0.2098 0.8931 0.57
O O85 2 0.0468 0.6684 0.7394 1.0
O O86 2 0.0650 0.6501 0.1448 0.57
O O87 2 0.0934 0.7187 0.3806 1.0
O O88 2 0.1011 0.9669 0.6793 1.0
O O89 2 0.1096 0.3635 0.9276 1.0
O O90 2 0.1483 0.1345 0.7045 1.0
O O91 2 0.1741 0.7197 0.5014 1.0
O O92 2 0.1878 0.2702 0.4298 1.0
O O93 2 0.1910 0.9041 0.8162 1.0
O O94 2 0.2274 0.8481 0.4433 1.0
O O95 2 0.2489 0.0478 0.9024 1.0
O O96 2 0.2718 0.1495 0.4946 1.0
O O97 2 0.2986 0.6417 0.6403 1.0
O O98 2 0.3298 0.5313 0.7244 1.0
O O99 2 0.3533 0.5694 0.0325 1.0
O O100 2 0.3684 0.3075 0.5029 1.0
O O101 2 0.3835 0.1740 0.0495 1.0
O O102 2 0.3947 0.3014 0.1474 1.0
O O103 2 0.4215 0.2210 0.7156 1.0
O O104 2 0.4573 0.1282 0.8103 1.0
O O105 2 0.4821 0.1449 0.1574 1.0
O O106 2 0.4868 0.3482 0.8844 1.0
O O107 2 0.4953 0.5237 0.9145 1.0
F F108 2 0.0071 0.9768 0.8902 1.0
F F109 2 0.0072 0.3104 0.0306 0.57
F F110 2 0.0116 0.8180 0.0567 0.43
F F111 2 0.0251 0.9469 0.2272 1.0
F F112 2 0.0665 0.8396 0.9100 1.0
F F113 2 0.0750 0.8253 0.2699 1.0
F F114 2 0.0927 0.5846 0.0126 0.57
F F115 2 0.1113 0.7582 0.1357 0.43
F F116 2 0.1136 0.9637 0.9847 1.0
F F117 2 0.1222 0.3899 0.1901 1.0
F F118 2 0.1454 0.9601 0.3181 1.0
F F119 2 0.1517 0.7191 0.0251 0.57
F F120 2 0.1600 0.7583 0.0498 0.43
F F121 2 0.1689 0.5200 0.2620 1.0
F F122 2 0.1787 0.1907 0.1127 1.0
F F123 2 0.2000 0.3823 0.2932 1.0
F F124 2 0.2607 0.0585 0.1195 1.0
F F125 2 0.2668 0.1616 0.2073 1.0
F F126 2 0.2743 0.5850 0.4138 1.0
F F127 2 0.2955 0.4924 0.1474 1.0
F F128 2 0.2979 0.1209 0.3506 1.0
F F129 2 0.3167 0.6424 0.1687 1.0
F F130 2 0.3318 0.6890 0.3614 1.0
F F131 2 0.3324 0.8205 0.2399 1.0
F F132 2 0.3726 0.9709 0.2546 1.0
F F133 2 0.3824 0.2547 0.3625 1.0
F F134 2 0.3902 0.6959 0.4684 1.0
F F135 2 0.4023 0.8951 0.3392 1.0
F F136 2 0.4430 0.5591 0.2144 1.0
F F137 2 0.4587 0.1464 0.4145 1.0
F F138 2 0.4587 0.4191 0.3193 1.0
F F139 2 0.4645 0.5392 0.5753 1.0
F F140 2 0.4871 0.4354 0.6427 1.0
]
|
[0.345,0.351,0.357,0.394,0.222,0.215,0.42,0.23,0.34,0.284,0.203,0.214,0.231,0.244,0.377,0.221,0.184,0.395,0.274,0.207,1.0,0.924,0.709,0.645,0.579,0.551,0.542,0.541,0.534,0.515,0.469,0.438,0.432,0.407,0.388,0.377,0.375,0.334,0.329,0.326]
|
COD
|
2208647
|
C44H24Cl4N4Zn
|
data_[Zn2H48C88N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.7205]
_cell_length_b [9.4071]
_cell_length_c [13.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH24C44(NCl)4]
_chemical_formula_sum '[Zn2 H48 C88 N8 Cl8]'
_cell_volume [1760.4993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0135 0.2412 0.3385 1.0
H H2 4 0.0854 0.5141 0.6385 1.0
H H3 4 0.1806 0.2204 0.3376 1.0
H H4 4 0.2606 0.7087 0.3498 1.0
H H5 4 0.2909 0.7327 0.5674 1.0
H H6 4 0.3126 0.1291 0.1354 1.0
H H7 4 0.3147 0.5182 0.9128 1.0
H H8 4 0.3261 0.0860 0.8641 1.0
H H9 4 0.3412 0.6573 0.2334 1.0
H H10 4 0.3619 0.1156 0.5814 1.0
H H11 4 0.4548 0.0234 0.2470 0.653
H H12 4 0.4672 0.6116 0.0834 1.0
H H13 4 0.4682 0.1956 0.9736 0.347
C C14 4 0.0188 0.6401 0.8052 1.0
C C15 4 0.0369 0.2207 0.7871 1.0
C C16 4 0.1172 0.6062 0.8331 1.0
C C17 4 0.1280 0.2316 0.7867 1.0
C C18 4 0.1312 0.1577 0.6958 1.0
C C19 4 0.1370 0.5811 0.6583 1.0
C C20 4 0.1660 0.6461 0.7571 1.0
C C21 4 0.1727 0.5332 0.9242 1.0
C C22 4 0.1843 0.6155 0.5901 1.0
C C23 4 0.2129 0.1501 0.6658 1.0
C C24 4 0.2158 0.0855 0.5737 1.0
C C25 4 0.2414 0.7450 0.7835 1.0
C C26 4 0.2593 0.7115 0.6157 1.0
C C27 4 0.2741 0.0040 0.4515 1.0
C C28 4 0.2891 0.7235 0.2139 1.0
C C29 4 0.2996 0.0771 0.5437 1.0
C C30 4 0.3050 0.2174 0.7380 1.0
C C31 4 0.3440 0.1659 0.2042 1.0
C C32 4 0.3518 0.1655 0.8396 1.0
C C33 4 0.4284 0.1028 0.2708 1.0
C C34 4 0.4364 0.2309 0.9044 1.0
C C35 4 0.4749 0.1550 0.3713 1.0
N N36 4 0.0404 0.1032 0.6398 1.0
N N37 4 0.1384 0.0172 0.4997 1.0
Cl Cl38 4 0.1500 0.5276 0.4692 1.0
Cl Cl39 4 0.4805 0.5225 0.7402 0.347
Cl Cl40 4 0.4975 0.1797 0.0278 0.653
]
|
[0.246,0.219,0.268,0.654,0.726,0.487,0.408,0.268,0.443,0.287,0.404,0.192,0.348,0.826,0.34,0.449,0.187,0.548,0.672,0.404,1.0,0.812,0.751,0.558,0.492,0.48,0.425,0.413,0.403,0.39,0.361,0.358,0.35,0.342,0.341,0.332,0.328,0.3,0.284,0.269]
|
COD
|
2019599
|
C43H28N4O3
|
data_[H28C42.9998N3.9998O2.9996]
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 [6.3512]
_cell_length_b [10.4050]
_cell_length_c [12.4640]
_cell_angle_alpha [95.5480]
_cell_angle_beta [99.3480]
_cell_angle_gamma [100.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C42.9998N3.9998O2.9996]
_chemical_formula_sum '[H28 C42.9998 N3.9998 O2.9996]'
_cell_volume [793.1893]
_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
[
H H0 2 0.0059 0.8387 0.8840 1.0
H H1 2 0.0546 0.7435 0.2552 1.0
H H2 2 0.0847 0.4470 0.0936 0.3421
H H3 2 0.0875 0.9719 0.2839 1.0
H H4 2 0.0917 0.4782 0.4197 0.3159
H H5 2 0.0944 0.4365 0.0948 0.3159
H H6 2 0.1313 0.9464 0.0620 1.0
H H7 2 0.1601 0.5825 0.5475 0.6841
H H8 2 0.1610 0.9360 0.6290 1.0
H H9 2 0.2228 0.3934 0.6840 1.0
H H10 2 0.2503 0.1843 0.3936 0.1579
H H11 2 0.2583 0.1762 0.3974 0.6841
H H12 2 0.3451 0.2247 0.9122 1.0
H H13 2 0.3742 0.2119 0.2174 0.1579
H H14 2 0.3930 0.6250 0.1849 0.3421
H H15 2 0.4090 0.1611 0.2260 0.6841
H H16 2 0.4192 0.6041 0.1854 0.3159
H H17 2 0.4409 0.0726 0.5700 1.0
H H18 2 0.4563 0.9171 0.1629 1.0
H H19 2 0.4719 0.3385 0.0879 1.0
C C20 2 0.0261 0.4181 0.2569 1.0
C C21 2 0.0264 0.0836 0.6921 1.0
C C22 2 0.0455 0.2192 0.7088 1.0
C C23 2 0.1290 0.4733 0.1703 0.3421
C C24 2 0.1370 0.4650 0.1713 0.3159
C C25 2 0.1378 0.8249 0.9251 1.0
C C26 2 0.1600 0.4651 0.1782 0.2905
C C27 2 0.1738 0.0289 0.6403 1.0
C C28 2 0.1760 0.6717 0.7637 1.0
C C29 2 0.2112 0.3006 0.6728 1.0
C C30 2 0.2131 0.8894 0.0309 1.0
C C31 2 0.2558 0.7396 0.8789 1.0
C C32 2 0.2990 0.5691 0.2204 0.3421
C C33 2 0.3127 0.6980 0.6868 1.0
C C34 2 0.3131 0.5715 0.3392 1.0
C C35 2 0.3140 0.5572 0.2208 0.3159
C C36 2 0.3400 0.1104 0.6050 1.0
C C37 2 0.3604 0.2475 0.6205 1.0
C C38 2 0.3870 0.2310 0.3844 0.1579
C C39 2 0.3950 0.2340 0.3801 0.0375
C C40 2 0.3968 0.2206 0.3878 0.6841
C C41 2 0.4048 0.8716 0.0910 1.0
C C42 2 0.4418 0.6931 0.5292 1.0
C C43 2 0.4476 0.7206 0.9414 1.0
C C44 2 0.4587 0.6664 0.4180 1.0
C C45 2 0.4590 0.2410 0.2886 0.1579
C C46 2 0.4778 0.2125 0.9536 1.0
C C47 2 0.4779 0.2140 0.2932 0.6841
C C48 2 0.4830 0.2100 0.3017 0.1204
C C49 2 0.3360 0.5250 0.2294 0.0515
N N50 2 0.2750 0.6423 0.5795 0.842
N N51 2 0.1320 0.4868 0.3561 0.6579
N N52 2 0.1490 0.4760 0.3554 0.3421
N N53 2 0.2540 0.6730 0.5740 0.1579
O O54 2 0.0475 0.6399 0.5187 0.1579
O O55 2 0.1305 0.4456 0.0820 0.2905
O O56 2 0.1322 0.4257 0.4479 0.3421
O O57 2 0.1560 0.4260 0.1833 0.0515
O O58 2 0.3357 0.5599 0.2372 0.2905
O O59 2 0.3700 0.1391 0.2295 0.1204
O O60 2 0.4110 0.2140 0.4007 0.1204
O O61 2 0.4680 0.5590 0.1790 0.0515
O O62 2 0.2140 0.1850 0.3810 0.0375
O O63 2 0.4830 0.2290 0.2857 0.0375
]
|
[0.242,0.226,0.314,0.318,0.248,0.343,0.291,0.243,0.293,0.181,0.234,0.331,0.311,0.565,0.232,0.272,0.177,0.477,0.194,0.543,1.0,0.493,0.475,0.294,0.277,0.249,0.248,0.235,0.235,0.2,0.192,0.186,0.183,0.164,0.152,0.148,0.146,0.131,0.128,0.123]
|
COD
|
2202160
|
C9H20O4S2
|
data_[H40C18S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5450]
_cell_length_b [8.1870]
_cell_length_c [13.8670]
_cell_angle_alpha [96.4630]
_cell_angle_beta [96.7310]
_cell_angle_gamma [91.2880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C9(SO2)2]
_chemical_formula_sum '[H40 C18 S4 O8]'
_cell_volume [620.8008]
_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 0.0387 0.2692 0.6447 1.0
H H1 2 0.0394 0.0795 0.6462 1.0
H H2 2 0.1098 0.6245 0.8622 1.0
H H3 2 0.1137 0.8142 0.8615 1.0
H H4 2 0.1515 0.2432 0.4594 1.0
H H5 2 0.1560 0.4349 0.4612 1.0
H H6 2 0.1825 0.1478 0.9752 1.0
H H7 2 0.1848 0.3378 0.9752 1.0
H H8 2 0.2197 0.2185 0.2951 1.0
H H9 2 0.2241 0.4084 0.2969 1.0
H H10 2 0.2931 0.8526 0.4618 1.0
H H11 2 0.3278 0.1195 0.8218 1.0
H H12 2 0.3282 0.3095 0.8217 1.0
H H13 2 0.3862 0.9312 0.3745 1.0
H H14 2 0.3869 0.7401 0.3760 1.0
H H15 2 0.3913 0.6568 0.0183 1.0
H H16 2 0.3927 0.3384 0.4479 1.0
H H17 2 0.3937 0.8467 0.0183 1.0
H H18 2 0.4622 0.1827 0.1350 1.0
H H19 2 0.4657 0.3728 0.1350 1.0
C C20 2 0.0473 0.8233 0.3369 1.0
C C21 2 0.1538 0.3176 0.3233 1.0
C C22 2 0.1913 0.7153 0.8401 1.0
C C23 2 0.2192 0.3349 0.4329 1.0
C C24 2 0.2477 0.2175 0.8429 1.0
C C25 2 0.2643 0.2395 0.9542 1.0
C C26 2 0.3016 0.8380 0.3927 1.0
C C27 2 0.4558 0.7258 0.8863 1.0
C C28 2 0.4730 0.7484 0.9972 1.0
S S29 2 0.0624 0.7966 0.2089 1.0
S S30 2 0.1671 0.6896 0.7099 1.0
O O31 2 0.1698 0.6410 0.1832 1.0
O O32 2 0.1714 0.9418 0.1810 1.0
O O33 2 0.2641 0.5361 0.6788 1.0
O O34 2 0.2711 0.8347 0.6780 1.0
]
|
[0.243,0.243,0.319,0.435,0.308,0.245,0.471,0.144,0.442,0.36,0.216,0.253,0.454,0.534,0.327,0.69,0.243,0.439,0.574,0.672,1.0,0.615,0.612,0.61,0.568,0.551,0.503,0.502,0.499,0.455,0.455,0.416,0.405,0.313,0.307,0.291,0.276,0.27,0.27,0.269]
|
COD
|
2019955
|
C13H12CdN6O4
|
data_[Cd2H24C26N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9867]
_cell_length_b [8.3516]
_cell_length_c [11.6040]
_cell_angle_alpha [90.5000]
_cell_angle_beta [103.7600]
_cell_angle_gamma [101.4000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH12C13(N3O2)2]
_chemical_formula_sum '[Cd2 H24 C26 N12 O8]'
_cell_volume [735.6973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.1004 0.1520 0.1529 1.0
H H1 2 0.0578 0.5802 0.1392 1.0
H H2 2 0.0908 0.7779 0.5101 1.0
H H3 2 0.0918 0.1793 0.8034 1.0
H H4 2 0.1908 0.2196 0.7021 1.0
H H5 2 0.3732 0.9440 0.6964 1.0
H H6 2 0.3830 0.5758 0.9195 1.0
H H7 2 0.4025 0.3264 0.4027 1.0
H H8 2 0.4061 0.6250 0.4105 1.0
H H9 2 0.4180 0.8144 0.2677 1.0
H H10 2 0.4532 0.4244 0.8850 1.0
H H11 2 0.4795 0.0499 0.1106 1.0
H H12 2 0.4822 0.8696 0.0744 1.0
C C13 2 0.0214 0.5382 0.2052 1.0
C C14 2 0.0651 0.8965 0.3613 1.0
C C15 2 0.0806 0.2181 0.7239 1.0
C C16 2 0.2511 0.9354 0.9957 1.0
C C17 2 0.2621 0.9939 0.5266 1.0
C C18 2 0.2711 0.1043 0.4383 1.0
C C19 2 0.3619 0.3633 0.0935 1.0
C C20 2 0.3786 0.0199 0.6386 1.0
C C21 2 0.3962 0.2506 0.4605 1.0
C C22 2 0.4483 0.9694 0.0442 1.0
C C23 2 0.4836 0.5233 0.9364 1.0
C C24 2 0.4902 0.7219 0.4282 1.0
C C25 2 0.4984 0.8364 0.3412 1.0
N N26 2 0.0295 0.3920 0.2431 1.0
N N27 2 0.0371 0.6179 0.6599 1.0
N N28 2 0.0473 0.3837 0.7237 1.0
N N29 2 0.0839 0.4834 0.6392 1.0
N N30 2 0.1277 0.8638 0.4756 1.0
N N31 2 0.1457 0.0389 0.3345 1.0
O O32 2 0.1546 0.9142 0.0680 1.0
O O33 2 0.1912 0.9288 0.8856 1.0
O O34 2 0.2140 0.3375 0.0232 1.0
O O35 2 0.3894 0.2954 0.1892 1.0
]
|
[0.242,0.35,0.456,0.437,0.497,0.473,0.425,0.449,0.482,0.286,0.367,0.608,0.599,0.425,0.468,0.361,0.291,0.526,0.341,0.322,1.0,0.771,0.753,0.745,0.701,0.675,0.649,0.632,0.61,0.609,0.536,0.505,0.494,0.482,0.47,0.467,0.451,0.445,0.445,0.441]
|
COD
|
2240667
|
C19H14N6O
|
data_[H28C38N12O2]
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 [7.2514]
_cell_length_b [10.6647]
_cell_length_c [11.5619]
_cell_angle_alpha [100.0200]
_cell_angle_beta [104.3720]
_cell_angle_gamma [92.5900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C19N6O]
_chemical_formula_sum '[H28 C38 N12 O2]'
_cell_volume [849.2664]
_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 0.0098 0.1704 0.4324 1.0
H H1 2 0.0191 0.6278 0.1956 1.0
H H2 2 0.0760 0.7142 0.7109 1.0
H H3 2 0.1167 0.0631 0.5949 1.0
H H4 2 0.1368 0.2337 0.9883 0.634
H H5 2 0.1463 0.5760 0.8495 1.0
H H6 2 0.1931 0.2692 0.1342 0.634
H H7 2 0.1981 0.2782 0.1353 0.366
H H8 2 0.2086 0.3204 0.9440 0.366
H H9 2 0.2459 0.6917 0.3820 1.0
H H10 2 0.2650 0.4481 0.0459 0.366
H H11 2 0.2657 0.4470 0.0542 0.634
H H12 2 0.3040 0.5526 0.5105 1.0
H H13 2 0.3585 0.1656 0.7645 1.0
H H14 2 0.4026 0.3666 0.9865 0.634
H H15 2 0.4204 0.3288 0.1875 0.366
H H16 2 0.4282 0.3748 0.9990 0.366
H H17 2 0.4578 0.4023 0.1319 0.634
H H18 2 0.4898 0.3686 0.7662 1.0
C C19 2 0.0092 0.6315 0.6929 1.0
C C20 2 0.0455 0.5716 0.2518 1.0
C C21 2 0.0511 0.5493 0.7749 1.0
C C22 2 0.1077 0.2097 0.5022 1.0
C C23 2 0.1305 0.4077 0.4153 1.0
C C24 2 0.1711 0.1467 0.5980 1.0
C C25 2 0.1802 0.6085 0.3610 1.0
C C26 2 0.1914 0.3320 0.5112 1.0
C C27 2 0.2122 0.9508 0.9033 1.0
C C28 2 0.2450 0.2578 0.0619 0.634
C C29 2 0.2518 0.8223 0.0574 1.0
C C30 2 0.2622 0.9465 0.0298 1.0
C C31 2 0.3035 0.9806 0.3016 1.0
C C32 2 0.3043 0.3640 0.0175 0.366
C C33 2 0.3136 0.2066 0.6975 1.0
C C34 2 0.3213 0.2866 0.1136 0.366
C C35 2 0.3301 0.0585 0.1157 1.0
C C36 2 0.3519 0.3787 0.0583 0.634
C C37 2 0.3643 0.0746 0.2420 1.0
C C38 2 0.3903 0.3281 0.6978 1.0
C C39 2 0.4701 0.1867 0.3172 1.0
N N40 2 0.1693 0.9481 0.8001 1.0
N N41 2 0.2186 0.5271 0.4377 1.0
N N42 2 0.2417 0.7183 0.0718 1.0
N N43 2 0.2557 0.9065 0.3521 1.0
N N44 2 0.3319 0.3912 0.6074 1.0
N N45 2 0.4472 0.7208 0.6229 1.0
O O46 2 0.3736 0.1602 0.0673 1.0
]
|
[0.643,0.588,0.384,0.27,0.583,0.285,0.517,0.461,0.486,0.258,0.454,0.406,0.462,0.44,0.228,0.621,0.602,0.538,0.273,0.562,1.0,0.771,0.722,0.662,0.635,0.582,0.531,0.513,0.512,0.498,0.498,0.488,0.452,0.425,0.419,0.414,0.403,0.387,0.381,0.358]
|
COD
|
2243579
|
C53H36Cl2N2O2
|
data_[H144C212N8Cl8O8]
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 [13.3070]
_cell_length_b [9.1782]
_cell_length_c [32.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H36C53N2(ClO)2]
_chemical_formula_sum '[H144 C212 N8 Cl8 O8]'
_cell_volume [3873.5304]
_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 0.1255 0.0669 1.0
H H1 4 0.0242 0.2158 0.6840 1.0
H H2 4 0.0491 0.2195 0.4853 1.0
H H3 4 0.0710 0.0780 0.7835 1.0
H H4 4 0.0780 0.5405 0.0291 1.0
H H5 4 0.0898 0.1328 0.1384 1.0
H H6 4 0.0989 0.5276 0.8028 1.0
H H7 4 0.1011 0.1515 0.9314 1.0
H H8 4 0.1201 0.7216 0.9592 1.0
H H9 4 0.1302 0.6757 0.2287 1.0
H H10 4 0.1560 0.0039 0.5980 1.0
H H11 4 0.1632 0.0688 0.8810 1.0
H H12 4 0.1771 0.5498 0.1736 1.0
H H13 4 0.1892 0.0765 0.2386 1.0
H H14 4 0.1924 0.6475 0.5867 1.0
H H15 4 0.2000 0.7318 0.2926 1.0
H H16 4 0.2123 0.1615 0.5341 1.0
H H17 4 0.2191 0.5468 0.9830 1.0
H H18 4 0.2328 0.1257 0.3263 1.0
H H19 4 0.2494 0.1846 0.7474 1.0
H H20 4 0.2500 0.5794 0.6918 1.0
H H21 4 0.2680 0.2192 0.6050 1.0
H H22 4 0.3343 0.0917 0.8682 1.0
H H23 4 0.3383 0.7238 0.1175 1.0
H H24 4 0.3440 0.5707 0.2470 1.0
H H25 4 0.3450 0.1640 0.4281 1.0
H H26 4 0.3546 0.6445 0.8011 1.0
H H27 4 0.3692 0.0013 0.1518 1.0
H H28 4 0.4390 0.7241 0.7353 1.0
H H29 4 0.4391 0.0567 0.3534 1.0
H H30 4 0.4395 0.6577 0.9092 1.0
H H31 4 0.4543 0.2299 0.8147 1.0
H H32 4 0.4758 0.6660 0.5199 1.0
H H33 4 0.4805 0.7177 0.0845 1.0
H H34 4 0.4880 0.5345 0.3773 1.0
H H35 4 0.4945 0.6083 0.9805 1.0
C C36 4 0.0039 0.2474 0.8823 1.0
C C37 4 0.0049 0.7152 0.8451 1.0
C C38 4 0.0118 0.6913 0.4146 1.0
C C39 4 0.0164 0.7028 0.6935 1.0
C C40 4 0.0181 0.2004 0.4570 1.0
C C41 4 0.0332 0.1939 0.1282 1.0
C C42 4 0.0356 0.1733 0.8472 1.0
C C43 4 0.0488 0.2226 0.9249 1.0
C C44 4 0.0582 0.5942 0.0515 1.0
C C45 4 0.0752 0.6470 0.1258 1.0
C C46 4 0.0869 0.6202 0.8598 1.0
C C47 4 0.0912 0.7179 0.9301 1.0
C C48 4 0.0959 0.6940 0.2007 1.0
C C49 4 0.1041 0.5681 0.0922 1.0
C C50 4 0.1241 0.6202 0.1681 1.0
C C51 4 0.1256 0.0816 0.8534 1.0
C C52 4 0.1276 0.5262 0.8320 1.0
C C53 4 0.1312 0.6184 0.9036 1.0
C C54 4 0.2062 0.0656 0.3458 1.0
C C55 4 0.2122 0.5168 0.9184 1.0
C C56 4 0.2383 0.1106 0.2229 1.0
C C57 4 0.2465 0.5860 0.5343 1.0
C C58 4 0.2487 0.0722 0.3891 1.0
C C59 4 0.2497 0.6528 0.5728 1.0
C C60 4 0.2498 0.0052 0.4631 1.0
C C61 4 0.2513 0.5582 0.3295 1.0
C C62 4 0.2587 0.6909 0.3097 1.0
C C63 4 0.2736 0.2480 0.7281 1.0
C C64 4 0.2743 0.0180 0.1948 1.0
C C65 4 0.2832 0.1604 0.5456 1.0
C C66 4 0.3166 0.1941 0.5879 1.0
C C67 4 0.3306 0.5907 0.5143 1.0
C C68 4 0.3366 0.7277 0.5913 1.0
C C69 4 0.3380 0.0004 0.8546 1.0
C C70 4 0.3452 0.0654 0.1710 1.0
C C71 4 0.3456 0.1993 0.7044 1.0
C C72 4 0.3510 0.7355 0.8148 1.0
C C73 4 0.3537 0.1250 0.5201 1.0
C C74 4 0.3806 0.2073 0.1756 1.0
C C75 4 0.3877 0.5679 0.2267 1.0
C C76 4 0.3962 0.0579 0.7037 1.0
C C77 4 0.4177 0.6633 0.5332 1.0
C C78 4 0.4193 0.1918 0.6056 1.0
C C79 4 0.4206 0.7320 0.5716 1.0
C C80 4 0.4297 0.5747 0.3597 1.0
C C81 4 0.4389 0.7081 0.3397 1.0
C C82 4 0.4441 0.6893 0.2197 1.0
C C83 4 0.4568 0.1278 0.5370 1.0
C C84 4 0.4580 0.2134 0.6532 1.0
C C85 4 0.4618 0.0629 0.6743 1.0
C C86 4 0.4827 0.0591 0.3331 1.0
C C87 4 0.4896 0.1589 0.5794 1.0
C C88 4 0.4920 0.1856 0.3100 1.0
N N89 4 0.1561 0.0167 0.8223 1.0
N N90 4 0.3243 0.0943 0.4763 1.0
Cl Cl91 4 0.1360 0.0032 0.0113 1.0
Cl Cl92 4 0.3266 0.5098 0.4653 1.0
O O93 4 0.0087 0.1371 0.7722 1.0
O O94 4 0.3235 0.1707 0.4010 1.0
]
|
[0.263,0.503,0.303,0.219,0.26,0.272,0.39,0.378,0.605,0.304,0.477,0.284,0.249,0.324,0.374,0.192,0.268,0.359,0.382,0.665,1.0,0.869,0.867,0.704,0.686,0.612,0.562,0.518,0.514,0.513,0.498,0.484,0.478,0.439,0.429,0.426,0.423,0.419,0.4,0.388]
|
COD
|
2204376
|
C29H23NO2
|
data_[H46C58N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4220]
_cell_length_b [10.5850]
_cell_length_c [12.8660]
_cell_angle_alpha [79.8790]
_cell_angle_beta [76.2810]
_cell_angle_gamma [79.0420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C29NO2]
_chemical_formula_sum '[H46 C58 N2 O4]'
_cell_volume [1083.6136]
_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 0.0040 0.7467 0.9793 1.0
H H1 2 0.0223 0.1645 0.3587 1.0
H H2 2 0.0333 0.4853 0.2643 1.0
H H3 2 0.0355 0.8942 0.2660 1.0
H H4 2 0.0465 0.3331 0.1548 1.0
H H5 2 0.0504 0.9440 0.8629 1.0
H H6 2 0.0848 0.5940 0.4192 1.0
H H7 2 0.1087 0.1777 0.9290 1.0
H H8 2 0.1512 0.3111 0.6413 1.0
H H9 2 0.1777 0.6578 0.2037 1.0
H H10 2 0.2251 0.8856 0.6244 1.0
H H11 2 0.2482 0.5553 0.5551 1.0
H H12 2 0.2570 0.0682 0.4209 1.0
H H13 2 0.3076 0.8468 0.2768 1.0
H H14 2 0.3225 0.1409 0.5622 1.0
H H15 2 0.3302 0.6820 0.0302 1.0
H H16 2 0.3776 0.3077 0.2846 1.0
H H17 2 0.4089 0.1363 0.0403 1.0
H H18 2 0.4177 0.5790 0.3106 1.0
H H19 2 0.4190 0.4257 0.6491 1.0
H H20 2 0.4230 0.8938 0.7256 1.0
H H21 2 0.4406 0.3862 0.4145 1.0
H H22 2 0.4935 0.9681 0.1662 1.0
C C23 2 0.0170 0.6628 0.4515 1.0
C C24 2 0.0462 0.1935 0.4166 1.0
C C25 2 0.0600 0.0398 0.1427 1.0
C C26 2 0.0615 0.7060 0.5351 1.0
C C27 2 0.0965 0.4939 0.1943 1.0
C C28 2 0.1035 0.4032 0.1287 1.0
C C29 2 0.1094 0.2177 0.9911 1.0
C C30 2 0.1119 0.9419 0.2192 1.0
C C31 2 0.1248 0.2809 0.5848 1.0
C C32 2 0.1706 0.1137 0.0746 1.0
C C33 2 0.1819 0.5977 0.1580 1.0
C C34 2 0.1877 0.1364 0.4532 1.0
C C35 2 0.1964 0.4156 0.0225 1.0
C C36 2 0.2144 0.6406 0.5692 1.0
C C37 2 0.2271 0.1798 0.5375 1.0
C C38 2 0.2729 0.6119 0.0545 1.0
C C39 2 0.2730 0.9146 0.2265 1.0
C C40 2 0.2808 0.5223 0.9847 1.0
C C41 2 0.2947 0.3357 0.8477 1.0
C C42 2 0.3000 0.8145 0.6452 1.0
C C43 2 0.3123 0.6851 0.6176 1.0
C C44 2 0.3324 0.0868 0.0847 1.0
C C45 2 0.3687 0.5365 0.8736 1.0
C C46 2 0.3755 0.4489 0.8077 1.0
C C47 2 0.3831 0.9862 0.1607 1.0
C C48 2 0.4083 0.8186 0.7035 1.0
C C49 2 0.4694 0.4650 0.6933 1.0
C C50 2 0.4700 0.6084 0.6499 1.0
C C51 2 0.4959 0.3126 0.2708 1.0
N N52 2 0.2052 0.3247 0.9542 1.0
O O53 2 0.3016 0.2516 0.7905 1.0
O O54 2 0.4425 0.6436 0.8434 1.0
]
|
[0.3,0.22,0.277,0.24,0.243,0.231,0.295,0.19,0.262,0.182,0.361,0.35,0.217,0.197,0.095,0.587,0.338,0.504,0.52,0.286,1.0,0.937,0.909,0.829,0.621,0.565,0.501,0.484,0.419,0.414,0.393,0.385,0.316,0.277,0.255,0.247,0.247,0.218,0.213,0.205]
|
COD
|
2103673
|
C20H18N2O5
|
data_[H36C40N4O10]
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 [7.7490]
_cell_length_b [14.1440]
_cell_length_c [9.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H18C20N2O5]
_chemical_formula_sum '[H36 C40 N4 O10]'
_cell_volume [931.3845]
_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 0.0118 0.3654 0.7237 1.0
H H1 2 0.0183 0.4177 0.2503 1.0
H H2 2 0.0477 0.6646 0.5435 1.0
H H3 2 0.0533 0.5659 0.8350 1.0
H H4 2 0.0575 0.6651 0.9139 1.0
H H5 2 0.1115 0.0427 0.9164 1.0
H H6 2 0.1120 0.0894 0.5075 1.0
H H7 2 0.1530 0.4703 0.6001 1.0
H H8 2 0.1578 0.1962 0.5424 1.0
H H9 2 0.1645 0.8240 0.6462 1.0
H H10 2 0.1725 0.6468 0.8043 1.0
H H11 2 0.1928 0.2547 0.9062 1.0
H H12 2 0.3511 0.8510 0.1645 1.0
H H13 2 0.3808 0.2473 0.5047 1.0
H H14 2 0.4011 0.4953 0.1372 1.0
H H15 2 0.4159 0.0816 0.9749 1.0
H H16 2 0.4511 0.0881 0.5646 1.0
H H17 2 0.4951 0.7474 0.0411 1.0
C C18 2 0.0595 0.6330 0.8212 1.0
C C19 2 0.0784 0.1524 0.4688 1.0
C C20 2 0.1098 0.9319 0.7744 1.0
C C21 2 0.1424 0.3631 0.7467 1.0
C C22 2 0.1853 0.0062 0.8714 1.0
C C23 2 0.2158 0.8782 0.7103 1.0
C C24 2 0.2253 0.4251 0.6754 1.0
C C25 2 0.2486 0.2974 0.8536 1.0
C C26 2 0.2550 0.1810 0.2919 1.0
C C27 2 0.3064 0.6552 0.3428 1.0
C C28 2 0.3638 0.0297 0.9052 1.0
C C29 2 0.3969 0.9021 0.7418 1.0
C C30 2 0.4133 0.4224 0.7081 1.0
C C31 2 0.4218 0.2097 0.4351 1.0
C C32 2 0.4340 0.2936 0.8851 1.0
C C33 2 0.4712 0.6247 0.4762 1.0
C C34 2 0.4721 0.9787 0.8396 1.0
C C35 2 0.4802 0.3502 0.3230 1.0
C C36 2 0.4813 0.8547 0.1862 1.0
C C37 2 0.4896 0.9865 0.3651 1.0
N N38 2 0.0968 0.1630 0.3152 1.0
N N39 2 0.1844 0.6776 0.2385 1.0
O O40 2 0.2730 0.1761 0.1628 1.0
O O41 2 0.3358 0.3790 0.3255 1.0
O O42 2 0.3409 0.9753 0.3734 1.0
O O43 2 0.4026 0.5647 0.5714 1.0
O O44 2 0.4524 0.7643 0.6158 1.0
]
|
[0.379,0.135,0.139,0.235,0.472,0.494,0.181,0.271,0.358,0.316,0.069,0.194,0.806,0.506,0.336,0.281,0.425,0.443,0.308,0.605,1.0,0.827,0.646,0.635,0.44,0.395,0.384,0.382,0.38,0.375,0.344,0.3,0.261,0.223,0.208,0.203,0.198,0.197,0.192,0.186]
|
COD
|
2227251
|
C11H13NO3S
|
data_[H26C22S2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9448]
_cell_length_b [8.0701]
_cell_length_c [9.6267]
_cell_angle_alpha [87.4680]
_cell_angle_beta [84.0970]
_cell_angle_gamma [64.4530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C11SNO3]
_chemical_formula_sum '[H26 C22 S2 N2 O6]'
_cell_volume [553.9218]
_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 0.0339 0.3315 0.5821 1.0
H H1 2 0.0411 0.1345 0.7699 1.0
H H2 2 0.0860 0.7742 0.4425 1.0
H H3 2 0.1149 0.1637 0.4797 1.0
H H4 2 0.1236 0.9669 0.6673 1.0
H H5 2 0.1947 0.3549 0.2898 1.0
H H6 2 0.1951 0.0935 0.2012 1.0
H H7 2 0.1953 0.5924 0.6773 1.0
H H8 2 0.2322 0.5679 0.1384 1.0
H H9 2 0.2519 0.0338 0.9661 1.0
H H10 2 0.3717 0.9575 0.7696 1.0
H H11 2 0.3812 0.6171 0.6723 1.0
H H12 2 0.3936 0.0264 0.6168 1.0
C C13 2 0.0384 0.2133 0.5651 1.0
C C14 2 0.1214 0.0854 0.6846 1.0
C C15 2 0.2129 0.3344 0.1939 1.0
C C16 2 0.2161 0.1770 0.1406 1.0
C C17 2 0.2372 0.4602 0.1033 1.0
C C18 2 0.2496 0.1412 0.9995 1.0
C C19 2 0.2691 0.4294 0.9599 1.0
C C20 2 0.2802 0.2653 0.9062 1.0
C C21 2 0.2874 0.5749 0.8706 1.0
C C22 2 0.3163 0.5469 0.7145 1.0
C C23 2 0.3171 0.0585 0.7054 1.0
S S24 2 0.4465 0.3146 0.6698 1.0
N N25 2 0.3183 0.2261 0.7611 1.0
O O26 2 0.2757 0.7166 0.9166 1.0
O O27 2 0.3746 0.7454 0.2801 1.0
O O28 2 0.4391 0.2879 0.5252 1.0
]
|
[0.287,0.32,0.231,0.247,0.261,0.511,0.277,0.17,0.247,0.548,0.271,0.164,0.305,0.171,0.138,0.425,0.272,0.589,0.314,0.454,1.0,0.4,0.397,0.375,0.314,0.3,0.288,0.279,0.269,0.268,0.243,0.221,0.216,0.212,0.211,0.199,0.192,0.176,0.176,0.168]
|
COD
|
2108033
|
C88H40Br2F12I12P2
|
data_[P7.9992H159.984C351.984I48Br8F48]
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
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [22.3941]
_cell_length_b [22.3941]
_cell_length_c [22.3941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [P7.9992H159.984C351.984I48Br8F48]
_chemical_formula_sum '[P7.9992 H159.984 C351.984 I48 Br8 F48]'
_cell_volume [11230.5452]
_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
[
P P0 24 0.0028 0.6425 0.6094 0.3333
H H1 24 0.0007 0.0217 0.0734 0.3333
H H2 24 0.0015 0.6649 0.1982 0.3333
H H3 24 0.0087 0.5316 0.6876 0.3333
H H4 24 0.0098 0.1276 0.7882 0.3333
H H5 24 0.0123 0.0413 0.7892 0.3333
H H6 24 0.0162 0.0305 0.1039 0.3333
H H7 24 0.0244 0.7333 0.6921 0.3333
H H8 24 0.0249 0.5714 0.6824 0.3333
H H9 24 0.0357 0.1866 0.9377 0.3333
H H10 24 0.0404 0.5735 0.2796 0.3333
H H11 24 0.0443 0.6927 0.6293 0.3333
H H12 24 0.0466 0.5965 0.1778 0.3333
H H13 24 0.0559 0.6201 0.7035 0.3333
H H14 24 0.0584 0.6235 0.6891 0.3333
H H15 24 0.0589 0.1205 0.3745 0.3333
H H16 24 0.0696 0.6040 0.3922 0.3333
H H17 24 0.0733 0.6903 0.6866 0.3333
H H18 24 0.0948 0.6382 0.7306 0.3333
H H19 24 0.1069 0.1157 0.8468 0.3333
H H20 24 0.1079 0.6334 0.6605 0.3333
C C21 24 0.0001 0.2487 0.3375 0.3333
C C22 24 0.0064 0.1372 0.6586 1.0
C C23 24 0.0068 0.6045 0.4636 0.3333
C C24 24 0.0137 0.1882 0.3338 0.3333
C C25 24 0.0165 0.6607 0.6322 0.3333
C C26 24 0.0171 0.0708 0.8194 0.3333
C C27 24 0.0203 0.6153 0.6818 0.3333
C C28 24 0.0224 0.2173 0.8843 0.3333
C C29 24 0.0227 0.1823 0.1710 1.0
C C30 24 0.0235 0.7035 0.3158 1.0
C C31 24 0.0235 0.6176 0.6763 0.3333
C C32 24 0.0245 0.5557 0.4296 0.3333
C C33 24 0.0310 0.1571 0.9075 0.3333
C C34 24 0.0319 0.5437 0.6542 0.3333
C C35 24 0.0473 0.6179 0.8722 1.0
C C36 24 0.0496 0.1618 0.3770 0.3333
C C37 24 0.0498 0.1558 0.6814 1.0
C C38 24 0.0566 0.0999 0.9209 0.3333
C C39 24 0.0583 0.2437 0.9275 0.3333
C C40 24 0.0615 0.5983 0.6551 0.3333
C C41 24 0.0646 0.0672 0.8592 0.3333
C C42 24 0.0686 0.6471 0.9210 1.0
C C43 24 0.0715 0.1103 0.9032 0.3333
C C44 24 0.0719 0.1958 0.4239 0.3333
C C45 24 0.0754 0.1563 0.1499 1.0
C C46 24 0.0793 0.6471 0.6907 0.3333
C C47 24 0.0955 0.6159 0.6063 0.3333
C C48 24 0.1005 0.1049 0.1764 1.0
I I49 24 0.1062 0.7313 0.2918 1.0
I I50 24 0.1254 0.1892 0.7160 1.0
Br Br51 8 0.2443 0.7443 0.7557 1.0
F F52 24 0.0388 0.6950 0.9412 1.0
F F53 24 0.0721 0.0831 0.2245 1.0
]
|
[0.241,0.088,0.272,0.257,0.283,0.423,0.325,0.377,0.286,0.237,0.668,0.461,0.408,0.366,0.325,0.279,0.505,0.377,0.505,0.279,1.0,0.806,0.425,0.385,0.377,0.358,0.338,0.335,0.329,0.32,0.303,0.293,0.264,0.264,0.258,0.251,0.248,0.244,0.232,0.23]
|
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