Dataset Viewer
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
|
2234750
|
C14H14N2O5
|
data_[H56C56N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8289]
_cell_length_b [7.0433]
_cell_length_c [26.6180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C14N2O5]
_chemical_formula_sum '[H56 C56 N8 O20]'
_cell_volume [1279.2093]
_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 0.0251 0.3191 0.7460 1.0
H H1 2 0.0560 0.9252 0.8608 1.0
H H2 2 0.0580 0.9598 0.4870 1.0
H H3 2 0.1037 0.7421 0.1621 1.0
H H4 2 0.1038 0.5564 0.7002 1.0
H H5 2 0.1235 0.4525 0.2926 1.0
H H6 2 0.1343 0.4251 0.0689 1.0
H H7 2 0.1813 0.4820 0.9848 1.0
H H8 2 0.1843 0.1079 0.2030 1.0
H H9 2 0.1857 0.4294 0.5757 1.0
H H10 2 0.2165 0.5247 0.2427 1.0
H H11 2 0.2294 0.0712 0.1123 1.0
H H12 2 0.2410 0.1477 0.3086 1.0
H H13 2 0.2468 0.6073 0.7964 1.0
H H14 2 0.2651 0.2069 0.6362 1.0
H H15 2 0.2702 0.9122 0.2230 1.0
H H16 2 0.3006 0.9032 0.7142 1.0
H H17 2 0.3075 0.3927 0.7893 1.0
H H18 2 0.3100 0.2577 0.4108 1.0
H H19 2 0.3196 0.7868 0.4442 1.0
H H20 2 0.3423 0.0391 0.0195 1.0
H H21 2 0.3879 0.8941 0.6603 1.0
H H22 2 0.4138 0.1998 0.7291 1.0
H H23 2 0.4179 0.8645 0.0929 1.0
H H24 2 0.4283 0.2825 0.2498 1.0
H H25 2 0.4302 0.5197 0.6722 1.0
H H26 2 0.4452 0.7371 0.5268 1.0
H H27 2 0.4657 0.5303 0.0504 1.0
C C28 2 0.0001 0.9452 0.9350 1.0
C C29 2 0.0161 0.4615 0.9254 1.0
C C30 2 0.0236 0.4485 0.7595 1.0
C C31 2 0.0493 0.4734 0.9750 1.0
C C32 2 0.0645 0.4121 0.5056 1.0
C C33 2 0.0835 0.9754 0.9831 1.0
C C34 2 0.0897 0.8801 0.1589 1.0
C C35 2 0.1040 0.3571 0.4569 1.0
C C36 2 0.1129 0.9445 0.8927 1.0
C C37 2 0.1555 0.9745 0.2080 1.0
C C38 2 0.1692 0.9455 0.1082 1.0
C C39 2 0.1863 0.4727 0.8918 1.0
C C40 2 0.2005 0.4771 0.7969 1.0
C C41 2 0.2104 0.3945 0.5429 1.0
C C42 2 0.2441 0.4930 0.2778 1.0
C C43 2 0.2713 0.7047 0.3522 1.0
C C44 2 0.2851 0.0122 0.9879 1.0
C C45 2 0.2860 0.2915 0.4438 1.0
C C46 2 0.3123 0.9734 0.8996 1.0
C C47 2 0.3793 0.2681 0.6527 1.0
C C48 2 0.3952 0.3245 0.5314 1.0
C C49 2 0.4000 0.0089 0.9462 1.0
C C50 2 0.4024 0.3360 0.2828 1.0
C C51 2 0.4137 0.9340 0.6948 1.0
C C52 2 0.4305 0.2780 0.4813 1.0
C C53 2 0.4442 0.7916 0.4313 1.0
C C54 2 0.4510 0.7677 0.3817 1.0
C C55 2 0.4561 0.1466 0.6973 1.0
N N56 2 0.0550 0.8612 0.5818 1.0
N N57 2 0.1184 0.4299 0.8451 1.0
N N58 2 0.3295 0.6551 0.3050 1.0
N N59 2 0.4338 0.9640 0.8555 1.0
O O60 2 0.0174 0.5812 0.7196 1.0
O O61 2 0.0292 0.7799 0.6218 1.0
O O62 2 0.1046 0.6938 0.3669 1.0
O O63 2 0.2084 0.9424 0.5719 1.0
O O64 2 0.3085 0.8166 0.0905 1.0
O O65 2 0.3297 0.4570 0.6679 1.0
O O66 2 0.3500 0.1886 0.3168 1.0
O O67 2 0.3542 0.9992 0.8142 1.0
O O68 2 0.3558 0.5191 0.9037 1.0
O O69 2 0.3932 0.4194 0.1386 1.0
]
|
[0.281,0.283,0.205,0.205,0.303,0.216,0.216,0.33,0.458,0.33,0.576,0.439,0.185,0.428,0.318,0.227,0.227,0.633,0.44,0.324,1.0,0.901,0.441,0.427,0.397,0.328,0.32,0.306,0.304,0.299,0.277,0.27,0.269,0.266,0.229,0.196,0.196,0.193,0.192,0.188]
|
COD
|
2201813
|
C11H20N2O4
|
data_[H40C22N4O8]
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 [6.9344]
_cell_length_b [7.5439]
_cell_length_c [12.1650]
_cell_angle_alpha [100.3860]
_cell_angle_beta [104.3670]
_cell_angle_gamma [105.5280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C11(NO2)2]
_chemical_formula_sum '[H40 C22 N4 O8]'
_cell_volume [572.8525]
_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 0.0113 0.5441 0.2319 1.0
H H1 2 0.0619 0.6820 0.7864 1.0
H H2 2 0.0656 0.2223 0.4707 1.0
H H3 2 0.0664 0.5958 0.8976 1.0
H H4 2 0.1271 0.2038 0.0538 1.0
H H5 2 0.1461 0.7425 0.1455 1.0
H H6 2 0.1481 0.1412 0.1740 1.0
H H7 2 0.1499 0.2329 0.6693 1.0
H H8 2 0.1765 0.5303 0.6121 1.0
H H9 2 0.2370 0.1211 0.4570 1.0
H H10 2 0.2422 0.3104 0.4142 1.0
H H11 2 0.2867 0.9963 0.5888 1.0
H H12 2 0.2878 0.5131 0.0594 1.0
H H13 2 0.3247 0.0282 0.9213 1.0
H H14 2 0.3390 0.6008 0.5433 1.0
H H15 2 0.3549 0.2324 0.1404 1.0
H H16 2 0.3720 0.7110 0.3868 1.0
H H17 2 0.3783 0.0071 0.3039 1.0
H H18 2 0.3874 0.5072 0.8233 1.0
H H19 2 0.4218 0.6331 0.6828 1.0
C C20 2 0.0093 0.4228 0.1853 1.0
C C21 2 0.2127 0.2440 0.4734 1.0
C C22 2 0.2128 0.2350 0.1364 1.0
C C23 2 0.3007 0.7623 0.1700 1.0
C C24 2 0.3048 0.2662 0.6819 1.0
C C25 2 0.3198 0.5467 0.6088 1.0
C C26 2 0.3372 0.5683 0.1466 1.0
C C27 2 0.3587 0.0799 0.6709 1.0
C C28 2 0.3827 0.0991 0.8684 1.0
C C29 2 0.4034 0.8818 0.2984 1.0
C C30 2 0.4212 0.3857 0.8106 1.0
N N31 2 0.2254 0.4261 0.1976 1.0
N N32 2 0.3530 0.3613 0.5912 1.0
O O33 2 0.2836 0.9843 0.7525 1.0
O O34 2 0.3185 0.7953 0.3778 1.0
O O35 2 0.3380 0.2712 0.8829 1.0
O O36 2 0.3987 0.8684 0.0982 1.0
]
|
[0.187,0.588,0.155,0.561,0.286,0.5,0.475,0.312,0.253,0.434,0.35,0.399,0.453,0.557,0.478,0.197,0.183,0.329,0.427,0.173,1.0,0.919,0.832,0.775,0.714,0.691,0.688,0.662,0.618,0.608,0.582,0.525,0.497,0.489,0.469,0.465,0.462,0.444,0.413,0.409]
|
COD
|
2224272
|
C14H14N2O2
|
data_[H112C112N16O16]
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-42_1c]
_cell_length_a [13.7343]
_cell_length_b [13.7343]
_cell_length_c [12.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H7C7NO]
_chemical_formula_sum '[H112 C112 N16 O16]'
_cell_volume [2419.2491]
_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 0.0113 0.8786 0.0446 1.0
H H1 8 0.0413 0.1452 0.4051 1.0
H H2 8 0.0555 0.5750 0.2357 1.0
H H3 8 0.0718 0.6902 0.5099 1.0
H H4 8 0.0750 0.3750 0.1910 1.0
H H5 8 0.0937 0.6670 0.7056 1.0
H H6 8 0.0974 0.6837 0.2325 1.0
H H7 8 0.1108 0.1919 0.9229 1.0
H H8 8 0.1210 0.3510 0.8825 1.0
H H9 8 0.1253 0.6425 0.9392 1.0
H H10 8 0.1343 0.1360 0.5648 1.0
H H11 8 0.1360 0.8559 0.8902 1.0
H H12 8 0.1495 0.8286 0.7094 1.0
H H13 8 0.1871 0.6960 0.5261 1.0
C C14 8 0.0017 0.8739 0.1177 1.0
C C15 8 0.0300 0.1403 0.3323 1.0
C C16 8 0.0663 0.8694 0.2946 1.0
C C17 8 0.0726 0.6270 0.0869 1.0
C C18 8 0.0832 0.8764 0.1857 1.0
C C19 8 0.0904 0.1350 0.1564 1.0
C C20 8 0.1006 0.6192 0.2001 1.0
C C21 8 0.1069 0.1427 0.2647 1.0
C C22 8 0.1164 0.1801 0.8502 1.0
C C23 8 0.1172 0.2577 0.7829 1.0
C C24 8 0.1249 0.2417 0.6730 1.0
C C25 8 0.1299 0.3190 0.5911 1.0
C C26 8 0.1304 0.1472 0.6378 1.0
C C27 8 0.1326 0.6529 0.5088 1.0
N N28 8 0.0140 0.3692 0.0508 1.0
N N29 8 0.0883 0.3751 0.1238 1.0
O O30 8 0.1099 0.3514 0.8178 1.0
O O31 8 0.1380 0.2968 0.4982 1.0
]
|
[0.288,0.297,0.592,0.437,0.162,0.143,0.178,0.597,0.16,0.944,0.424,0.462,0.317,0.519,0.323,0.307,0.178,0.84,0.271,0.265,1.0,0.244,0.17,0.088,0.081,0.078,0.071,0.069,0.06,0.047,0.046,0.04,0.037,0.036,0.035,0.034,0.034,0.033,0.033,0.033]
|
COD
|
2242535
|
C21H14N4O2
|
data_[H112C168N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7657]
_cell_length_b [27.2850]
_cell_length_c [14.6938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C21(N2O)2]
_chemical_formula_sum '[H112 C168 N32 O16]'
_cell_volume [3514.3474]
_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 0.0211 0.1462 0.5367 1.0
H H1 8 0.0399 0.0647 0.1013 1.0
H H2 8 0.0405 0.6582 0.8128 1.0
H H3 8 0.0443 0.0214 0.3606 1.0
H H4 8 0.0637 0.1098 0.7999 1.0
H H5 8 0.0971 0.6330 0.3586 1.0
H H6 8 0.0980 0.5893 0.0997 1.0
H H7 8 0.0984 0.1749 0.3215 1.0
H H8 8 0.1750 0.0100 0.9795 1.0
H H9 8 0.1874 0.2369 0.1468 1.0
H H10 8 0.1900 0.0861 0.4944 1.0
H H11 8 0.2001 0.6943 0.5885 1.0
H H12 8 0.2056 0.0581 0.9723 1.0
H H13 8 0.2410 0.5295 0.8227 1.0
C C14 8 0.0139 0.0697 0.1619 1.0
C C15 8 0.0159 0.0439 0.3161 1.0
C C16 8 0.0165 0.2178 0.9046 1.0
C C17 8 0.0277 0.1335 0.6718 1.0
C C18 8 0.0384 0.2011 0.3403 1.0
C C19 8 0.0589 0.0361 0.2267 1.0
C C20 8 0.0650 0.1263 0.5809 1.0
C C21 8 0.0683 0.5845 0.1598 1.0
C C22 8 0.0683 0.6105 0.3144 1.0
C C23 8 0.0863 0.1758 0.9455 1.0
C C24 8 0.0891 0.1050 0.7391 1.0
C C25 8 0.1055 0.2427 0.3761 1.0
C C26 8 0.1078 0.6178 0.2255 1.0
C C27 8 0.1179 0.6988 0.1672 1.0
C C28 8 0.1397 0.7208 0.6057 1.0
C C29 8 0.1515 0.5062 0.7002 1.0
C C30 8 0.1650 0.0905 0.5554 1.0
C C31 8 0.1905 0.0688 0.7130 1.0
C C32 8 0.2071 0.7383 0.1407 1.0
C C33 8 0.2289 0.0608 0.6223 1.0
C C34 8 0.2314 0.7451 0.3824 1.0
N N35 8 0.1021 0.7465 0.3861 1.0
N N36 8 0.1421 0.1427 0.9787 1.0
N N37 8 0.1722 0.5213 0.6154 1.0
N N38 8 0.2309 0.5337 0.7610 1.0
O O39 8 0.1937 0.6595 0.2021 1.0
O O40 8 0.2249 0.0306 0.9479 1.0
]
|
[0.072,0.355,0.197,0.306,0.305,0.225,0.471,0.41,0.172,0.434,0.353,0.144,0.183,0.242,0.407,0.152,0.133,0.255,0.303,0.551,1.0,0.949,0.835,0.792,0.638,0.625,0.623,0.594,0.567,0.478,0.459,0.459,0.366,0.352,0.344,0.339,0.336,0.28,0.274,0.221]
|
COD
|
2230968
|
C12H21Cl2NaO8S2
|
data_[Na4H84C48.0S8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4455]
_cell_length_b [15.7870]
_cell_length_c [16.7780]
_cell_angle_alpha [110.8540]
_cell_angle_beta [99.5300]
_cell_angle_gamma [100.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH21C12S2(ClO4)2]
_chemical_formula_sum '[Na4 H84 C48.0 S8 Cl8 O32]'
_cell_volume [1987.0250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1497 0.2871 0.4582 1.0
Na Na1 2 0.4195 0.7087 0.0272 1.0
H H2 2 0.0079 0.6236 0.9029 0.45
H H3 2 0.0304 0.7241 0.3621 1.0
H H4 2 0.0341 0.5669 0.3415 1.0
H H5 2 0.0360 0.8637 0.4469 1.0
H H6 2 0.0396 0.6397 0.0789 0.45
H H7 2 0.0449 0.4577 0.1036 0.55
H H8 2 0.0478 0.8348 0.1118 0.55
H H9 2 0.0516 0.9780 0.5668 1.0
H H10 2 0.0587 0.8140 0.0141 0.55
H H11 2 0.0607 0.5329 0.9770 0.55
H H12 2 0.0624 0.3067 0.9631 0.45
H H13 2 0.0700 0.6813 0.0929 0.55
H H14 2 0.0751 0.4565 0.0693 0.45
H H15 2 0.0780 0.5987 0.4446 1.0
H H16 2 0.0829 0.3278 0.9809 0.55
H H17 2 0.0995 0.4656 0.8447 0.45
H H18 2 0.1151 0.8427 0.0315 0.45
H H19 2 0.1296 0.8670 0.1319 0.45
H H20 2 0.1342 0.4425 0.8582 0.55
H H21 2 0.1584 0.5225 0.8222 0.55
H H22 2 0.1623 0.9586 0.7831 1.0
H H23 2 0.1663 0.9431 0.6244 1.0
H H24 2 0.1694 0.0127 0.3588 1.0
H H25 2 0.1701 0.5613 0.8383 0.45
H H26 2 0.1839 0.4991 0.5603 1.0
H H27 2 0.2082 0.7197 0.4040 1.0
H H28 2 0.2216 0.8888 0.4997 1.0
H H29 2 0.2289 0.5378 0.6641 1.0
H H30 2 0.2321 0.0718 0.4612 1.0
H H31 2 0.2451 0.2301 0.1038 0.55
H H32 2 0.2470 0.2759 0.1252 0.45
H H33 2 0.2498 0.7799 0.2661 1.0
H H34 2 0.2498 0.9193 0.0412 0.55
H H35 2 0.2542 0.1351 0.9609 0.55
H H36 2 0.2735 0.1097 0.0441 0.45
H H37 2 0.2998 0.0873 0.0265 0.55
H H38 2 0.3149 0.1438 0.3357 1.0
H H39 2 0.3202 0.9649 0.1444 0.55
H H40 2 0.3372 0.3996 0.0814 0.45
H H41 2 0.3506 0.4553 0.8101 0.45
H H42 2 0.3562 0.9698 0.1192 0.45
H H43 2 0.3566 0.5690 0.4706 1.0
H H44 2 0.3580 0.0924 0.9088 0.45
H H45 2 0.3789 0.7299 0.5485 1.0
H H46 2 0.3842 0.4106 0.1812 0.55
H H47 2 0.3974 0.4829 0.9140 0.45
H H48 2 0.4062 0.4367 0.1845 0.45
H H49 2 0.4106 0.6243 0.4136 1.0
H H50 2 0.4160 0.0242 0.9501 0.45
H H51 2 0.4263 0.4735 0.8345 0.55
H H52 2 0.4294 0.9021 0.1564 0.45
H H53 2 0.4315 0.2349 0.1398 0.55
H H54 2 0.4322 0.2866 0.1708 0.45
H H55 2 0.4324 0.0765 0.8696 0.55
H H56 2 0.4395 0.1080 0.3884 1.0
H H57 2 0.4415 0.6131 0.8089 0.55
H H58 2 0.4417 0.4680 0.0757 0.55
H H59 2 0.4567 0.4683 0.6603 1.0
H H60 2 0.4623 0.0153 0.9237 0.55
H H61 2 0.4639 0.1491 0.0945 0.45
H H62 2 0.4787 0.5441 0.6194 1.0
H H63 2 0.4837 0.2992 0.3990 1.0
C C64 2 0.0191 0.5974 0.9471 0.45
C C65 2 0.0214 0.6108 0.3962 1.0
C C66 2 0.0360 0.6702 0.0379 0.45
C C67 2 0.0370 0.6956 0.0419 0.55
C C68 2 0.0670 0.5589 0.9328 0.55
C C69 2 0.0696 0.9225 0.5753 1.0
C C70 2 0.0934 0.7106 0.4079 1.0
C C71 2 0.0940 0.8002 0.0651 0.55
C C72 2 0.1070 0.8635 0.4985 1.0
C C73 2 0.1165 0.9138 0.8028 1.0
C C74 2 0.1696 0.5100 0.8752 0.55
C C75 2 0.1712 0.8406 0.7881 1.0
C C76 2 0.1810 0.8418 0.0842 0.45
C C77 2 0.1880 0.5239 0.8724 0.45
C C78 2 0.2015 0.0758 0.4046 1.0
C C79 2 0.2332 0.4879 0.6108 1.0
C C80 2 0.3223 0.9154 0.0903 0.55
C C81 2 0.3349 0.1412 0.0124 0.55
C C82 2 0.3369 0.7516 0.2673 1.0
C C83 2 0.3475 0.1367 0.3907 1.0
C C84 2 0.3517 0.2311 0.0891 0.55
C C85 2 0.3520 0.5008 0.8673 0.45
C C86 2 0.3570 0.9050 0.1066 0.45
C C87 2 0.3620 0.2922 0.1220 0.45
C C88 2 0.3820 0.1423 0.0431 0.45
C C89 2 0.4105 0.4838 0.6120 1.0
C C90 2 0.4106 0.3922 0.1280 0.45
C C91 2 0.4276 0.0896 0.9594 0.45
C C92 2 0.4451 0.6160 0.4678 1.0
C C93 2 0.4652 0.5345 0.8836 0.55
C C94 2 0.4700 0.3941 0.1513 0.55
C C95 2 0.4793 0.7085 0.5467 1.0
C C96 2 0.4825 0.7986 0.3064 1.0
C C97 2 0.4963 0.9246 0.0793 0.55
S S98 2 0.0923 0.3422 0.2973 1.0
S S99 2 0.1049 0.7466 0.8167 1.0
S S100 2 0.2381 0.2126 0.7825 1.0
S S101 2 0.3336 0.2343 0.6791 1.0
Cl Cl102 2 0.0369 0.0669 0.1430 1.0
Cl Cl103 2 0.3026 0.6303 0.2147 1.0
Cl Cl104 2 0.3367 0.8370 0.7359 1.0
Cl Cl105 2 0.4928 0.9230 0.3631 1.0
O O106 2 0.0179 0.3630 0.3716 1.0
O O107 2 0.0689 0.1173 0.4015 1.0
O O108 2 0.0849 0.7708 0.4913 1.0
O O109 2 0.0893 0.2409 0.7701 1.0
O O110 2 0.1194 0.6567 0.9765 0.55
O O111 2 0.1432 0.4189 0.2724 1.0
O O112 2 0.1483 0.3996 0.6056 1.0
O O113 2 0.1718 0.5736 0.9592 0.45
O O114 2 0.1780 0.7483 0.0702 0.45
O O115 2 0.2101 0.2893 0.3038 1.0
O O116 2 0.2177 0.1163 0.7663 1.0
O O117 2 0.2698 0.8252 0.0932 0.55
O O118 2 0.3358 0.5472 0.9268 0.55
O O119 2 0.3597 0.2733 0.8616 1.0
O O120 2 0.3803 0.2310 0.0416 0.45
O O121 2 0.3958 0.2259 0.4629 1.0
O O122 2 0.4038 0.3119 0.0723 0.55
O O123 2 0.4050 0.8633 0.0263 0.45
O O124 2 0.4074 0.4133 0.5304 1.0
O O125 2 0.4249 0.5942 0.8817 0.45
O O126 2 0.4955 0.1478 0.9969 0.55
]
|
[0.241,0.234,0.293,0.306,0.25,0.232,0.307,0.261,0.248,0.138,0.27,0.138,0.277,0.261,0.31,0.303,0.422,0.36,0.523,0.256,1.0,0.779,0.672,0.62,0.607,0.48,0.43,0.427,0.356,0.345,0.316,0.314,0.302,0.239,0.225,0.224,0.214,0.179,0.177,0.171]
|
COD
|
2237981
|
C21H24NO3PS
|
data_[P2H48C42S2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3696]
_cell_length_b [10.3141]
_cell_length_c [11.7579]
_cell_angle_alpha [68.6650]
_cell_angle_beta [78.1800]
_cell_angle_gamma [70.6300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH24C21SNO3]
_chemical_formula_sum '[P2 H48 C42 S2 N2 O6]'
_cell_volume [993.9016]
_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 0.2809 0.3153 0.4420 1.0
H H1 2 0.0074 0.3155 0.9676 1.0
H H2 2 0.0137 0.9262 0.9060 1.0
H H3 2 0.0477 0.3150 0.3165 1.0
H H4 2 0.0516 0.8904 0.6336 1.0
H H5 2 0.0532 0.0690 0.8195 1.0
H H6 2 0.0573 0.9897 0.2194 1.0
H H7 2 0.0755 0.5250 0.8552 1.0
H H8 2 0.0780 0.3597 0.5819 1.0
H H9 2 0.1739 0.4682 0.5557 1.0
H H10 2 0.1790 0.1272 0.4879 1.0
H H11 2 0.1810 0.7391 0.0910 1.0
H H12 2 0.2302 0.3082 0.6423 1.0
H H13 2 0.2648 0.1639 0.1377 1.0
H H14 2 0.3034 0.5823 0.2640 1.0
H H15 2 0.3114 0.3885 0.0639 1.0
H H16 2 0.3162 0.0259 0.0092 1.0
H H17 2 0.3235 0.8684 0.8658 1.0
H H18 2 0.3259 0.1069 0.3966 1.0
H H19 2 0.3397 0.0699 0.5363 1.0
H H20 2 0.4058 0.1117 0.8077 1.0
H H21 2 0.4239 0.4664 0.8713 1.0
H H22 2 0.4700 0.3680 0.4690 1.0
H H23 2 0.4703 0.3314 0.7366 1.0
H H24 2 0.4706 0.2572 0.2345 1.0
C C25 2 0.0010 0.4957 0.1685 1.0
C C26 2 0.0315 0.9832 0.8222 1.0
C C27 2 0.0415 0.6213 0.1016 1.0
C C28 2 0.0745 0.4000 0.2715 1.0
C C29 2 0.1479 0.8627 0.6592 1.0
C C30 2 0.1545 0.6542 0.1366 1.0
C C31 2 0.1647 0.8956 0.7600 1.0
C C32 2 0.1791 0.3690 0.5702 1.0
C C33 2 0.1885 0.4326 0.3068 1.0
C C34 2 0.2283 0.5602 0.2399 1.0
C C35 2 0.2717 0.7895 0.5959 1.0
C C36 2 0.2814 0.1340 0.4688 1.0
C C37 2 0.3049 0.1981 0.0570 1.0
C C38 2 0.3096 0.8490 0.7982 1.0
C C39 2 0.3349 0.1161 0.9793 1.0
C C40 2 0.3353 0.3315 0.0132 1.0
C C41 2 0.3915 0.1653 0.8599 1.0
C C42 2 0.3989 0.3793 0.8979 1.0
C C43 2 0.4176 0.7457 0.6343 1.0
C C44 2 0.4280 0.2978 0.8167 1.0
C C45 2 0.4340 0.7742 0.7372 1.0
S S46 2 0.2446 0.7659 0.4595 1.0
N N47 2 0.4545 0.3249 0.4308 1.0
O O48 2 0.0854 0.7715 0.4701 1.0
O O49 2 0.2871 0.8830 0.3594 1.0
O O50 2 0.3468 0.6227 0.4615 1.0
]
|
[0.232,0.275,0.34,0.183,0.25,0.355,0.427,0.258,0.214,0.436,0.463,0.431,0.342,0.307,0.222,0.224,0.456,0.247,0.416,0.272,1.0,0.923,0.831,0.759,0.717,0.714,0.71,0.646,0.531,0.446,0.407,0.387,0.378,0.373,0.363,0.341,0.34,0.337,0.333,0.319]
|
COD
|
2215619
|
C7H14O2
|
data_[H112C56O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.2290]
_cell_length_b [20.0750]
_cell_length_c [10.1290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C7O2]
_chemical_formula_sum '[H112 C56 O16]'
_cell_volume [1469.9425]
_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 0.0078 0.5891 0.8399 1.0
H H1 8 0.0317 0.7476 0.4801 1.0
H H2 8 0.0852 0.1898 0.3554 1.0
H H3 8 0.0979 0.5369 0.0705 1.0
H H4 8 0.0996 0.7038 0.7628 1.0
H H5 8 0.1020 0.5124 0.3852 1.0
H H6 8 0.1108 0.0928 0.9151 1.0
H H7 8 0.1117 0.1261 0.4479 1.0
H H8 8 0.1304 0.2118 0.5907 1.0
H H9 8 0.1420 0.6276 0.2229 1.0
H H10 8 0.1714 0.5978 0.7351 1.0
H H11 8 0.1810 0.0249 0.2133 1.0
H H12 8 0.2451 0.1662 0.1110 1.0
H H13 8 0.2451 0.1972 0.8739 1.0
C C14 8 0.0074 0.2074 0.5486 1.0
C C15 8 0.0268 0.1632 0.4265 1.0
C C16 8 0.1295 0.6824 0.8482 1.0
C C17 8 0.1342 0.6070 0.8273 1.0
C C18 8 0.1537 0.6339 0.1264 1.0
C C19 8 0.2062 0.5677 0.0634 1.0
C C20 8 0.2345 0.0706 0.9198 1.0
O O21 8 0.1416 0.0385 0.1332 1.0
O O22 8 0.2160 0.0037 0.8705 1.0
]
|
[0.218,0.223,0.194,0.421,0.259,0.537,0.57,0.194,0.588,0.438,0.315,0.585,0.598,0.644,0.41,0.296,0.417,0.4,0.686,0.273,1.0,0.809,0.711,0.389,0.34,0.321,0.292,0.291,0.283,0.261,0.218,0.215,0.202,0.181,0.173,0.168,0.158,0.158,0.158,0.148]
|
COD
|
2013812
|
C13H10N2O2
|
data_[H80C104N16O16]
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 [17.5679]
_cell_length_b [7.1586]
_cell_length_c [21.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13(NO)2]
_chemical_formula_sum '[H80 C104 N16 O16]'
_cell_volume [2151.7174]
_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 0.0058 0.2450 0.8095 1.0
H H1 4 0.0366 0.2286 0.5829 1.0
H H2 4 0.0531 0.7320 0.8268 1.0
H H3 4 0.1060 0.6833 0.0419 1.0
H H4 4 0.1132 0.7449 0.1526 1.0
H H5 4 0.1314 0.1902 0.7605 1.0
H H6 4 0.1396 0.5112 0.9115 1.0
H H7 4 0.1731 0.5057 0.7877 1.0
H H8 4 0.1741 0.1726 0.0981 1.0
H H9 4 0.2255 0.5126 0.2470 1.0
H H10 4 0.2688 0.0895 0.5344 1.0
H H11 4 0.3253 0.5551 0.6104 1.0
H H12 4 0.3352 0.6887 0.9383 1.0
H H13 4 0.3575 0.1012 0.7583 1.0
H H14 4 0.3632 0.6275 0.1351 1.0
H H15 4 0.3819 0.1909 0.9233 1.0
H H16 4 0.3822 0.1921 0.0326 1.0
H H17 4 0.4476 0.1740 0.2723 1.0
H H18 4 0.4778 0.7463 0.0624 1.0
H H19 4 0.4958 0.6580 0.3121 1.0
C C20 4 0.0266 0.1789 0.9071 1.0
C C21 4 0.0343 0.2488 0.0381 1.0
C C22 4 0.0356 0.5071 0.3138 1.0
C C23 4 0.0508 0.7254 0.0362 1.0
C C24 4 0.0550 0.7388 0.6018 1.0
C C25 4 0.1112 0.1575 0.9813 1.0
C C26 4 0.1159 0.1901 0.0473 1.0
C C27 4 0.1524 0.7098 0.4360 1.0
C C28 4 0.1768 0.6004 0.9518 1.0
C C29 4 0.1858 0.2359 0.7657 1.0
C C30 4 0.2097 0.5835 0.4970 1.0
C C31 4 0.2107 0.0769 0.2818 1.0
C C32 4 0.2414 0.1162 0.7574 1.0
C C33 4 0.2541 0.5400 0.0251 1.0
C C34 4 0.2872 0.6438 0.5700 1.0
C C35 4 0.2898 0.0087 0.2892 1.0
C C36 4 0.3101 0.6681 0.0849 1.0
C C37 4 0.3203 0.1844 0.7644 1.0
C C38 4 0.3462 0.1264 0.2803 1.0
C C39 4 0.3925 0.7125 0.9443 1.0
C C40 4 0.3931 0.7130 0.8799 1.0
C C41 4 0.4392 0.2163 0.9736 1.0
C C42 4 0.4393 0.2171 0.0384 1.0
C C43 4 0.4649 0.5883 0.7799 1.0
C C44 4 0.4764 0.7452 0.8879 1.0
C C45 4 0.4771 0.7473 0.0178 1.0
N N46 4 0.0245 0.1524 0.8405 1.0
N N47 4 0.0728 0.6674 0.3583 1.0
N N48 4 0.4276 0.0766 0.2847 1.0
N N49 4 0.4748 0.7419 0.8207 1.0
O O50 4 0.0058 0.5152 0.2442 1.0
O O51 4 0.1923 0.1082 0.9872 1.0
O O52 4 0.3097 0.6810 0.8049 1.0
O O53 4 0.4954 0.5885 0.7404 1.0
]
|
[0.231,0.423,0.321,0.221,0.429,0.618,0.184,0.24,0.34,0.679,0.3,0.3,0.935,0.432,0.731,0.333,0.987,0.149,0.551,0.423,1.0,0.622,0.608,0.493,0.479,0.456,0.445,0.409,0.327,0.327,0.324,0.309,0.302,0.289,0.278,0.269,0.262,0.227,0.222,0.215]
|
COD
|
2012741
|
H5KO9P2Zn
|
data_[K4Zn4P8H20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4727]
_cell_length_b [7.7820]
_cell_length_c [6.5009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KZnP2H5O9]
_chemical_formula_sum '[K4 Zn4 P8 H20 O36]'
_cell_volume [782.7640]
_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 0.0352 0.7500 0.1183 1.0
Zn Zn1 4 0.1959 0.2500 0.9387 1.0
P P2 8 0.1361 0.5611 0.6393 1.0
H H3 8 0.0283 0.0006 0.5056 0.5
H H4 8 0.1050 0.1580 0.2670 1.0
H H5 8 0.2340 0.6680 0.1140 1.0
O O6 8 0.0754 0.5311 0.4546 1.0
O O7 8 0.1153 0.0567 0.8158 1.0
O O8 8 0.2290 0.5615 0.5710 1.0
O O9 4 0.1063 0.2500 0.1887 1.0
O O10 4 0.1124 0.7500 0.7258 1.0
O O11 4 0.2156 0.7500 0.1818 1.0
]
|
[0.518,0.81,0.662,0.431,0.303,0.207,0.756,0.683,0.811,0.311,0.229,0.644,0.935,0.519,0.235,0.644,0.394,0.687,0.647,0.833,1.0,0.668,0.543,0.512,0.46,0.345,0.337,0.322,0.321,0.307,0.272,0.243,0.242,0.23,0.223,0.219,0.204,0.201,0.189,0.186]
|
COD
|
2215641
|
C22H32N2O2
|
data_[H64C44N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0138]
_cell_length_b [7.1653]
_cell_length_c [25.9320]
_cell_angle_alpha [84.6660]
_cell_angle_beta [88.7740]
_cell_angle_gamma [71.0780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C11NO]
_chemical_formula_sum '[H64 C44 N4 O4]'
_cell_volume [1052.4201]
_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 0.0393 0.8077 0.0245 1.0
H H1 2 0.0422 0.3505 0.8236 1.0
H H2 2 0.0656 0.6696 0.7702 1.0
H H3 2 0.0840 0.1190 0.5847 1.0
H H4 2 0.0911 0.4446 0.5712 1.0
H H5 2 0.1087 0.4899 0.3875 1.0
H H6 2 0.1138 0.8163 0.3742 1.0
H H7 2 0.1177 0.6013 0.9264 1.0
H H8 2 0.1292 0.1034 0.0232 1.0
H H9 2 0.1489 0.7112 0.6132 1.0
H H10 2 0.1553 0.0262 0.4622 1.0
H H11 2 0.1800 0.6916 0.4808 1.0
H H12 2 0.1896 0.9027 0.9250 1.0
H H13 2 0.2266 0.2391 0.7883 1.0
H H14 2 0.2335 0.9145 0.7644 1.0
H H15 2 0.2596 0.3059 0.1784 1.0
H H16 2 0.2744 0.5696 0.2624 1.0
H H17 2 0.2821 0.5188 0.9751 1.0
H H18 2 0.3411 0.2485 0.2967 1.0
H H19 2 0.3592 0.9624 0.4224 1.0
H H20 2 0.3598 0.8208 0.9726 1.0
H H21 2 0.3713 0.8925 0.6414 1.0
H H22 2 0.3784 0.6316 0.4393 1.0
H H23 2 0.3794 0.1969 0.5108 1.0
H H24 2 0.3842 0.8717 0.2589 1.0
H H25 2 0.3966 0.3110 0.8755 1.0
H H26 2 0.3967 0.4508 0.0748 1.0
H H27 2 0.4171 0.8605 0.5294 1.0
H H28 2 0.4174 0.0267 0.1334 1.0
H H29 2 0.4288 0.1162 0.7060 1.0
H H30 2 0.4377 0.6229 0.8766 1.0
H H31 2 0.4489 0.7643 0.0737 1.0
C C32 2 0.0016 0.7804 0.7884 1.0
C C33 2 0.0083 0.0967 0.8105 1.0
C C34 2 0.0149 0.8961 0.9930 1.0
C C35 2 0.0239 0.4007 0.6025 1.0
C C36 2 0.0530 0.7731 0.4064 1.0
C C37 2 0.1008 0.9279 0.7847 1.0
C C38 2 0.1884 0.8893 0.1585 1.0
C C39 2 0.1925 0.2053 0.1810 1.0
C C40 2 0.2171 0.8160 0.9568 1.0
C C41 2 0.2379 0.7359 0.4483 1.0
C C42 2 0.2570 0.6068 0.9435 1.0
C C43 2 0.2663 0.6535 0.6380 1.0
C C44 2 0.2869 0.0378 0.1543 1.0
C C45 2 0.2990 0.9216 0.4550 1.0
C C46 2 0.3083 0.4602 0.6578 1.0
C C47 2 0.3906 0.5138 0.2876 1.0
C C48 2 0.3988 0.7622 0.6551 1.0
C C49 2 0.4304 0.3215 0.3080 1.0
C C50 2 0.4669 0.5362 0.9085 1.0
C C51 2 0.4746 0.9042 0.4968 1.0
C C52 2 0.4753 0.6741 0.1049 1.0
C C53 2 0.4800 0.3748 0.6960 1.0
N N54 2 0.1044 0.2477 0.8070 1.0
N N55 2 0.4877 0.8182 0.2829 1.0
O O56 2 0.1958 0.3347 0.6431 1.0
O O57 2 0.2675 0.7150 0.1353 1.0
]
|
[0.257,0.259,0.193,0.287,0.29,0.221,0.268,0.284,0.187,0.531,0.525,0.193,0.232,0.23,0.279,0.261,0.334,0.57,0.177,0.251,1.0,0.96,0.495,0.458,0.442,0.403,0.386,0.37,0.329,0.283,0.278,0.245,0.226,0.198,0.196,0.164,0.156,0.141,0.134,0.131]
|
COD
|
2225741
|
C4H12Cl4NaO2RuS2
|
data_[Na4H48Ru4C16S8Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [11.9042]
_cell_length_b [8.0692]
_cell_length_c [13.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH12RuC4S2(Cl2O)2]
_chemical_formula_sum '[Na4 H48 Ru4 C16 S8 Cl16 O8]'
_cell_volume [1309.9270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3568 0.0030 0.5152 1.0
H H1 4 0.0138 0.6718 0.2390 1.0
H H2 4 0.0354 0.6040 0.5956 1.0
H H3 4 0.0868 0.5048 0.2539 1.0
H H4 4 0.1455 0.6794 0.2841 1.0
H H5 4 0.1458 0.6066 0.5420 1.0
H H6 4 0.1588 0.5832 0.6583 1.0
H H7 4 0.2648 0.1798 0.8558 1.0
H H8 4 0.3050 0.2387 0.2608 1.0
H H9 4 0.3125 0.0649 0.7765 1.0
H H10 4 0.3776 0.6888 0.6958 1.0
H H11 4 0.4648 0.5506 0.7441 1.0
H H12 4 0.4837 0.7407 0.7751 1.0
Ru Ru13 2 0.0000 0.0000 0.5000 1.0
Ru Ru14 2 0.5000 0.0000 0.0000 1.0
C C15 4 0.0887 0.6226 0.2370 1.0
C C16 4 0.1151 0.6381 0.6015 1.0
C C17 4 0.3198 0.1726 0.8096 1.0
C C18 4 0.4574 0.6654 0.7208 1.0
S S19 4 0.1248 0.6442 0.1172 1.0
S S20 4 0.4594 0.1942 0.8742 1.0
Cl Cl21 4 0.0712 0.2366 0.5853 1.0
Cl Cl22 4 0.1450 0.0179 0.4000 1.0
Cl Cl23 4 0.3560 0.6794 0.4275 1.0
Cl Cl24 4 0.3632 0.1464 0.0731 1.0
O O25 4 0.2470 0.5998 0.1251 1.0
O O26 4 0.4718 0.1282 0.4051 1.0
]
|
[0.144,0.343,0.437,0.17,0.285,0.682,0.544,0.585,0.464,0.245,0.794,0.544,0.447,0.17,0.514,0.412,0.358,0.522,0.379,0.667,1.0,0.836,0.832,0.768,0.741,0.741,0.734,0.678,0.639,0.631,0.614,0.577,0.541,0.528,0.522,0.512,0.502,0.484,0.464,0.46]
|
COD
|
2240275
|
C7H7N3S2
|
data_[H28C28S8N12]
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 [7.2495]
_cell_length_b [9.3759]
_cell_length_c [14.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7S2N3]
_chemical_formula_sum '[H28 C28 S8 N12]'
_cell_volume [921.2627]
_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 0.1047 0.0754 0.0891 1.0
H H1 4 0.1308 0.0501 0.3236 1.0
H H2 4 0.2128 0.0983 0.1975 1.0
H H3 4 0.2431 0.5270 0.9776 1.0
H H4 4 0.2611 0.6640 0.2497 1.0
H H5 4 0.3649 0.7434 0.0284 1.0
H H6 4 0.3821 0.5975 0.4146 1.0
C C7 4 0.1069 0.5889 0.6639 1.0
C C8 4 0.1801 0.5422 0.8406 1.0
C C9 4 0.1842 0.6347 0.7688 1.0
C C10 4 0.2585 0.7285 0.2966 1.0
C C11 4 0.3151 0.1028 0.6758 1.0
C C12 4 0.3202 0.7168 0.9626 1.0
C C13 4 0.3291 0.6883 0.3949 1.0
S S14 4 0.0238 0.2028 0.9262 1.0
S S15 4 0.3514 0.1663 0.7837 1.0
N N16 4 0.1460 0.0436 0.1484 1.0
N N17 4 0.2471 0.5856 0.9341 1.0
N N18 4 0.2880 0.0569 0.5994 1.0
]
|
[0.297,0.223,0.3,0.403,0.327,0.273,0.27,0.521,0.372,0.287,0.506,0.248,0.603,0.35,0.397,0.596,0.458,0.554,0.529,0.594,1.0,0.561,0.364,0.363,0.339,0.308,0.249,0.241,0.239,0.225,0.205,0.204,0.176,0.169,0.156,0.149,0.144,0.134,0.131,0.13]
|
COD
|
2231220
|
C36H34N2O7
|
data_[H272C288N16O56]
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 [18.0370]
_cell_length_b [17.2010]
_cell_length_c [23.2689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H34C36N2O7]
_chemical_formula_sum '[H272 C288 N16 O56]'
_cell_volume [6343.6681]
_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 0.0079 0.5649 0.1444 1.0
H H1 4 0.0102 0.2333 0.0340 1.0
H H2 4 0.0173 0.1431 0.0285 1.0
H H3 4 0.0200 0.6225 0.8609 1.0
H H4 4 0.0323 0.1082 0.2547 1.0
H H5 4 0.0382 0.5574 0.7825 1.0
H H6 4 0.0509 0.2385 0.2278 1.0
H H7 4 0.0525 0.0188 0.1149 1.0
H H8 4 0.0560 0.5240 0.6755 1.0
H H9 4 0.0635 0.1741 0.8910 1.0
H H10 4 0.0672 0.1843 0.0965 1.0
H H11 4 0.0699 0.5477 0.0778 1.0
H H12 4 0.0770 0.1332 0.3288 1.0
H H13 4 0.0774 0.6847 0.7197 1.0
H H14 4 0.1027 0.6129 0.5983 1.0
H H15 4 0.1173 0.5177 0.3630 1.0
H H16 4 0.1216 0.0874 0.5199 1.0
H H17 4 0.1266 0.1567 0.6075 1.0
H H18 4 0.1291 0.6339 0.9658 1.0
H H19 4 0.1371 0.1946 0.2683 1.0
H H20 4 0.1512 0.1699 0.7355 1.0
H H21 4 0.1543 0.5534 0.2839 1.0
H H22 4 0.1563 0.6405 0.0721 1.0
H H23 4 0.1568 0.1500 0.9998 1.0
H H24 4 0.1662 0.5472 0.6391 1.0
H H25 4 0.1670 0.5028 0.8092 1.0
H H26 4 0.1705 0.0411 0.7207 1.0
H H27 4 0.1803 0.7455 0.6302 1.0
H H28 4 0.2017 0.6748 0.8160 1.0
H H29 4 0.2061 0.6198 0.4667 1.0
H H30 4 0.2062 0.7059 0.4436 1.0
H H31 4 0.2229 0.1033 0.4877 1.0
H H32 4 0.2342 0.0192 0.0810 1.0
H H33 4 0.2711 0.6625 0.5732 1.0
H H34 4 0.2755 0.7463 0.5485 1.0
H H35 4 0.2780 0.5143 0.9147 1.0
H H36 4 0.3012 0.2326 0.3552 1.0
H H37 4 0.3025 0.6190 0.3740 1.0
H H38 4 0.3047 0.1642 0.1768 1.0
H H39 4 0.3079 0.1509 0.9079 1.0
H H40 4 0.3094 0.5508 0.2625 1.0
H H41 4 0.3221 0.0397 0.3474 1.0
H H42 4 0.3240 0.0476 0.7020 1.0
H H43 4 0.3267 0.6782 0.5393 1.0
H H44 4 0.3353 0.1816 0.5480 1.0
H H45 4 0.3449 0.6757 0.2522 1.0
H H46 4 0.3463 0.0043 0.1848 1.0
H H47 4 0.3471 0.2478 0.6384 1.0
H H48 4 0.3609 0.6338 0.9969 1.0
H H49 4 0.3642 0.6966 0.7177 1.0
H H50 4 0.3698 0.6613 0.8636 1.0
H H51 4 0.3771 0.0204 0.6313 1.0
H H52 4 0.3847 0.1321 0.0270 1.0
H H53 4 0.3849 0.1049 0.3899 1.0
H H54 4 0.3907 0.0521 0.9056 1.0
H H55 4 0.4205 0.6078 0.4760 1.0
H H56 4 0.4213 0.1811 0.2772 1.0
H H57 4 0.4345 0.5286 0.8754 1.0
H H58 4 0.4382 0.6350 0.6681 1.0
H H59 4 0.4395 0.0153 0.3185 1.0
H H60 4 0.4475 0.6652 0.1055 1.0
H H61 4 0.4496 0.7360 0.7680 1.0
H H62 4 0.4578 0.0623 0.8429 1.0
H H63 4 0.4708 0.6070 0.7406 1.0
H H64 4 0.4767 0.0538 0.2105 1.0
H H65 4 0.4868 0.6747 0.9658 1.0
H H66 4 0.4899 0.2110 0.9775 1.0
H H67 4 0.4959 0.1163 0.1310 1.0
C C68 4 0.0159 0.1845 0.0557 1.0
C C69 4 0.0432 0.6028 0.1422 1.0
C C70 4 0.0432 0.1516 0.2843 1.0
C C71 4 0.0493 0.5318 0.6320 1.0
C C72 4 0.0570 0.6732 0.4321 1.0
C C73 4 0.0602 0.6708 0.1787 1.0
C C74 4 0.0721 0.6005 0.8717 1.0
C C75 4 0.0802 0.5930 0.1023 1.0
C C76 4 0.0827 0.5617 0.8248 1.0
C C77 4 0.0870 0.1215 0.8982 1.0
C C78 4 0.0878 0.2149 0.2697 1.0
C C79 4 0.0933 0.0422 0.9697 1.0
C C80 4 0.1107 0.7291 0.1739 1.0
C C81 4 0.1114 0.0975 0.8473 1.0
C C82 4 0.1220 0.1533 0.8084 1.0
C C83 4 0.1225 0.5814 0.6375 1.0
C C84 4 0.1239 0.0204 0.8375 1.0
C C85 4 0.1263 0.6989 0.7143 1.0
C C86 4 0.1312 0.6484 0.0985 1.0
C C87 4 0.1373 0.6074 0.9344 1.0
C C88 4 0.1442 0.1321 0.7611 1.0
C C89 4 0.1460 0.7166 0.1337 1.0
C C90 4 0.1461 0.5013 0.2900 1.0
C C91 4 0.1539 0.1066 0.9715 1.0
C C92 4 0.1558 0.0553 0.7525 1.0
C C93 4 0.1593 0.5294 0.8407 1.0
C C94 4 0.1664 0.1212 0.5432 1.0
C C95 4 0.1692 0.1617 0.5960 1.0
C C96 4 0.2051 0.6741 0.4776 1.0
C C97 4 0.2105 0.6954 0.7804 1.0
C C98 4 0.2144 0.5751 0.9505 1.0
C C99 4 0.2259 0.5362 0.9040 1.0
C C100 4 0.2272 0.1294 0.5242 1.0
C C101 4 0.2363 0.6310 0.7475 1.0
C C102 4 0.2377 0.2096 0.6306 1.0
C C103 4 0.2600 0.1233 0.2390 1.0
C C104 4 0.2753 0.6917 0.5397 1.0
C C105 4 0.2868 0.0392 0.0909 1.0
C C106 4 0.2896 0.1861 0.2087 1.0
C C107 4 0.2932 0.1762 0.5600 1.0
C C108 4 0.2980 0.0775 0.0439 1.0
C C109 4 0.3004 0.2166 0.6140 1.0
C C110 4 0.3251 0.7304 0.3595 1.0
C C111 4 0.3302 0.5618 0.2337 1.0
C C112 4 0.3328 0.2263 0.8523 1.0
C C113 4 0.3376 0.1566 0.8847 1.0
C C114 4 0.3390 0.5031 0.1979 1.0
C C115 4 0.3392 0.6607 0.3923 1.0
C C116 4 0.3514 0.6362 0.2277 1.0
C C117 4 0.3540 0.0303 0.1530 1.0
C C118 4 0.3592 0.5942 0.0266 1.0
C C119 4 0.3674 0.0732 0.3510 1.0
C C120 4 0.3686 0.1924 0.2781 1.0
C C121 4 0.3705 0.5197 0.1553 1.0
C C122 4 0.3744 0.2350 0.8158 1.0
C C123 4 0.3766 0.1065 0.0587 1.0
C C124 4 0.3797 0.7080 0.8863 1.0
C C125 4 0.3830 0.6531 0.1851 1.0
C C126 4 0.3854 0.0974 0.8822 1.0
C C127 4 0.3925 0.5945 0.1480 1.0
C C128 4 0.4097 0.6545 0.4533 1.0
C C129 4 0.4181 0.5256 0.0346 1.0
C C130 4 0.4182 0.7154 0.7240 1.0
C C131 4 0.4199 0.1723 0.8116 1.0
C C132 4 0.4229 0.6131 0.0996 1.0
C C133 4 0.4262 0.1036 0.8453 1.0
C C134 4 0.4318 0.0594 0.1684 1.0
C C135 4 0.4414 0.0222 0.3605 1.0
C C136 4 0.4430 0.0970 0.1210 1.0
C C137 4 0.4495 0.7160 0.9475 1.0
C C138 4 0.4638 0.7159 0.4810 1.0
C C139 4 0.4664 0.6514 0.7135 1.0
N N140 4 0.0340 0.0644 0.9095 1.0
N N141 4 0.1593 0.6322 0.6940 1.0
N N142 4 0.3345 0.1239 0.2947 1.0
N N143 4 0.4764 0.5520 0.0937 1.0
O O144 4 0.0343 0.6839 0.2241 1.0
O O145 4 0.0541 0.6467 0.3826 1.0
O O146 4 0.0942 0.5085 0.5060 1.0
O O147 4 0.1122 0.2291 0.8213 1.0
O O148 4 0.1294 0.6909 0.4835 1.0
O O149 4 0.1966 0.0847 0.2218 1.0
O O150 4 0.2343 0.0867 0.9798 1.0
O O151 4 0.2366 0.2488 0.6831 1.0
O O152 4 0.2555 0.7336 0.2980 1.0
O O153 4 0.2762 0.5813 0.0152 1.0
O O154 4 0.2984 0.5919 0.7609 1.0
O O155 4 0.4066 0.7260 0.1768 1.0
O O156 4 0.4165 0.0308 0.5026 1.0
O O157 4 0.4516 0.1818 0.7691 1.0
]
|
[0.238,0.214,0.309,0.252,0.218,0.301,0.301,0.304,0.335,0.237,0.548,0.229,0.392,0.41,0.096,0.389,0.231,0.149,0.284,0.244,1.0,0.687,0.648,0.588,0.578,0.556,0.394,0.367,0.291,0.291,0.265,0.254,0.252,0.218,0.218,0.216,0.213,0.208,0.205,0.199]
|
COD
|
2243238
|
C23H29NO6
|
data_[H232C184N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8854]
_cell_length_b [25.2446]
_cell_length_c [17.0927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C23NO6]
_chemical_formula_sum '[H232 C184 N8 O48]'
_cell_volume [4148.4248]
_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 0.0034 0.7490 0.5821 1.0
H H1 4 0.0141 0.6794 0.6815 1.0
H H2 4 0.0143 0.7474 0.3534 1.0
H H3 4 0.0501 0.6228 0.1781 1.0
H H4 4 0.0553 0.0068 0.9013 1.0
H H5 4 0.0869 0.6719 0.4763 1.0
H H6 4 0.0922 0.7451 0.2941 1.0
H H7 4 0.1231 0.1200 0.5549 1.0
H H8 4 0.1259 0.0050 0.0824 1.0
H H9 4 0.1335 0.5993 0.8235 1.0
H H10 4 0.1360 0.6505 0.0753 1.0
H H11 4 0.1384 0.6405 0.8961 1.0
H H12 4 0.1431 0.2356 0.3200 1.0
H H13 4 0.1511 0.1568 0.4886 1.0
H H14 4 0.1580 0.5110 0.8218 1.0
H H15 4 0.1721 0.0661 0.2425 1.0
H H16 4 0.1881 0.0027 0.5604 1.0
H H17 4 0.1893 0.0063 0.8046 1.0
H H18 4 0.2013 0.7437 0.9984 1.0
H H19 4 0.2171 0.5438 0.5791 1.0
H H20 4 0.2220 0.6377 0.4961 1.0
H H21 4 0.2318 0.5881 0.9266 1.0
H H22 4 0.2346 0.1182 0.0214 1.0
H H23 4 0.2382 0.0889 0.7247 1.0
H H24 4 0.2424 0.6459 0.3357 1.0
H H25 4 0.2483 0.5183 0.6723 1.0
H H26 4 0.2519 0.2250 0.7112 1.0
H H27 4 0.2535 0.6455 0.1763 1.0
H H28 4 0.2599 0.1561 0.5920 1.0
H H29 4 0.2794 0.0049 0.9102 1.0
H H30 4 0.2948 0.7297 0.9517 1.0
H H31 4 0.2951 0.6421 0.0982 1.0
H H32 4 0.3141 0.7026 0.3458 1.0
H H33 4 0.3305 0.2350 0.4477 1.0
H H34 4 0.3424 0.0783 0.1587 1.0
H H35 4 0.3459 0.7263 0.5279 1.0
H H36 4 0.3585 0.7426 0.2257 1.0
H H37 4 0.3674 0.0059 0.7621 1.0
H H38 4 0.3685 0.1256 0.7847 1.0
H H39 4 0.3726 0.6623 0.4276 1.0
H H40 4 0.3880 0.7066 0.8541 1.0
H H41 4 0.4122 0.1065 0.9621 1.0
H H42 4 0.4208 0.5258 0.1263 1.0
H H43 4 0.4217 0.7076 0.6985 1.0
H H44 4 0.4247 0.0658 0.6032 1.0
H H45 4 0.4276 0.5161 0.0356 1.0
H H46 4 0.4280 0.2227 0.4031 1.0
H H47 4 0.4332 0.1852 0.4801 1.0
H H48 4 0.4341 0.5597 0.9034 1.0
H H49 4 0.4344 0.5494 0.8111 1.0
H H50 4 0.4556 0.1037 0.1349 1.0
H H51 4 0.4652 0.5999 0.5639 1.0
H H52 4 0.4692 0.2243 0.6435 1.0
H H53 4 0.4734 0.5084 0.3628 1.0
H H54 4 0.4756 0.6649 0.8298 1.0
H H55 4 0.4929 0.5396 0.6853 1.0
H H56 4 0.4952 0.0916 0.2359 1.0
H H57 4 0.4997 0.0526 0.9849 1.0
C C58 4 0.0183 0.5221 0.8689 1.0
C C59 4 0.0259 0.1516 0.8654 1.0
C C60 4 0.0329 0.5860 0.1666 1.0
C C61 4 0.0415 0.1829 0.2289 1.0
C C62 4 0.0442 0.1313 0.2065 1.0
C C63 4 0.0493 0.6143 0.3829 1.0
C C64 4 0.0612 0.7235 0.3299 1.0
C C65 4 0.0646 0.0604 0.3152 1.0
C C66 4 0.0658 0.2303 0.9670 1.0
C C67 4 0.0745 0.5652 0.6197 1.0
C C68 4 0.0801 0.5034 0.1141 1.0
C C69 4 0.0909 0.0064 0.3334 1.0
C C70 4 0.0938 0.6178 0.6394 1.0
C C71 4 0.1030 0.1794 0.9555 1.0
C C72 4 0.1048 0.5574 0.1315 1.0
C C73 4 0.1218 0.1172 0.8458 1.0
C C74 4 0.1297 0.2460 0.5507 1.0
C C75 4 0.1351 0.0646 0.8658 1.0
C C76 4 0.1397 0.6554 0.4486 1.0
C C77 4 0.1404 0.0918 0.2739 1.0
C C78 4 0.1426 0.6029 0.8830 1.0
C C79 4 0.1612 0.1540 0.5485 1.0
C C80 4 0.1752 0.5273 0.6128 1.0
C C81 4 0.1893 0.6991 0.4079 1.0
C C82 4 0.1985 0.1399 0.8042 1.0
C C83 4 0.2075 0.1529 0.0286 1.0
C C84 4 0.2237 0.6332 0.1157 1.0
C C85 4 0.2307 0.6418 0.6665 1.0
C C86 4 0.2319 0.2278 0.1239 1.0
C C87 4 0.2385 0.0287 0.8580 1.0
C C88 4 0.2608 0.1729 0.3609 1.0
C C89 4 0.2646 0.7419 0.4778 1.0
C C90 4 0.2685 0.1209 0.3432 1.0
C C91 4 0.2721 0.1768 0.1116 1.0
C C92 4 0.2886 0.6753 0.3764 1.0
C C93 4 0.2924 0.1041 0.7847 1.0
C C94 4 0.3561 0.0587 0.8516 1.0
C C95 4 0.3690 0.7184 0.7299 1.0
C C96 4 0.3728 0.2069 0.4288 1.0
C C97 4 0.4026 0.0928 0.3877 1.0
C C98 4 0.4207 0.1030 0.1784 1.0
C C99 4 0.4329 0.0205 0.8199 1.0
C C100 4 0.4478 0.7021 0.8260 1.0
C C101 4 0.4601 0.0815 0.9418 1.0
C C102 4 0.4792 0.5119 0.1008 1.0
C C103 4 0.4883 0.5458 0.8756 1.0
N N104 4 0.0486 0.0413 0.8934 1.0
N N105 4 0.1386 0.2009 0.3105 1.0
O O106 4 0.0320 0.5752 0.8874 1.0
O O107 4 0.0532 0.5679 0.4070 1.0
O O108 4 0.0872 0.1965 0.5633 1.0
O O109 4 0.1520 0.0250 0.5806 1.0
O O110 4 0.1846 0.1873 0.7822 1.0
O O111 4 0.2041 0.5772 0.1115 1.0
O O112 4 0.2326 0.6936 0.6884 1.0
O O113 4 0.2974 0.2490 0.2066 1.0
O O114 4 0.3335 0.6197 0.6716 1.0
O O115 4 0.3756 0.1546 0.1864 1.0
O O116 4 0.3904 0.0409 0.3639 1.0
O O117 4 0.4854 0.6117 0.0614 1.0
]
|
[0.156,0.221,0.203,0.211,0.28,0.422,0.219,0.299,0.221,0.244,0.372,0.198,0.446,0.255,0.269,0.787,0.242,0.258,0.284,0.228,1.0,0.535,0.43,0.352,0.349,0.285,0.239,0.207,0.176,0.165,0.158,0.154,0.147,0.141,0.13,0.128,0.121,0.118,0.117,0.116]
|
COD
|
2014375
|
C8H41I3N8O11P2Pt2
|
data_[P8H164Pt8C32I12N32O44]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7580]
_cell_length_b [16.4780]
_cell_length_c [18.7729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H41Pt2C8I3N8O11]
_chemical_formula_sum '[P8 H164 Pt8 C32 I12 N32 O44]'
_cell_volume [2868.7169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1151 0.6772 0.9957 1.0
P P1 4 0.2339 0.0683 0.5019 1.0
H H2 4 0.0239 0.0560 0.9071 1.0
H H3 4 0.0294 0.6290 0.1641 1.0
H H4 4 0.0339 0.6940 0.5893 1.0
H H5 4 0.0587 0.0764 0.7976 1.0
H H6 4 0.0669 0.5131 0.7411 1.0
H H7 4 0.0681 0.5740 0.9256 1.0
H H8 4 0.0849 0.1850 0.9059 1.0
H H9 4 0.0973 0.6451 0.4663 1.0
H H10 4 0.1158 0.6292 0.8349 1.0
H H11 4 0.1262 0.1648 0.4961 1.0
H H12 4 0.1290 0.6015 0.3391 1.0
H H13 4 0.1408 0.5777 0.6639 1.0
H H14 4 0.1463 0.6515 0.1610 1.0
H H15 4 0.1574 0.1872 0.1080 1.0
H H16 4 0.1731 0.5923 0.5396 1.0
H H17 4 0.1876 0.5372 0.2564 1.0
H H18 4 0.1950 0.1578 0.6746 1.0
H H19 4 0.2004 0.0738 0.1836 1.0
H H20 4 0.2169 0.0505 0.1091 1.0
H H21 4 0.2207 0.7213 0.4018 1.0
H H22 4 0.2302 0.6060 0.8297 1.0
H H23 4 0.2487 0.5206 0.0786 1.0
H H24 4 0.2795 0.1764 0.1068 1.0
H H25 4 0.2920 0.0990 0.8047 1.0
H H26 4 0.2963 0.5857 0.4063 1.0
H H27 4 0.3139 0.1384 0.6724 1.0
H H28 4 0.3160 0.5975 0.2920 1.0
H H29 4 0.3413 0.7142 0.3987 1.0
H H30 4 0.3494 0.0431 0.7653 1.0
H H31 4 0.3730 0.0160 0.4158 1.0
H H32 4 0.4008 0.7264 0.5907 1.0
H H33 4 0.4100 0.2389 0.5019 1.0
H H34 4 0.4171 0.0060 0.2545 1.0
H H35 4 0.4332 0.6073 0.6527 1.0
H H36 4 0.4379 0.6228 0.1556 1.0
H H37 4 0.4418 0.1026 0.3448 1.0
H H38 4 0.4422 0.5301 0.9028 1.0
H H39 4 0.4592 0.1645 0.4918 1.0
H H40 4 0.4650 0.0655 0.2116 1.0
H H41 4 0.4659 0.5904 0.5844 1.0
H H42 4 0.4785 0.2180 0.9121 1.0
Pt Pt43 4 0.1285 0.7385 0.7461 1.0
Pt Pt44 4 0.3781 0.2320 0.2587 1.0
C C45 4 0.0385 0.5690 0.7220 1.0
C C46 4 0.0451 0.5888 0.6456 1.0
C C47 4 0.2194 0.5930 0.2742 1.0
C C48 4 0.2208 0.6153 0.3527 1.0
C C49 4 0.2564 0.0835 0.1624 1.0
C C50 4 0.3513 0.0978 0.7850 1.0
C C51 4 0.4100 0.0612 0.2342 1.0
C C52 4 0.4972 0.6205 0.6381 1.0
I I53 4 0.1137 0.2283 0.2737 1.0
I I54 4 0.3567 0.0910 0.0055 1.0
I I55 4 0.3707 0.7154 0.7622 1.0
N N56 4 0.0100 0.6767 0.6240 1.0
N N57 4 0.1201 0.6483 0.1970 1.0
N N58 4 0.1397 0.6253 0.7978 1.0
N N59 4 0.2468 0.7036 0.3684 1.0
N N60 4 0.2490 0.1693 0.1401 1.0
N N61 4 0.2916 0.1555 0.7080 1.0
N N62 4 0.4654 0.1199 0.3099 1.0
N N63 4 0.4920 0.7084 0.6214 1.0
O O64 4 0.0046 0.2164 0.5066 1.0
O O65 4 0.0398 0.6208 0.9097 1.0
O O66 4 0.0988 0.6022 0.4890 1.0
O O67 4 0.0998 0.0303 0.4169 1.0
O O68 4 0.2004 0.7423 0.9898 1.0
O O69 4 0.2063 0.1598 0.5091 1.0
O O70 4 0.2093 0.6235 0.0800 1.0
O O71 4 0.2660 0.0282 0.5876 1.0
O O72 4 0.3629 0.0655 0.5034 1.0
O O73 4 0.3638 0.5072 0.8738 1.0
O O74 4 0.4695 0.2135 0.5014 1.0
]
|
[0.338,0.239,0.216,0.322,0.702,0.404,0.417,0.318,0.366,0.398,0.539,0.591,0.293,0.751,0.589,0.324,0.275,0.637,0.167,0.535,1.0,0.86,0.659,0.545,0.521,0.485,0.481,0.475,0.459,0.435,0.395,0.383,0.368,0.36,0.359,0.344,0.331,0.31,0.309,0.307]
|
COD
|
2238241
|
C26H20CuN6O2
|
data_[Cu4H80C104N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2880]
_cell_length_b [13.3490]
_cell_length_c [14.2440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH20C26(N3O)2]
_chemical_formula_sum '[Cu4 H80 C104 N24 O8]'
_cell_volume [2144.4764]
_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 0.2500 0.2500 0.0000 1.0
H H1 8 0.0424 0.4789 0.6719 1.0
H H2 8 0.0556 0.4059 0.0560 1.0
H H3 8 0.0759 0.3325 0.3518 1.0
H H4 8 0.0988 0.0242 0.1923 1.0
H H5 8 0.0988 0.0896 0.8143 1.0
H H6 8 0.1015 0.0810 0.4451 1.0
H H7 8 0.1244 0.3789 0.8161 1.0
H H8 8 0.1296 0.2705 0.6751 1.0
H H9 8 0.1648 0.2362 0.2653 1.0
H H10 8 0.1921 0.4257 0.4942 1.0
C C11 8 0.0362 0.1874 0.9844 1.0
C C12 8 0.0947 0.1784 0.5531 1.0
C C13 8 0.1181 0.4989 0.1774 1.0
C C14 8 0.1267 0.4301 0.1080 1.0
C C15 8 0.1487 0.1189 0.5037 1.0
C C16 8 0.1598 0.3305 0.3754 1.0
C C17 8 0.1656 0.2311 0.6398 1.0
C C18 8 0.1718 0.0013 0.2428 1.0
C C19 8 0.1730 0.0672 0.8163 1.0
C C20 8 0.2047 0.3933 0.8286 1.0
C C21 8 0.2124 0.2730 0.3246 1.0
C C22 8 0.2204 0.4642 0.7557 1.0
C C23 8 0.2287 0.3851 0.4602 1.0
N N24 8 0.1000 0.1365 0.0688 1.0
N N25 8 0.2190 0.1525 0.0937 1.0
N N26 8 0.2297 0.3961 0.1105 1.0
O O27 8 0.0781 0.2435 0.9336 1.0
]
|
[0.455,0.229,0.311,0.621,0.407,0.686,0.508,0.987,0.15,0.658,0.575,0.52,0.687,0.566,0.794,0.664,0.644,0.334,0.229,0.555,1.0,0.585,0.442,0.415,0.348,0.274,0.245,0.235,0.175,0.17,0.152,0.137,0.136,0.133,0.13,0.123,0.117,0.116,0.114,0.114]
|
COD
|
2202659
|
C12H13N5O6
|
data_[H52C48N20O24]
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 [11.2820]
_cell_length_b [13.0330]
_cell_length_c [10.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12N5O6]
_chemical_formula_sum '[H52 C48 N20 O24]'
_cell_volume [1477.7907]
_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 0.0249 0.1411 0.3915 1.0
H H1 4 0.0556 0.0977 0.5366 1.0
H H2 4 0.0967 0.2266 0.0408 1.0
H H3 4 0.1086 0.6654 0.5673 1.0
H H4 4 0.1347 0.5123 0.8906 1.0
H H5 4 0.1810 0.2401 0.9322 1.0
H H6 4 0.2058 0.0788 0.3380 1.0
H H7 4 0.2293 0.1848 0.6965 1.0
H H8 4 0.2531 0.5038 0.0992 1.0
H H9 4 0.3012 0.2277 0.1375 1.0
H H10 4 0.3159 0.0596 0.9582 1.0
H H11 4 0.3386 0.5146 0.9914 1.0
H H12 4 0.4631 0.0202 0.1343 1.0
C C13 4 0.0898 0.1273 0.4631 1.0
C C14 4 0.1530 0.2272 0.5077 1.0
C C15 4 0.1763 0.0515 0.4158 1.0
C C16 4 0.1804 0.6292 0.5798 1.0
C C17 4 0.2003 0.5494 0.4984 1.0
C C18 4 0.2587 0.2083 0.6167 1.0
C C19 4 0.2713 0.6540 0.6808 1.0
C C20 4 0.2819 0.0306 0.5255 1.0
C C21 4 0.3048 0.0062 0.0158 1.0
C C22 4 0.3451 0.1291 0.5750 1.0
C C23 4 0.3783 0.6002 0.7026 1.0
C C24 4 0.3931 0.5184 0.6198 1.0
N N25 4 0.1044 0.5230 0.3894 1.0
N N26 4 0.2501 0.7405 0.7655 1.0
N N27 4 0.4121 0.1747 0.4668 1.0
N N28 4 0.4332 0.1048 0.6931 1.0
N N29 4 0.4620 0.6269 0.8172 1.0
O O30 4 0.1867 0.7144 0.8529 0.43
O O31 4 0.2996 0.6817 0.2637 0.43
O O32 4 0.0100 0.5697 0.3805 1.0
O O33 4 0.1233 0.0449 0.8138 1.0
O O34 4 0.1590 0.7309 0.2827 0.57
O O35 4 0.3347 0.7008 0.2918 0.57
O O36 4 0.4295 0.2332 0.9673 1.0
O O37 4 0.4484 0.1160 0.3893 1.0
]
|
[0.288,0.203,0.207,0.335,0.194,0.276,0.343,0.321,0.388,0.364,0.333,0.248,0.435,0.248,0.482,0.363,0.447,0.268,0.54,0.487,1.0,0.887,0.5,0.442,0.368,0.297,0.281,0.266,0.229,0.22,0.217,0.213,0.208,0.194,0.19,0.177,0.165,0.152,0.148,0.146]
|
COD
|
2208932
|
C7H7NS5
|
data_[H28C28S20N4]
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 [5.0793]
_cell_length_b [15.7214]
_cell_length_c [13.9016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7S5N]
_chemical_formula_sum '[H28 C28 S20 N4]'
_cell_volume [1107.1329]
_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 0.0636 0.6073 0.7471 1.0
H H1 4 0.1794 0.5593 0.8425 1.0
H H2 4 0.1806 0.6376 0.5110 1.0
H H3 4 0.2157 0.7436 0.3984 1.0
H H4 4 0.3103 0.5940 0.4218 1.0
H H5 4 0.3759 0.5977 0.7687 1.0
H H6 4 0.4340 0.7360 0.9840 1.0
C C7 4 0.1512 0.6251 0.1056 1.0
C C8 4 0.2047 0.5701 0.7743 1.0
C C9 4 0.3406 0.6360 0.4744 1.0
C C10 4 0.3841 0.7236 0.4311 1.0
C C11 4 0.4335 0.1088 0.9612 1.0
C C12 4 0.4522 0.0856 0.2717 1.0
C C13 4 0.4799 0.6654 0.2522 1.0
S S14 4 0.0843 0.1241 0.4825 1.0
S S15 4 0.1960 0.0291 0.2097 1.0
S S16 4 0.2173 0.7103 0.1809 1.0
S S17 4 0.3627 0.2256 0.1548 1.0
S S18 4 0.3646 0.5403 0.1302 1.0
N N19 4 0.2576 0.0900 0.9110 1.0
]
|
[0.319,0.277,0.3,0.286,0.53,0.232,0.381,0.438,0.589,0.312,0.661,0.73,0.468,0.827,0.248,0.383,0.319,0.718,0.643,0.593,1.0,0.833,0.576,0.535,0.513,0.499,0.486,0.435,0.422,0.406,0.337,0.289,0.285,0.279,0.266,0.266,0.264,0.256,0.233,0.233]
|
COD
|
2233232
|
C4H4N2O2
|
data_[H16C16N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.4740]
_cell_length_b [11.6760]
_cell_length_c [3.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H2C2NO]
_chemical_formula_sum '[H16 C16 N8 O8]'
_cell_volume [449.3097]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0158 0.6209 0.3456 1.0
H H1 4 0.0610 0.8156 0.4853 1.0
H H2 4 0.1149 0.0774 0.7660 1.0
H H3 4 0.2257 0.7003 0.9940 1.0
C C4 4 0.0113 0.2128 0.8693 1.0
C C5 4 0.1518 0.3311 0.6250 1.0
C C6 4 0.1970 0.2222 0.5977 1.0
C C7 4 0.2090 0.4429 0.5153 1.0
N N8 4 0.0342 0.3228 0.7956 1.0
N N9 4 0.1085 0.1507 0.7501 1.0
O O10 4 0.1453 0.5310 0.5736 1.0
O O11 4 0.1809 0.9368 0.8734 1.0
]
|
[0.558,0.126,0.298,0.56,0.567,0.753,0.586,0.487,0.296,0.801,0.58,0.977,0.629,0.896,0.403,0.471,0.833,0.614,0.418,0.983,1.0,0.7,0.411,0.375,0.365,0.363,0.331,0.28,0.18,0.178,0.166,0.16,0.149,0.146,0.108,0.105,0.097,0.071,0.064,0.064]
|
COD
|
2239939
|
C14H30Cl2CrF6N4P
|
data_[Cr4P4H120C56N16Cl8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6801]
_cell_length_b [12.4370]
_cell_length_c [12.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrPH30C14N4(ClF3)2]
_chemical_formula_sum '[Cr4 P4 H120 C56 N16 Cl8 F24]'
_cell_volume [2061.1483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.3211 0.5698 0.2170 1.0
P P1 4 0.1231 0.1006 0.1837 1.0
H H2 4 0.0419 0.6316 0.1183 1.0
H H3 4 0.0425 0.6968 0.0074 1.0
H H4 4 0.0713 0.0087 0.6777 1.0
H H5 4 0.0838 0.5211 0.9807 1.0
H H6 4 0.1056 0.1251 0.6454 1.0
H H7 4 0.1057 0.6291 0.2834 1.0
H H8 4 0.1151 0.6992 0.6573 1.0
H H9 4 0.1286 0.0684 0.8463 1.0
H H10 4 0.1478 0.7298 0.3600 1.0
H H11 4 0.1793 0.5943 0.9786 1.0
H H12 4 0.1910 0.5656 0.4558 1.0
H H13 4 0.1920 0.1377 0.5144 1.0
H H14 4 0.1966 0.7267 0.5863 1.0
H H15 4 0.2038 0.1515 0.8080 1.0
H H16 4 0.2407 0.6411 0.7883 1.0
H H17 4 0.2768 0.0540 0.4980 1.0
H H18 4 0.2891 0.1927 0.6856 1.0
H H19 4 0.2892 0.6311 0.4444 1.0
H H20 4 0.3021 0.0911 0.9862 1.0
H H21 4 0.3262 0.7180 0.8548 1.0
H H22 4 0.3294 0.6811 0.7318 1.0
H H23 4 0.3353 0.2078 0.8496 1.0
H H24 4 0.3549 0.2051 0.5931 1.0
H H25 4 0.3901 0.0131 0.9679 1.0
H H26 4 0.4309 0.1945 0.9474 1.0
H H27 4 0.4447 0.0347 0.5560 1.0
H H28 4 0.4766 0.5048 0.8334 1.0
H H29 4 0.4825 0.1965 0.7816 1.0
H H30 4 0.4884 0.6269 0.8748 1.0
H H31 4 0.4940 0.5810 0.6629 1.0
C C32 4 0.0858 0.6599 0.0706 1.0
C C33 4 0.1300 0.0559 0.6802 1.0
C C34 4 0.1360 0.5661 0.0269 1.0
C C35 4 0.1559 0.7420 0.1358 1.0
C C36 4 0.1674 0.6667 0.3209 1.0
C C37 4 0.1794 0.0763 0.8005 1.0
C C38 4 0.2305 0.5917 0.4026 1.0
C C39 4 0.2446 0.0887 0.5536 1.0
C C40 4 0.2856 0.7011 0.7819 1.0
C C41 4 0.3218 0.1526 0.6338 1.0
C C42 4 0.3379 0.0634 0.9302 1.0
C C43 4 0.3879 0.1567 0.8847 1.0
C C44 4 0.4513 0.1294 0.8011 1.0
C C45 4 0.4760 0.0593 0.6303 1.0
N N46 4 0.1984 0.0044 0.6138 1.0
N N47 4 0.2251 0.7026 0.2372 1.0
N N48 4 0.2651 0.0025 0.8442 1.0
N N49 4 0.3972 0.0769 0.6961 1.0
Cl Cl50 4 0.3652 0.6610 0.0725 1.0
Cl Cl51 4 0.4610 0.6299 0.3389 1.0
F F52 4 0.0182 0.0745 0.1049 1.0
F F53 4 0.0718 0.1974 0.2371 1.0
F F54 4 0.0958 0.0212 0.2740 1.0
F F55 4 0.1495 0.1810 0.0940 1.0
F F56 4 0.1746 0.0057 0.1317 1.0
F F57 4 0.2260 0.1297 0.2639 1.0
]
|
[0.147,0.182,0.469,0.174,0.34,0.309,0.208,0.144,0.466,0.322,0.387,0.195,0.573,0.158,0.402,0.631,0.199,0.513,0.182,0.162,1.0,0.784,0.697,0.607,0.539,0.538,0.43,0.423,0.406,0.39,0.382,0.378,0.333,0.321,0.314,0.311,0.297,0.294,0.293,0.292]
|
COD
|
2230858
|
C15H15F3N2O2S
|
data_[H30C30S2N4O4F6]
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 [7.2682]
_cell_length_b [9.3205]
_cell_length_c [12.4779]
_cell_angle_alpha [74.1990]
_cell_angle_beta [88.0920]
_cell_angle_gamma [69.3770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C15SN2O2F3]
_chemical_formula_sum '[H30 C30 S2 N4 O4 F6]'
_cell_volume [759.3895]
_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 0.0210 0.2960 0.1166 1.0
H H1 2 0.0450 0.2210 0.8494 1.0
H H2 2 0.0540 0.8480 0.8353 1.0
H H3 2 0.0750 0.0930 0.5462 1.0
H H4 2 0.1320 0.1560 0.2222 1.0
H H5 2 0.1390 0.7590 0.6723 1.0
H H6 2 0.1790 0.0290 0.0173 1.0
H H7 2 0.2460 0.2234 0.5902 1.0
H H8 2 0.2510 0.6160 0.7800 1.0
H H9 2 0.2920 0.3320 0.3678 1.0
H H10 2 0.3670 0.4310 0.2650 1.0
H H11 2 0.3930 0.6520 0.3721 1.0
H H12 2 0.4240 0.9410 0.6811 1.0
H H13 2 0.4430 0.2530 0.1503 1.0
H H14 2 0.4560 0.3950 0.3874 1.0
C C15 2 0.0065 0.3842 0.6456 1.0
C C16 2 0.0075 0.2226 0.1835 1.0
C C17 2 0.1193 0.4799 0.6648 1.0
C C18 2 0.1217 0.6869 0.7425 1.0
C C19 2 0.1317 0.2218 0.6351 1.0
C C20 2 0.1469 0.1252 0.8483 1.0
C C21 2 0.1797 0.8043 0.4140 1.0
C C22 2 0.1916 0.5728 0.3562 1.0
C C23 2 0.2190 0.1004 0.7480 1.0
C C24 2 0.2264 0.0111 0.9489 1.0
C C25 2 0.3400 0.4207 0.3439 1.0
C C26 2 0.3740 0.9590 0.7495 1.0
C C27 2 0.3786 0.8706 0.9491 1.0
C C28 2 0.4529 0.8441 0.8494 1.0
C C29 2 0.4567 0.7427 0.0561 1.0
S S30 2 0.3032 0.9069 0.4528 1.0
N N31 2 0.0131 0.1626 0.5770 1.0
N N32 2 0.2762 0.6783 0.3736 1.0
O O33 2 0.0206 0.5890 0.7169 1.0
O O34 2 0.2879 0.4574 0.6400 1.0
F F35 2 0.3505 0.3394 0.9419 1.0
F F36 2 0.3667 0.6350 0.0740 1.0
F F37 2 0.4295 0.7989 0.1452 1.0
]
|
[0.303,0.303,0.162,0.212,0.463,0.247,0.298,0.528,0.309,0.521,0.24,0.227,0.534,0.223,0.488,0.494,0.625,0.245,0.278,0.281,1.0,0.5,0.259,0.236,0.222,0.217,0.205,0.198,0.186,0.157,0.147,0.146,0.14,0.135,0.134,0.13,0.124,0.124,0.123,0.123]
|
COD
|
2207399
|
C14H17CuN9O3
|
data_[Cu4H56C56N36O12]
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 [Cc]
_cell_length_a [13.5526]
_cell_length_b [9.5725]
_cell_length_c [14.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CuH14C14(N3O)3]
_chemical_formula_sum '[Cu4 H56 C56 N36 O12]'
_cell_volume [1697.4939]
_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 0.0048 0.4328 0.2522 1.0
H H1 4 0.0183 0.3736 0.5395 1.0
H H2 4 0.0297 0.2979 0.6409 1.0
H H3 4 0.0746 0.0115 0.7031 1.0
H H4 4 0.1397 0.0982 0.0962 1.0
H H5 4 0.1835 0.1653 0.8254 1.0
H H6 4 0.2222 0.3689 0.5964 1.0
H H7 4 0.2380 0.3283 0.3504 1.0
H H8 4 0.2977 0.1128 0.0386 1.0
H H9 4 0.3371 0.0889 0.4966 1.0
H H10 4 0.3617 0.1968 0.8479 1.0
H H11 4 0.3690 0.1926 0.1398 1.0
H H12 4 0.3871 0.4759 0.6972 1.0
H H13 4 0.3937 0.3698 0.3237 1.0
H H14 4 0.4524 0.0807 0.4959 1.0
C C15 4 0.0305 0.3881 0.6104 1.0
C C16 4 0.1378 0.4590 0.6671 1.0
C C17 4 0.1453 0.0267 0.7109 1.0
C C18 4 0.1842 0.9593 0.6488 1.0
C C19 4 0.2106 0.1168 0.7846 1.0
C C20 4 0.2269 0.4303 0.6483 1.0
C C21 4 0.2356 0.3903 0.2995 1.0
C C22 4 0.2923 0.0212 0.1665 1.0
C C23 4 0.3176 0.1352 0.7983 1.0
C C24 4 0.3254 0.4946 0.7084 1.0
C C25 4 0.3295 0.4147 0.2836 1.0
C C26 4 0.3471 0.1009 0.1096 1.0
C C27 4 0.4139 0.0941 0.5393 1.0
C C28 4 0.4403 0.2379 0.5881 1.0
N N29 4 0.0206 0.3813 0.8138 1.0
N N30 4 0.0625 0.3453 0.3859 1.0
N N31 4 0.0866 0.2259 0.3961 1.0
N N32 4 0.0868 0.3596 0.8973 1.0
N N33 4 0.1142 0.1107 0.4141 1.0
N N34 4 0.1419 0.4550 0.2425 1.0
N N35 4 0.1480 0.3283 0.9782 1.0
N N36 4 0.3574 0.0654 0.7409 1.0
N N37 4 0.4437 0.0192 0.1167 1.0
O O38 4 0.3831 0.3694 0.9963 1.0
O O39 4 0.4201 0.3404 0.5316 1.0
O O40 4 0.4830 0.2428 0.6849 1.0
]
|
[0.516,0.516,0.389,0.3,0.814,0.814,0.267,0.334,0.807,0.807,0.15,0.219,0.145,0.15,0.261,0.578,0.755,0.219,0.202,0.508,1.0,0.98,0.951,0.942,0.742,0.731,0.645,0.624,0.584,0.576,0.547,0.534,0.526,0.521,0.412,0.399,0.395,0.371,0.356,0.329]
|
COD
|
2022309
|
C14H38Cl4N2Sn
|
data_[Sn4H152C56N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9199]
_cell_length_b [13.1459]
_cell_length_c [17.9105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH38C14(NCl2)2]
_chemical_formula_sum '[Sn4 H152 C56 N8 Cl16]'
_cell_volume [2441.5447]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2747 0.0625 0.8034 1.0
H H1 4 0.0214 0.1417 0.1036 1.0
H H2 4 0.0257 0.1150 0.3778 1.0
H H3 4 0.0470 0.1230 0.2450 1.0
H H4 4 0.0925 0.7252 0.5426 1.0
H H5 4 0.0965 0.5316 0.9549 1.0
H H6 4 0.1144 0.5168 0.8188 1.0
H H7 4 0.1209 0.0011 0.1806 1.0
H H8 4 0.1221 0.1074 0.6634 1.0
H H9 4 0.1224 0.0240 0.0421 1.0
H H10 4 0.1292 0.1362 0.0091 1.0
H H11 4 0.1297 0.0658 0.5113 1.0
H H12 4 0.1533 0.2047 0.1342 1.0
H H13 4 0.1576 0.1730 0.2726 1.0
H H14 4 0.1664 0.1645 0.4113 1.0
H H15 4 0.1707 0.7223 0.9908 1.0
H H16 4 0.1845 0.5016 0.1587 1.0
H H17 4 0.2020 0.6989 0.6875 1.0
H H18 4 0.2066 0.6648 0.5238 1.0
H H19 4 0.2407 0.0115 0.4849 1.0
H H20 4 0.2437 0.6574 0.1207 1.0
H H21 4 0.2515 0.0391 0.3486 1.0
H H22 4 0.2535 0.0879 0.0721 1.0
H H23 4 0.2544 0.0621 0.2100 1.0
H H24 4 0.2659 0.0997 0.6589 1.0
H H25 4 0.3113 0.6361 0.6652 1.0
H H26 4 0.3121 0.6736 0.8298 1.0
H H27 4 0.3191 0.1159 0.9493 1.0
H H28 4 0.3331 0.5051 0.4468 1.0
H H29 4 0.3583 0.7166 0.1012 1.0
H H30 4 0.3660 0.6990 0.2650 1.0
H H31 4 0.4151 0.6558 0.9736 1.0
H H32 4 0.4194 0.2221 0.6133 1.0
H H33 4 0.4232 0.6087 0.8114 1.0
H H34 4 0.4353 0.1826 0.4881 1.0
H H35 4 0.4484 0.0666 0.9413 1.0
H H36 4 0.4550 0.7480 0.7410 1.0
H H37 4 0.4706 0.7089 0.4029 1.0
H H38 4 0.4776 0.0852 0.5439 1.0
C C39 4 0.1166 0.1357 0.1212 1.0
C C40 4 0.1191 0.0996 0.3964 1.0
C C41 4 0.1492 0.0301 0.4683 1.0
C C42 4 0.1571 0.0503 0.3310 1.0
C C43 4 0.1592 0.0921 0.0554 1.0
C C44 4 0.1594 0.0696 0.1933 1.0
C C45 4 0.1772 0.7318 0.5350 1.0
C C46 4 0.2021 0.0677 0.6795 1.0
C C47 4 0.2733 0.7251 0.1093 1.0
C C48 4 0.2863 0.7047 0.6780 1.0
C C49 4 0.3545 0.0596 0.9266 1.0
C C50 4 0.3971 0.6783 0.8211 1.0
C C51 4 0.4945 0.7205 0.8940 1.0
C C52 4 0.4996 0.6552 0.9652 1.0
N N53 4 0.1207 0.1137 0.2591 1.0
N N54 4 0.3842 0.7421 0.7504 1.0
Cl Cl55 4 0.0632 0.1431 0.8106 1.0
Cl Cl56 4 0.1838 0.6213 0.3044 1.0
Cl Cl57 4 0.3675 0.2472 0.8049 1.0
Cl Cl58 4 0.4833 0.5191 0.2890 1.0
]
|
[0.278,0.244,0.472,0.392,0.189,0.301,0.221,0.353,0.395,0.598,0.418,0.517,0.391,0.171,0.333,0.316,0.312,0.284,0.472,0.4,1.0,0.969,0.765,0.717,0.652,0.646,0.613,0.557,0.537,0.505,0.49,0.483,0.48,0.462,0.455,0.453,0.445,0.428,0.415,0.412]
|
COD
|
2202561
|
C10H22Cl2CuN2
|
data_[Cu2H44C20N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8574]
_cell_length_b [10.5950]
_cell_length_c [8.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuH22C10(NCl)2]
_chemical_formula_sum '[Cu2 H44 C20 N4 Cl4]'
_cell_volume [662.2175]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.7893 0.0000 1.0
H H1 4 0.0409 0.1755 0.2558 1.0
H H2 4 0.0492 0.8574 0.3794 1.0
H H3 4 0.0819 0.0032 0.4068 1.0
H H4 4 0.0900 0.9519 0.7616 1.0
H H5 4 0.1070 0.3659 0.1595 1.0
H H6 4 0.1393 0.4055 0.7556 1.0
H H7 4 0.1505 0.4820 0.5955 1.0
H H8 4 0.1736 0.2929 0.0381 1.0
H H9 4 0.1737 0.0551 0.0391 1.0
H H10 4 0.1814 0.3357 0.6114 1.0
H H11 4 0.2364 0.1752 0.3090 1.0
C C12 4 0.0314 0.9368 0.3151 1.0
C C13 4 0.0903 0.2909 0.0835 1.0
C C14 4 0.0906 0.0539 0.0866 1.0
C C15 4 0.1195 0.1746 0.2040 1.0
C C16 4 0.1974 0.4123 0.6817 1.0
N N17 4 0.1155 0.9334 0.1903 1.0
Cl Cl18 4 0.0970 0.6403 0.2265 1.0
]
|
[0.934,0.961,0.97,0.998,0.997,0.292,0.838,0.6,0.332,0.139,0.872,0.731,0.753,0.317,0.469,0.627,0.911,0.641,0.612,0.594,1.0,0.959,0.647,0.375,0.267,0.027,0.015,0.014,0.012,0.011,0.008,0.008,0.007,0.007,0.006,0.006,0.006,0.006,0.006,0.006]
|
COD
|
2203544
|
C11H16O4S
|
data_[H64C44S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0232]
_cell_length_b [10.6255]
_cell_length_c [11.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C11SO4]
_chemical_formula_sum '[H64 C44 S4 O16]'
_cell_volume [1135.1258]
_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 0.0144 0.6974 0.0624 1.0
H H1 4 0.0258 0.0579 0.4298 1.0
H H2 4 0.0555 0.6421 0.1915 1.0
H H3 4 0.0921 0.6543 0.4131 1.0
H H4 4 0.1241 0.6008 0.5431 1.0
H H5 4 0.1520 0.0939 0.2450 1.0
H H6 4 0.1614 0.5802 0.8634 1.0
H H7 4 0.2346 0.2253 0.5917 1.0
H H8 4 0.2495 0.6814 0.5325 1.0
H H9 4 0.2716 0.5166 0.4005 1.0
H H10 4 0.3104 0.5856 0.8574 1.0
H H11 4 0.3163 0.1313 0.3390 1.0
H H12 4 0.3359 0.0466 0.1509 1.0
H H13 4 0.3700 0.6105 0.0680 1.0
H H14 4 0.3990 0.0646 0.6820 1.0
H H15 4 0.4493 0.5082 0.6104 1.0
C C16 4 0.0160 0.1415 0.3935 1.0
C C17 4 0.1435 0.1841 0.8436 1.0
C C18 4 0.1670 0.1858 0.4018 1.0
C C19 4 0.1697 0.6198 0.4907 1.0
C C20 4 0.2236 0.0958 0.3314 1.0
C C21 4 0.2381 0.5030 0.4648 1.0
C C22 4 0.2515 0.5367 0.8870 1.0
C C23 4 0.2799 0.1934 0.5427 1.0
C C24 4 0.3321 0.5345 0.0272 1.0
C C25 4 0.3455 0.0671 0.5960 1.0
C C26 4 0.3648 0.0444 0.0860 1.0
S S27 4 0.4332 0.1970 0.0763 1.0
O O28 4 0.1249 0.0952 0.9201 1.0
O O29 4 0.1366 0.1587 0.7430 1.0
O O30 4 0.4509 0.7258 0.3006 1.0
O O31 4 0.4703 0.1955 0.9717 1.0
]
|
[0.215,0.185,0.192,0.143,0.339,0.288,0.346,0.235,0.315,0.168,0.271,0.391,0.3,0.548,0.518,0.485,0.382,0.394,0.331,0.428,1.0,0.619,0.507,0.477,0.469,0.439,0.429,0.421,0.395,0.39,0.34,0.326,0.308,0.284,0.283,0.273,0.269,0.232,0.22,0.215]
|
COD
|
2227258
|
C12H24O4
|
data_[H96C48O16]
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 [13.6602]
_cell_length_b [5.9370]
_cell_length_c [19.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C3O]
_chemical_formula_sum '[H96 C48 O16]'
_cell_volume [1320.0955]
_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 0.0067 0.6936 0.6252 1.0
H H1 4 0.0338 0.2026 0.6615 1.0
H H2 4 0.0428 0.7039 0.5617 1.0
H H3 4 0.0489 0.1157 0.4442 1.0
H H4 4 0.0806 0.0148 0.7311 1.0
H H5 4 0.1166 0.5211 0.7655 1.0
H H6 4 0.1454 0.0389 0.6186 1.0
H H7 4 0.1588 0.1598 0.3368 1.0
H H8 4 0.1601 0.6571 0.4774 1.0
H H9 4 0.1966 0.6455 0.1897 1.0
H H10 4 0.1981 0.6743 0.3737 1.0
H H11 4 0.2248 0.6648 0.0512 1.0
H H12 4 0.2316 0.1693 0.0618 1.0
H H13 4 0.2333 0.1632 0.2290 1.0
H H14 4 0.2754 0.1562 0.8002 1.0
H H15 4 0.2873 0.0084 0.1402 1.0
H H16 4 0.2907 0.1370 0.9687 1.0
H H17 4 0.3154 0.6508 0.8333 1.0
H H18 4 0.3588 0.0322 0.4040 1.0
H H19 4 0.4111 0.5510 0.1681 1.0
H H20 4 0.4323 0.1292 0.0369 1.0
H H21 4 0.4444 0.1990 0.2006 1.0
H H22 4 0.4711 0.6794 0.1024 1.0
H H23 4 0.4808 0.1002 0.8410 1.0
C C24 4 0.0225 0.7061 0.0934 1.0
C C25 4 0.1029 0.1053 0.7000 1.0
C C26 4 0.1258 0.5520 0.1511 1.0
C C27 4 0.1837 0.0776 0.3057 1.0
C C28 4 0.2079 0.2464 0.2597 1.0
C C29 4 0.2347 0.7439 0.5139 1.0
C C30 4 0.2708 0.7334 0.9124 1.0
C C31 4 0.2914 0.5673 0.8647 1.0
C C32 4 0.3053 0.0895 0.1050 1.0
C C33 4 0.3388 0.5808 0.5645 1.0
C C34 4 0.3590 0.0360 0.0054 1.0
C C35 4 0.4516 0.7074 0.6295 1.0
O O36 4 0.2531 0.6104 0.9654 1.0
O O37 4 0.3712 0.6257 0.4570 1.0
O O38 4 0.3963 0.2500 0.1533 1.0
O O39 4 0.4375 0.6821 0.1872 1.0
]
|
[0.264,0.513,0.58,0.204,0.356,0.223,0.334,0.194,0.348,0.54,0.429,0.855,0.8,0.503,0.747,0.931,0.613,0.367,0.176,0.662,1.0,0.859,0.834,0.708,0.688,0.622,0.59,0.537,0.532,0.489,0.472,0.469,0.447,0.445,0.393,0.39,0.386,0.383,0.363,0.34]
|
COD
|
2220544
|
C7H3ClN2O2
|
data_[H6C14N4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2260]
_cell_length_b [7.7610]
_cell_length_c [7.7970]
_cell_angle_alpha [110.2700]
_cell_angle_beta [91.8600]
_cell_angle_gamma [107.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C7N2ClO2]
_chemical_formula_sum '[H6 C14 N4 Cl2 O4]'
_cell_volume [387.3237]
_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 0.2999 0.6648 0.1892 1.0
H H1 2 0.3319 0.1488 0.1444 1.0
H H2 2 0.3418 0.7057 0.7106 1.0
C C3 2 0.0867 0.2967 0.0690 1.0
C C4 2 0.2863 0.3882 0.1587 1.0
C C5 2 0.3307 0.4305 0.6717 1.0
C C6 2 0.3710 0.5906 0.2117 1.0
C C7 2 0.3897 0.2830 0.1843 1.0
C C8 2 0.4139 0.6306 0.7290 1.0
C C9 2 0.4384 0.3252 0.7025 1.0
N N10 2 0.0736 0.7724 0.0090 1.0
N N11 2 0.3567 0.1130 0.6413 1.0
Cl Cl12 2 0.0880 0.3226 0.5711 1.0
O O13 2 0.2991 0.0203 0.4775 1.0
O O14 2 0.3498 0.0413 0.7577 1.0
]
|
[0.29,0.336,0.257,0.436,0.308,0.354,0.348,0.315,0.404,0.235,0.276,0.596,0.549,0.442,0.44,0.324,0.37,0.166,0.298,0.479,1.0,0.493,0.341,0.245,0.174,0.174,0.154,0.148,0.143,0.139,0.129,0.128,0.117,0.113,0.113,0.11,0.097,0.097,0.091,0.09]
|
COD
|
2203064
|
C7H10O3
|
data_[H40C28O12]
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 [7.2608]
_cell_length_b [5.0643]
_cell_length_c [19.9397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7O3]
_chemical_formula_sum '[H40 C28 O12]'
_cell_volume [732.2676]
_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 0.0230 0.0290 0.2640 1.0
H H1 4 0.0465 0.7070 0.0873 1.0
H H2 4 0.0516 0.6810 0.3700 1.0
H H3 4 0.1359 0.6850 0.9373 1.0
H H4 4 0.2174 0.0940 0.6959 1.0
H H5 4 0.2780 0.0470 0.0157 1.0
H H6 4 0.3180 0.1550 0.8140 1.0
H H7 4 0.3200 0.1660 0.8929 1.0
H H8 4 0.4020 0.1840 0.5320 1.0
H H9 4 0.4180 0.5610 0.3580 1.0
C C10 4 0.0327 0.7029 0.9065 1.0
C C11 4 0.0883 0.5414 0.1088 1.0
C C12 4 0.1526 0.1784 0.5683 1.0
C C13 4 0.1645 0.5729 0.1805 1.0
C C14 4 0.2888 0.2172 0.0365 1.0
C C15 4 0.3216 0.7282 0.6855 1.0
C C16 4 0.3881 0.1216 0.8538 1.0
O O17 4 0.0278 0.6625 0.2231 1.0
O O18 4 0.3283 0.5420 0.7230 1.0
O O19 4 0.4506 0.7101 0.1430 1.0
]
|
[0.246,0.26,0.285,0.218,0.218,0.443,0.422,0.099,0.498,0.244,0.546,0.39,0.603,0.624,0.5,0.375,0.613,0.342,0.635,0.571,1.0,0.917,0.448,0.409,0.278,0.27,0.27,0.265,0.26,0.258,0.247,0.237,0.222,0.216,0.214,0.207,0.206,0.196,0.191,0.169]
|
COD
|
2210485
|
C6H2Cl3I
|
data_[H8C24I4Cl12]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [16.4873]
_cell_length_b [4.0530]
_cell_length_c [12.7746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H2C6ICl3]
_chemical_formula_sum '[H8 C24 I4 Cl12]'
_cell_volume [853.6374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0643 0.5328 0.3843 0.036
H H1 4 0.1672 0.6948 0.9686 0.339
H H2 4 0.1834 0.6714 0.9514 0.625
H H3 4 0.1992 0.4823 0.3437 0.036
H H4 4 0.2266 0.4567 0.3326 0.625
H H5 4 0.2443 0.4858 0.3471 0.339
C C6 4 0.0794 0.7560 0.5250 0.036
C C7 4 0.0952 0.7320 0.5039 0.625
C C8 4 0.1040 0.6120 0.4319 0.036
C C9 4 0.1090 0.7470 0.5145 0.339
C C10 4 0.1232 0.5850 0.4143 0.625
C C11 4 0.1365 0.8740 0.5961 0.036
C C12 4 0.1407 0.6030 0.4242 0.339
C C13 4 0.1506 0.8550 0.5776 0.625
C C14 4 0.1628 0.8710 0.5896 0.339
C C15 4 0.1830 0.5820 0.4077 0.036
C C16 4 0.2074 0.5600 0.3947 0.625
C C17 4 0.2192 0.8440 0.5716 0.036
C C18 4 0.2237 0.5850 0.4090 0.339
C C19 4 0.2241 0.7060 0.9803 0.339
C C20 4 0.2333 0.8260 0.5576 0.625
C C21 4 0.2399 0.6830 0.9652 0.625
C C22 4 0.2420 0.7000 0.4790 0.036
C C23 4 0.2449 0.8490 0.5729 0.339
I I24 4 0.0190 0.2064 0.0342 0.339
I I25 4 0.0990 0.0930 0.7399 0.036
I I26 4 0.1084 0.0672 0.7202 0.625
Cl Cl27 4 0.0065 0.2459 0.0292 0.625
Cl Cl28 4 0.0221 0.2090 0.0529 0.036
Cl Cl29 4 0.0587 0.4318 0.3206 0.625
Cl Cl30 4 0.0761 0.4370 0.3329 0.339
Cl Cl31 4 0.1263 0.0430 0.7022 0.339
Cl Cl32 4 0.1580 0.6550 0.9440 0.036
Cl Cl33 4 0.1861 0.0000 0.1614 0.339
Cl Cl34 4 0.1977 0.9843 0.1448 0.625
Cl Cl35 4 0.2096 0.9870 0.1570 0.036
]
|
[0.142,0.142,0.195,0.195,0.531,0.531,0.557,0.313,0.507,0.313,0.507,0.557,0.589,0.589,0.077,0.362,0.362,0.669,0.669,0.252,1.0,0.957,0.457,0.442,0.437,0.434,0.393,0.391,0.386,0.384,0.383,0.382,0.382,0.38,0.323,0.298,0.295,0.251,0.25,0.236]
|
COD
|
2239776
|
C14H16CdCl2N4OS
|
data_[Cd4H64C56S4N16Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
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 [7.7213]
_cell_length_b [12.9759]
_cell_length_c [19.2297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH16C14SN4Cl2O]
_chemical_formula_sum '[Cd4 H64 C56 S4 N16 Cl8 O4]'
_cell_volume [1828.9789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.4422 0.6327 0.9328 1.0
H H1 4 0.0036 0.0473 0.2015 1.0
H H2 4 0.0433 0.2440 0.6613 1.0
H H3 4 0.0922 0.5012 0.9458 1.0
H H4 4 0.1239 0.6895 0.5358 1.0
H H5 4 0.1555 0.5931 0.1218 1.0
H H6 4 0.1600 0.2270 0.7320 1.0
H H7 4 0.1633 0.6965 0.6603 1.0
H H8 4 0.2043 0.6157 0.2458 1.0
H H9 4 0.2089 0.5455 0.4863 1.0
H H10 4 0.2116 0.1843 0.9116 1.0
H H11 4 0.2660 0.0858 0.8762 1.0
H H12 4 0.3480 0.0889 0.0601 1.0
H H13 4 0.3880 0.2278 0.3570 1.0
H H14 4 0.3921 0.0827 0.1846 1.0
H H15 4 0.4146 0.1463 0.9369 1.0
H H16 4 0.4309 0.1470 0.7569 1.0
C C17 4 0.0198 0.0379 0.2511 1.0
C C18 4 0.0739 0.0088 0.3961 1.0
C C19 4 0.0753 0.5651 0.1440 1.0
C C20 4 0.1034 0.5790 0.2174 1.0
C C21 4 0.1674 0.5172 0.7947 1.0
C C22 4 0.1762 0.6341 0.5657 1.0
C C23 4 0.2006 0.6385 0.6404 1.0
C C24 4 0.2285 0.5491 0.5365 1.0
C C25 4 0.2671 0.1817 0.6591 1.0
C C26 4 0.2797 0.5575 0.6848 1.0
C C27 4 0.3055 0.1528 0.8959 1.0
C C28 4 0.3066 0.5617 0.7646 1.0
C C29 4 0.3101 0.0314 0.0804 1.0
C C30 4 0.3364 0.0279 0.1548 1.0
S S31 4 0.2296 0.1776 0.5677 1.0
N N32 4 0.1450 0.2202 0.6867 1.0
N N33 4 0.1933 0.5321 0.8666 1.0
N N34 4 0.4208 0.1458 0.7102 1.0
N N35 4 0.4455 0.6022 0.8117 1.0
Cl Cl36 4 0.2721 0.7016 0.3894 1.0
Cl Cl37 4 0.4349 0.6025 0.0583 1.0
O O38 4 0.3410 0.2144 0.8418 1.0
]
|
[0.279,0.415,0.457,0.311,0.334,0.438,0.326,0.269,0.448,0.406,0.3,0.134,0.454,0.58,0.39,0.542,0.551,0.257,0.424,0.288,1.0,0.9,0.804,0.646,0.61,0.566,0.492,0.46,0.429,0.408,0.405,0.404,0.395,0.393,0.364,0.355,0.347,0.336,0.326,0.325]
|
COD
|
2206373
|
C16H18
|
data_[H36C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6018]
_cell_length_b [7.7685]
_cell_length_c [11.6547]
_cell_angle_alpha [77.1060]
_cell_angle_beta [81.0470]
_cell_angle_gamma [64.5060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C8]
_chemical_formula_sum '[H36 C32]'
_cell_volume [604.1926]
_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 0.0734 0.3565 0.8436 1.0
H H1 2 0.1035 0.9837 0.6016 1.0
H H2 2 0.1180 0.1356 0.8644 1.0
H H3 2 0.1222 0.1977 0.3354 1.0
H H4 2 0.1515 0.6127 0.3083 1.0
H H5 2 0.1677 0.3584 0.4956 1.0
H H6 2 0.1720 0.8229 0.0290 1.0
H H7 2 0.2226 0.7129 0.3828 1.0
H H8 2 0.2372 0.4736 0.5593 1.0
H H9 2 0.2554 0.5995 0.0303 1.0
H H10 2 0.2786 0.7260 0.2468 1.0
H H11 2 0.2898 0.2011 0.8499 1.0
H H12 2 0.3093 0.2486 0.5978 1.0
H H13 2 0.3104 0.7339 0.9231 1.0
H H14 2 0.3735 0.9342 0.4705 1.0
H H15 2 0.4039 0.4807 0.8063 1.0
H H16 2 0.4104 0.1596 0.2239 1.0
H H17 2 0.4232 0.1757 0.0221 1.0
C C18 2 0.0334 0.7553 0.9202 1.0
C C19 2 0.0416 0.7631 0.7977 1.0
C C20 2 0.1272 0.2041 0.2544 1.0
C C21 2 0.1433 0.2212 0.0120 1.0
C C22 2 0.1574 0.2294 0.8805 1.0
C C23 2 0.2088 0.7251 0.9812 1.0
C C24 2 0.2170 0.8719 0.6168 1.0
C C25 2 0.2222 0.7366 0.7185 1.0
C C26 2 0.2564 0.6450 0.3176 1.0
C C27 2 0.2748 0.3539 0.5321 1.0
C C28 2 0.2998 0.1811 0.1881 1.0
C C29 2 0.3070 0.1904 0.0671 1.0
C C30 2 0.3798 0.8414 0.5377 1.0
C C31 2 0.3968 0.5716 0.7380 1.0
C C32 2 0.4398 0.4617 0.3411 1.0
C C33 2 0.4479 0.3243 0.4436 1.0
]
|
[0.953,0.922,0.323,0.896,0.665,0.865,0.948,0.92,0.273,0.751,0.929,0.906,0.763,0.579,0.955,0.954,0.832,0.549,0.881,0.712,1.0,0.971,0.941,0.813,0.784,0.729,0.722,0.712,0.707,0.695,0.692,0.678,0.672,0.667,0.655,0.636,0.625,0.62,0.616,0.615]
|
COD
|
2224297
|
C35H51Cl2N5NiO3
|
data_[Ni2H102C70N10Cl4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.8980]
_cell_length_b [12.5880]
_cell_length_c [14.8720]
_cell_angle_alpha [104.7690]
_cell_angle_beta [95.3680]
_cell_angle_gamma [111.3990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH51C35N5Cl2O3]
_chemical_formula_sum '[Ni2 H102 C70 N10 Cl4 O6]'
_cell_volume [1961.8110]
_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 1 0.5000 0.5000 0.0000 1.0
Ni Ni1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0090 0.6692 0.6156 1.0
H H3 2 0.0198 0.3480 0.7907 0.52
H H4 2 0.0249 0.3525 0.7903 0.48
H H5 2 0.0319 0.9802 0.6788 1.0
H H6 2 0.0333 0.9006 0.4193 1.0
H H7 2 0.0353 0.6623 0.1187 0.52
H H8 2 0.0441 0.6583 0.3088 0.48
H H9 2 0.0442 0.1625 0.9921 1.0
H H10 2 0.0487 0.5696 0.3147 0.52
H H11 2 0.0579 0.7326 0.8776 1.0
H H12 2 0.0742 0.6395 0.0860 0.48
H H13 2 0.1026 0.7550 0.2589 0.48
H H14 2 0.1064 0.0247 0.0884 1.0
H H15 2 0.1070 0.7569 0.2181 0.52
H H16 2 0.1098 0.1176 0.2433 1.0
H H17 2 0.1320 0.5004 0.2847 0.52
H H18 2 0.1477 0.5998 0.8964 1.0
H H19 2 0.1550 0.2176 0.5603 1.0
H H20 2 0.1569 0.4732 0.2344 0.48
H H21 2 0.1736 0.9048 0.8466 1.0
H H22 2 0.1775 0.1711 0.7585 1.0
H H23 2 0.1926 0.6387 0.3388 0.52
H H24 2 0.1994 0.7909 0.5981 1.0
H H25 2 0.2046 0.4214 0.4258 1.0
H H26 2 0.2049 0.3703 0.9161 1.0
H H27 2 0.2070 0.4968 0.1649 0.52
H H28 2 0.2113 0.9020 0.4945 1.0
H H29 2 0.2120 0.5962 0.3162 0.48
H H30 2 0.2246 0.3292 0.0050 1.0
H H31 2 0.2248 0.5065 0.6041 1.0
H H32 2 0.2368 0.3090 0.4031 1.0
H H33 2 0.2734 0.5793 0.2278 0.48
H H34 2 0.2956 0.9065 0.1820 1.0
H H35 2 0.3129 0.0956 0.2734 1.0
H H36 2 0.3191 0.5279 0.8402 1.0
H H37 2 0.3237 0.3689 0.5602 1.0
H H38 2 0.3301 0.5789 0.9959 1.0
H H39 2 0.3313 0.6435 0.5355 1.0
H H40 2 0.3406 0.1605 0.9096 1.0
H H41 2 0.3468 0.5242 0.6680 1.0
H H42 2 0.3519 0.3178 0.8639 1.0
H H43 2 0.3652 0.2195 0.4555 1.0
H H44 2 0.3690 0.9444 0.8215 1.0
H H45 2 0.3723 0.7031 0.6462 1.0
H H46 2 0.3734 0.2380 0.0172 1.0
H H47 2 0.3943 0.4660 0.3337 1.0
H H48 2 0.4020 0.4374 0.1324 1.0
H H49 2 0.4233 0.8257 0.2347 1.0
H H50 2 0.4293 0.8989 0.5334 1.0
H H51 2 0.4367 0.0793 0.6248 1.0
H H52 2 0.4482 0.6323 0.8556 1.0
H H53 2 0.4514 0.7860 0.0274 1.0
H H54 2 0.4540 0.3180 0.3543 1.0
H H55 2 0.4542 0.8104 0.8376 1.0
H H56 2 0.4614 0.7281 0.1081 1.0
H H57 2 0.4745 0.5849 0.3685 1.0
H H58 2 0.4873 0.5548 0.1737 1.0
H H59 2 0.4979 0.2469 0.5073 1.0
C C60 2 0.0129 0.7157 0.5754 1.0
C C61 2 0.0293 0.8535 0.4590 1.0
C C62 2 0.0335 0.0169 0.7420 1.0
C C63 2 0.0425 0.1270 0.9286 1.0
C C64 2 0.0475 0.9859 0.1193 1.0
C C65 2 0.0504 0.0406 0.2117 1.0
C C66 2 0.0550 0.6740 0.1860 0.52
C C67 2 0.0839 0.2179 0.5287 1.0
C C68 2 0.0949 0.2893 0.4711 1.0
C C69 2 0.1215 0.1311 0.7907 1.0
C C70 2 0.1230 0.5750 0.2929 0.52
C C71 2 0.1279 0.7882 0.5646 1.0
C C72 2 0.1295 0.1883 0.8851 1.0
C C73 2 0.1351 0.8556 0.5043 1.0
C C74 2 0.1388 0.7483 0.8709 1.0
C C75 2 0.1692 0.5414 0.1436 0.52
C C76 2 0.1923 0.6681 0.8810 1.0
C C77 2 0.2083 0.8505 0.8508 1.0
C C78 2 0.2160 0.3620 0.4520 1.0
C C79 2 0.2265 0.3125 0.9379 1.0
C C80 2 0.3108 0.6912 0.8681 1.0
C C81 2 0.3113 0.5225 0.6060 1.0
C C82 2 0.3246 0.8759 0.8368 1.0
C C83 2 0.3520 0.9476 0.2396 1.0
C C84 2 0.3607 0.0594 0.2950 1.0
C C85 2 0.3726 0.6090 0.8795 1.0
C C86 2 0.3740 0.7947 0.8463 1.0
C C87 2 0.3745 0.6409 0.5930 1.0
C C88 2 0.3889 0.2397 0.9546 1.0
C C89 2 0.4289 0.8997 0.2721 1.0
C C90 2 0.4410 0.1149 0.3818 1.0
C C91 2 0.4477 0.2302 0.4460 1.0
C C92 2 0.4762 0.7274 0.0450 1.0
C C93 2 0.4851 0.9383 0.5914 1.0
C C94 2 0.4885 0.0458 0.6447 1.0
C C95 2 0.0540 0.6710 0.2490 0.48
C C96 2 0.1150 0.6000 0.1107 0.48
C C97 2 0.1970 0.5590 0.2488 0.48
N N98 2 0.1184 0.6000 0.2011 1.0
N N99 2 0.3216 0.4244 0.5318 1.0
N N100 2 0.3521 0.3308 0.9270 1.0
N N101 2 0.4030 0.6078 0.9772 1.0
N N102 2 0.4979 0.3356 0.4135 1.0
Cl Cl103 2 0.3130 0.3044 0.2090 1.0
Cl Cl104 2 0.3876 0.2989 0.6957 1.0
O O105 2 0.1663 0.5459 0.0606 1.0
O O106 2 0.4186 0.5291 0.3813 1.0
O O107 2 0.4312 0.5066 0.1254 1.0
]
|
[0.211,0.267,0.191,0.098,0.196,0.14,0.235,0.19,0.091,0.223,0.231,0.088,0.29,0.306,0.259,0.313,0.459,0.182,0.295,0.358,1.0,0.573,0.571,0.48,0.476,0.455,0.437,0.408,0.406,0.405,0.394,0.39,0.386,0.373,0.367,0.357,0.349,0.344,0.335,0.314]
|
COD
|
2223613
|
C10H24N4O17P4Zn
|
data_[Zn4P16H96C40N16O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.0890]
_cell_length_b [9.8580]
_cell_length_c [18.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnP4H24C10N4O17]
_chemical_formula_sum '[Zn4 P16 H96 C40 N16 O68]'
_cell_volume [2235.3039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0053 0.7500 1.0
P P1 8 0.1448 0.0867 0.1186 1.0
P P2 8 0.2307 0.4889 0.7408 1.0
H H3 8 0.0565 0.2530 0.7470 1.0
H H4 8 0.0738 0.4547 0.3302 1.0
H H5 8 0.0899 0.1090 0.8937 1.0
H H6 8 0.0966 0.2320 0.4069 1.0
H H7 8 0.1028 0.1940 0.5309 1.0
H H8 8 0.1135 0.4103 0.8685 1.0
H H9 8 0.1271 0.0631 0.0075 1.0
H H10 8 0.1343 0.4009 0.5983 1.0
H H11 8 0.1470 0.4178 0.0093 1.0
H H12 8 0.1661 0.3509 0.1823 1.0
H H13 8 0.1790 0.1876 0.9196 1.0
H H14 8 0.2154 0.2093 0.6806 1.0
C C15 8 0.1070 0.2965 0.4430 1.0
C C16 8 0.1282 0.3908 0.5491 1.0
C C17 8 0.1293 0.4936 0.3647 1.0
C C18 8 0.1351 0.4904 0.5001 1.0
C C19 8 0.2464 0.4752 0.3376 1.0
N N20 8 0.1105 0.2725 0.5120 1.0
N N21 8 0.1212 0.4294 0.4338 1.0
O O22 8 0.0421 0.0741 0.1581 1.0
O O23 8 0.1191 0.1537 0.9270 1.0
O O24 8 0.1205 0.0174 0.0432 1.0
O O25 8 0.1419 0.4055 0.2099 1.0
O O26 8 0.1615 0.0108 0.7920 1.0
O O27 8 0.1810 0.3498 0.7352 1.0
O O28 8 0.1872 0.2293 0.1106 1.0
O O29 8 0.2151 0.1590 0.6459 1.0
O O30 4 0.0000 0.2080 0.7500 1.0
]
|
[0.547,0.259,0.186,0.535,0.377,0.497,0.807,0.474,0.483,0.274,0.406,0.546,0.909,0.718,0.591,0.562,0.329,0.426,0.683,0.738,1.0,0.575,0.348,0.34,0.339,0.3,0.295,0.286,0.269,0.268,0.258,0.24,0.24,0.238,0.233,0.227,0.218,0.217,0.214,0.211]
|
COD
|
2218649
|
C88H84N8O26S4Zn8
|
data_[Zn16H168C176S8N16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [18.1324]
_cell_length_b [18.1324]
_cell_length_c [13.3813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Zn4H42C44S2N4O13]
_chemical_formula_sum '[Zn16 H168 C176 S8 N16 O52]'
_cell_volume [4399.5564]
_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 8 0.0208 0.7857 0.8202 1.0
Zn Zn1 8 0.0901 0.1018 0.9959 1.0
H H2 8 0.0234 0.6998 0.1477 1.0
H H3 8 0.0260 0.5280 0.2760 1.0
H H4 8 0.0361 0.9030 0.4474 1.0
H H5 8 0.0393 0.3707 0.4215 1.0
H H6 8 0.0490 0.1516 0.5637 1.0
H H7 8 0.0510 0.5541 0.4874 1.0
H H8 8 0.0543 0.6413 0.0722 1.0
H H9 8 0.0610 0.3200 0.8550 1.0
H H10 8 0.0695 0.1452 0.3820 1.0
H H11 8 0.0710 0.2550 0.9040 1.0
H H12 8 0.0738 0.2633 0.5038 1.0
H H13 8 0.0769 0.7244 0.0619 1.0
H H14 8 0.0839 0.1519 0.2093 1.0
H H15 8 0.0845 0.3928 0.1362 1.0
H H16 8 0.0994 0.7692 0.2758 1.0
H H17 8 0.1435 0.8046 0.5502 1.0
H H18 8 0.1512 0.2202 0.3297 1.0
H H19 8 0.1528 0.7957 0.1909 1.0
H H20 8 0.1560 0.3227 0.2309 1.0
H H21 8 0.1793 0.7051 0.4522 1.0
H H22 8 0.1850 0.7622 0.2897 1.0
C C23 8 0.0008 0.2728 0.6172 1.0
C C24 8 0.0098 0.9006 0.1720 1.0
C C25 8 0.0163 0.3577 0.4811 1.0
C C26 8 0.0295 0.9029 0.3785 1.0
C C27 8 0.0330 0.1268 0.3399 1.0
C C28 8 0.0366 0.2929 0.5297 1.0
C C29 8 0.0377 0.5971 0.5205 1.0
C C30 8 0.0421 0.1295 0.2359 1.0
C C31 8 0.0439 0.1505 0.6328 1.0
C C32 8 0.0540 0.6812 0.6580 1.0
C C33 8 0.0639 0.0734 0.7880 1.0
C C34 8 0.0654 0.6857 0.1082 1.0
C C35 8 0.0666 0.0842 0.6828 1.0
C C36 8 0.0719 0.6158 0.6090 1.0
C C37 8 0.1453 0.7596 0.2424 1.0
C C38 8 0.1531 0.6906 0.7704 1.0
C C39 8 0.1695 0.7800 0.9138 1.0
C C40 8 0.1896 0.7832 0.5595 1.0
C C41 8 0.1903 0.2357 0.3696 1.0
C C42 8 0.1920 0.2205 0.0131 1.0
C C43 8 0.1926 0.7206 0.8544 1.0
C C44 8 0.2112 0.7235 0.5004 1.0
S S45 8 0.1427 0.6702 0.1884 1.0
N N46 8 0.0171 0.2088 0.6746 1.0
N N47 8 0.0873 0.7080 0.7462 1.0
O O48 8 0.0040 0.8964 0.0709 1.0
O O49 8 0.0340 0.1196 0.8529 1.0
O O50 8 0.0411 0.2894 0.8923 1.0
O O51 8 0.1043 0.8145 0.9085 1.0
O O52 8 0.1147 0.6172 0.2683 1.0
O O53 8 0.1341 0.1976 0.9597 1.0
O O54 4 0.0000 0.5000 0.3125 1.0
]
|
[0.297,0.494,0.328,0.263,0.269,0.446,0.361,0.559,0.319,0.209,0.862,0.579,0.505,0.712,0.209,0.278,0.628,0.613,0.567,0.283,1.0,0.977,0.971,0.824,0.743,0.739,0.68,0.654,0.529,0.483,0.48,0.475,0.46,0.418,0.416,0.39,0.382,0.382,0.38,0.364]
|
COD
|
2239419
|
C20H16CuN18O2
|
data_[Cu2H32C40N36O4]
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 [13.5910]
_cell_length_b [12.7840]
_cell_length_c [7.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C20(N9O)2]
_chemical_formula_sum '[Cu2 H32 C40 N36 O4]'
_cell_volume [1211.4355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0803 0.0577 0.7060 1.0
H H2 4 0.0992 0.5452 0.2290 1.0
H H3 4 0.1892 0.5722 0.8403 1.0
H H4 4 0.2184 0.2147 0.8214 1.0
H H5 4 0.2568 0.6845 0.4222 1.0
H H6 4 0.3198 0.0157 0.5566 1.0
H H7 4 0.4213 0.2483 0.7073 1.0
H H8 4 0.4726 0.6155 0.1556 1.0
C C9 4 0.0460 0.2117 0.0740 1.0
C C10 4 0.1312 0.1604 0.2064 1.0
C C11 4 0.1928 0.0020 0.3358 1.0
C C12 4 0.2126 0.2115 0.3299 1.0
C C13 4 0.2719 0.0551 0.4635 1.0
C C14 4 0.3234 0.6999 0.4985 1.0
C C15 4 0.3559 0.5101 0.5495 1.0
C C16 4 0.3879 0.6181 0.5801 1.0
C C17 4 0.4480 0.6852 0.1339 1.0
C C18 4 0.4878 0.2328 0.7836 1.0
N N19 4 0.0249 0.1871 0.5456 1.0
N N20 4 0.0283 0.6522 0.5331 1.0
N N21 4 0.0671 0.6856 0.0846 1.0
N N22 4 0.0992 0.7187 0.6321 1.0
N N23 4 0.1226 0.0553 0.2078 1.0
N N24 4 0.2828 0.1588 0.4600 1.0
N N25 4 0.3329 0.0762 0.0284 1.0
N N26 4 0.3534 0.7006 0.0255 1.0
N N27 4 0.4826 0.6331 0.6911 1.0
O O28 4 0.1008 0.0104 0.7809 1.0
]
|
[0.417,0.89,0.562,0.471,0.46,0.15,0.284,0.495,0.43,0.464,0.517,0.31,0.285,0.647,0.718,0.161,0.494,0.643,0.342,0.724,1.0,0.184,0.097,0.091,0.079,0.076,0.07,0.07,0.059,0.054,0.051,0.051,0.049,0.049,0.048,0.046,0.046,0.045,0.044,0.044]
|
COD
|
2015523
|
C2H7LiO6P2
|
data_[Li4P8H28C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.1716]
_cell_length_b [8.4880]
_cell_length_c [5.3893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiP2H7(CO3)2]
_chemical_formula_sum '[Li4 P8 H28 C8 O24]'
_cell_volume [704.2048]
_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 0.0000 0.0131 0.2500 1.0
P P1 8 0.1200 0.2564 0.0603 1.0
H H2 8 0.1788 0.2669 0.4443 1.0
H H3 8 0.1988 0.1403 0.8221 1.0
H H4 8 0.2419 0.1054 0.1188 1.0
H H5 4 0.0000 0.3894 0.7500 1.0
C C6 8 0.2158 0.1875 0.9942 1.0
O O7 8 0.0606 0.1201 0.0478 1.0
O O8 8 0.0787 0.3892 0.8679 1.0
O O9 8 0.1522 0.3327 0.3384 1.0
]
|
[0.578,0.334,0.266,0.82,0.567,0.257,0.924,0.944,0.59,0.771,0.553,0.255,0.342,0.57,0.456,0.562,0.794,0.956,0.813,0.796,1.0,0.933,0.903,0.642,0.503,0.491,0.455,0.362,0.361,0.353,0.352,0.282,0.267,0.262,0.253,0.253,0.212,0.184,0.181,0.161]
|
COD
|
2016405
|
C16H24N2OSe
|
data_[H96C64Se4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
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 [10.3880]
_cell_length_b [15.7150]
_cell_length_c [10.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C16SeN2O]
_chemical_formula_sum '[H96 C64 Se4 N8 O4]'
_cell_volume [1639.3794]
_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 0.2232 0.6920 1.0
H H1 4 0.0249 0.6561 0.1113 1.0
H H2 4 0.0573 0.0841 0.2185 1.0
H H3 4 0.0620 0.0679 0.9090 1.0
H H4 4 0.0912 0.2207 0.4011 1.0
H H5 4 0.0947 0.7077 0.3314 1.0
H H6 4 0.1624 0.0864 0.3459 1.0
H H7 4 0.1654 0.1876 0.1178 1.0
H H8 4 0.1685 0.5222 0.0600 1.0
H H9 4 0.2630 0.2025 0.2489 1.0
H H10 4 0.2651 0.7061 0.2104 1.0
H H11 4 0.2676 0.1173 0.1693 1.0
H H12 4 0.2814 0.1089 0.8989 1.0
H H13 4 0.3033 0.7128 0.6347 1.0
H H14 4 0.3059 0.7152 0.9135 1.0
H H15 4 0.3474 0.2354 0.5104 1.0
H H16 4 0.3571 0.6399 0.8340 1.0
H H17 4 0.3813 0.5670 0.0625 1.0
H H18 4 0.4151 0.1464 0.5335 1.0
H H19 4 0.4567 0.0223 0.2721 1.0
H H20 4 0.4706 0.2144 0.4438 1.0
H H21 4 0.4754 0.2302 0.7212 1.0
H H22 4 0.4759 0.6980 0.3668 1.0
H H23 4 0.4936 0.0652 0.8966 1.0
C C24 4 0.0342 0.1858 0.3390 1.0
C C25 4 0.0438 0.7427 0.2643 1.0
C C26 4 0.0657 0.0768 0.7242 1.0
C C27 4 0.0953 0.6289 0.6413 1.0
C C28 4 0.1152 0.1212 0.2761 1.0
Se Se29 4 0.1933 0.5686 0.5352 1.0
C C30 4 0.2029 0.0471 0.7307 1.0
C C31 4 0.2117 0.1608 0.1957 1.0
C C32 4 0.2331 0.5051 0.1282 1.0
C C33 4 0.2659 0.7322 0.7115 1.0
C C34 4 0.3013 0.0737 0.8311 1.0
C C35 4 0.3490 0.7014 0.8377 1.0
C C36 4 0.3607 0.5313 0.1294 1.0
C C37 4 0.4282 0.0476 0.8297 1.0
C C38 4 0.4293 0.2061 0.5215 1.0
C C39 4 0.4579 0.5048 0.2288 1.0
C C40 4 0.4839 0.7409 0.8573 1.0
N N41 4 0.0293 0.0988 0.8469 1.0
N N42 4 0.1317 0.7005 0.7027 1.0
O O43 4 0.0077 0.5830 0.8798 1.0
]
|
[0.318,0.523,0.239,0.233,0.594,0.42,0.322,0.344,0.238,0.532,0.458,0.298,0.304,0.518,0.297,0.518,0.524,0.418,0.494,0.159,1.0,0.525,0.473,0.448,0.435,0.434,0.415,0.402,0.368,0.351,0.333,0.33,0.313,0.3,0.3,0.299,0.293,0.279,0.273,0.272]
|
COD
|
2205310
|
C41H36ClNO3Sn2
|
data_[Sn4H72C82N2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [11.6984]
_cell_length_b [13.0662]
_cell_length_c [13.9410]
_cell_angle_alpha [111.5066]
_cell_angle_beta [90.6470]
_cell_angle_gamma [115.4904]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn2H36C41NClO3]
_chemical_formula_sum '[Sn4 H72 C82 N2 Cl2 O6]'
_cell_volume [1752.9404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0134 0.7754 0.7690 1.0
Sn Sn1 2 0.3460 0.2409 0.7263 1.0
H H2 2 0.0004 0.0293 0.8631 1.0
H H3 2 0.0510 0.1543 0.6602 1.0
H H4 2 0.0515 0.1599 0.4498 1.0
H H5 2 0.0541 0.5921 0.8349 1.0
H H6 2 0.0554 0.7996 0.5065 1.0
H H7 2 0.0749 0.4027 0.6174 1.0
H H8 2 0.0809 0.6953 0.0887 1.0
H H9 2 0.1134 0.8121 0.2663 1.0
H H10 2 0.1211 0.3955 0.0184 1.0
H H11 2 0.1308 0.8946 0.0445 1.0
H H12 2 0.1363 0.5751 0.1892 1.0
H H13 2 0.1649 0.3384 0.5770 1.0
H H14 2 0.1957 0.0780 0.4888 1.0
H H15 2 0.2003 0.6219 0.6087 1.0
H H16 2 0.2071 0.0883 0.3244 1.0
H H17 2 0.2157 0.5385 0.8597 1.0
H H18 2 0.2237 0.4862 0.6196 1.0
H H19 2 0.2247 0.3079 0.1356 1.0
H H20 2 0.2675 0.7037 0.2379 1.0
H H21 2 0.2724 0.5744 0.1987 1.0
H H22 2 0.2810 0.8073 0.5886 1.0
H H23 2 0.2913 0.3710 0.9462 1.0
H H24 2 0.2922 0.8057 0.4208 1.0
H H25 2 0.3067 0.0230 0.9940 1.0
H H26 2 0.3199 0.8982 0.8042 1.0
H H27 2 0.3345 0.9783 0.2011 1.0
H H28 2 0.3502 0.2282 0.0368 1.0
H H29 2 0.3568 0.8310 0.0564 1.0
H H30 2 0.3769 0.2571 0.3095 1.0
H H31 2 0.4261 0.0457 0.6067 1.0
H H32 2 0.4272 0.6608 0.8508 1.0
H H33 2 0.4418 0.0388 0.3707 1.0
H H34 2 0.4634 0.5880 0.5443 1.0
H H35 2 0.4785 0.5928 0.3785 1.0
H H36 2 0.4787 0.8387 0.8230 1.0
H H37 2 0.4855 0.7434 0.0805 1.0
C C38 2 0.0121 0.7066 0.1180 1.0
C C39 2 0.0183 0.8233 0.5695 1.0
C C40 2 0.0312 0.7760 0.2227 1.0
C C41 2 0.0673 0.2050 0.7331 1.0
C C42 2 0.0717 0.0238 0.1177 1.0
C C43 2 0.0987 0.1467 0.1454 1.0
C C44 2 0.1076 0.3475 0.9452 1.0
C C45 2 0.1106 0.3927 0.4715 1.0
C C46 2 0.1220 0.9397 0.6557 1.0
C C47 2 0.1401 0.6424 0.8315 1.0
C C48 2 0.1466 0.4062 0.5809 1.0
C C49 2 0.1492 0.9784 0.0622 1.0
C C50 2 0.1590 0.5056 0.4522 1.0
C C51 2 0.1630 0.5057 0.3512 1.0
C C52 2 0.1683 0.7468 0.8115 1.0
C C53 2 0.1917 0.2597 0.7950 1.0
C C54 2 0.2036 0.6206 0.5402 1.0
C C55 2 0.2044 0.2234 0.1161 1.0
C C56 2 0.2089 0.3318 0.9020 1.0
C C57 2 0.2147 0.6195 0.3400 1.0
C C58 2 0.2235 0.6180 0.2320 1.0
C C59 2 0.2364 0.6103 0.8466 1.0
C C60 2 0.2518 0.7307 0.5287 1.0
C C61 2 0.2537 0.0544 0.0322 1.0
C C62 2 0.2577 0.7293 0.4284 1.0
C C63 2 0.2642 0.1476 0.4831 1.0
C C64 2 0.2713 0.1529 0.3846 1.0
C C65 2 0.2799 0.1763 0.0585 1.0
C C66 2 0.2970 0.8232 0.8124 1.0
C C67 2 0.3560 0.2429 0.5729 1.0
C C68 2 0.3619 0.6833 0.8423 1.0
C C69 2 0.3721 0.2525 0.3759 1.0
C C70 2 0.3873 0.9430 0.2109 1.0
C C71 2 0.3921 0.7887 0.8256 1.0
C C72 2 0.4004 0.8557 0.1251 1.0
C C73 2 0.4513 0.9794 0.3115 1.0
C C74 2 0.4574 0.1609 0.7608 1.0
C C75 2 0.4574 0.3416 0.5616 1.0
C C76 2 0.4658 0.3451 0.4627 1.0
C C77 2 0.4710 0.0718 0.6753 1.0
C C78 2 0.4774 0.8039 0.1397 1.0
N N79 2 0.0366 0.2809 0.3983 1.0
Cl Cl80 2 0.4958 0.5410 0.1667 1.0
O O81 2 0.1266 0.4025 0.2628 1.0
O O82 2 0.1393 0.9412 0.7468 1.0
O O83 2 0.1831 0.0273 0.6307 1.0
]
|
[0.258,0.183,0.269,0.518,0.548,0.37,0.43,0.528,0.544,0.509,0.289,0.354,0.502,0.52,0.536,0.4,0.388,0.367,0.337,0.185,1.0,0.28,0.232,0.209,0.205,0.204,0.197,0.196,0.191,0.184,0.179,0.179,0.175,0.173,0.166,0.166,0.166,0.163,0.154,0.15]
|
COD
|
2021566
|
C20H19N3O6
|
data_[H76C80N12O24]
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 [13.5997]
_cell_length_b [9.0354]
_cell_length_c [17.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20(NO2)3]
_chemical_formula_sum '[H76 C80 N12 O24]'
_cell_volume [1932.4199]
_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 0.0374 0.2240 0.7364 1.0
H H1 4 0.0409 0.6360 0.0669 1.0
H H2 4 0.0679 0.0310 0.5919 1.0
H H3 4 0.0920 0.5830 0.1640 1.0
H H4 4 0.1145 0.0650 0.8561 1.0
H H5 4 0.1530 0.6810 0.5060 1.0
H H6 4 0.1613 0.7490 0.3403 1.0
H H7 4 0.1760 0.1140 0.4500 1.0
H H8 4 0.1959 0.0320 0.1729 1.0
H H9 4 0.2045 0.1790 0.0425 1.0
H H10 4 0.2290 0.1630 0.6987 1.0
H H11 4 0.2566 0.5280 0.3066 1.0
H H12 4 0.2742 0.6250 0.7942 1.0
H H13 4 0.3179 0.1280 0.8499 1.0
H H14 4 0.3200 0.0260 0.4280 1.0
H H15 4 0.3638 0.1740 0.7361 1.0
H H16 4 0.3775 0.0570 0.1044 1.0
H H17 4 0.3812 0.7440 0.0806 1.0
H H18 4 0.4928 0.1560 0.4898 1.0
C C19 4 0.0119 0.6076 0.4201 1.0
C C20 4 0.0132 0.6669 0.7471 1.0
C C21 4 0.0329 0.0752 0.8232 1.0
C C22 4 0.0352 0.5001 0.6514 1.0
C C23 4 0.0956 0.5677 0.1129 1.0
C C24 4 0.1270 0.6850 0.7913 1.0
C C25 4 0.1494 0.5208 0.6952 1.0
C C26 4 0.1949 0.6146 0.7647 1.0
C C27 4 0.2074 0.5909 0.1204 1.0
C C28 4 0.2475 0.1645 0.4787 1.0
C C29 4 0.2638 0.2148 0.0301 1.0
C C30 4 0.3005 0.1090 0.7275 1.0
C C31 4 0.3163 0.0484 0.8112 1.0
C C32 4 0.3312 0.1133 0.4633 1.0
C C33 4 0.3420 0.6823 0.1029 1.0
C C34 4 0.3657 0.1434 0.0672 1.0
C C35 4 0.3841 0.5692 0.1589 1.0
C C36 4 0.4324 0.1840 0.4995 1.0
C C37 4 0.4389 0.6235 0.4123 1.0
C C38 4 0.4506 0.1943 0.0516 1.0
N N39 4 0.2318 0.6951 0.0792 1.0
N N40 4 0.2983 0.5093 0.1703 1.0
N N41 4 0.4949 0.5149 0.1954 1.0
O O42 4 0.0439 0.1951 0.0653 1.0
O O43 4 0.1202 0.6012 0.4637 1.0
O O44 4 0.3685 0.6497 0.4331 1.0
O O45 4 0.4234 0.5229 0.3518 1.0
O O46 4 0.4384 0.0882 0.3176 1.0
O O47 4 0.4807 0.6005 0.7641 1.0
]
|
[0.275,0.306,0.227,0.246,0.505,0.338,0.199,0.315,0.199,0.457,0.501,0.335,0.25,0.892,0.334,0.595,0.461,0.812,0.841,0.412,1.0,0.9,0.833,0.739,0.414,0.361,0.349,0.339,0.293,0.276,0.257,0.231,0.23,0.223,0.214,0.204,0.204,0.203,0.199,0.197]
|
COD
|
2231952
|
C2H12CoCs2O14P4
|
data_[Cs2Co1P4H12C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3330]
_cell_length_b [7.4120]
_cell_length_c [7.6660]
_cell_angle_alpha [74.6210]
_cell_angle_beta [83.0640]
_cell_angle_gamma [86.4960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2CoP4H12(CO7)2]
_chemical_formula_sum '[Cs2 Co1 P4 H12 C2 O14]'
_cell_volume [398.6199]
_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
[
Cs Cs0 2 0.2846 0.9549 0.6929 1.0
Co Co1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.1962 0.7478 0.2515 1.0
P P3 2 0.2639 0.3425 0.2287 1.0
H H4 2 0.0480 0.2870 0.4170 1.0
H H5 2 0.1450 0.5990 0.0330 1.0
H H6 2 0.1560 0.9350 0.0020 0.5
H H7 2 0.1850 0.4100 0.7040 1.0
H H8 2 0.2390 0.0300 0.1160 0.5
H H9 2 0.3130 0.3830 0.8370 1.0
H H10 2 0.3570 0.6160 0.0460 1.0
C C11 2 0.2397 0.5858 0.1121 1.0
O O12 2 0.0107 0.7058 0.3621 1.0
O O13 2 0.0667 0.2706 0.3122 1.0
O O14 2 0.1822 0.9384 0.1036 1.0
O O15 2 0.2886 0.4437 0.7201 1.0
O O16 2 0.3336 0.2396 0.0861 1.0
O O17 2 0.3541 0.7427 0.3623 1.0
O O18 2 0.3857 0.3210 0.3786 1.0
]
|
[0.364,0.296,0.375,0.484,0.564,0.261,0.313,0.523,0.507,0.363,0.272,0.547,0.346,0.427,0.568,0.317,0.732,0.269,0.369,0.69,1.0,0.753,0.721,0.591,0.585,0.558,0.537,0.529,0.525,0.521,0.477,0.469,0.465,0.452,0.427,0.406,0.404,0.388,0.378,0.376]
|
COD
|
2210291
|
C4H12Cr2F2N2O5
|
data_[Cr8H48C16N8O20F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [11.6467]
_cell_length_b [7.8702]
_cell_length_c [10.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr2H12C4N2O5F2]
_chemical_formula_sum '[Cr8 H48 C16 N8 O20 F8]'
_cell_volume [993.6874]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2321 0.0024 0.3069 1.0
Cr Cr1 4 0.2731 0.5783 0.0817 1.0
H H2 4 0.0233 0.0506 0.1646 1.0
H H3 4 0.0410 0.7259 0.5474 1.0
H H4 4 0.0631 0.2235 0.5441 1.0
H H5 4 0.0807 0.6527 0.3519 1.0
H H6 4 0.1279 0.1303 0.8722 1.0
H H7 4 0.1616 0.0313 0.9947 1.0
H H8 4 0.3637 0.1635 0.8885 1.0
H H9 4 0.3767 0.6187 0.4313 1.0
H H10 4 0.3910 0.1082 0.0983 1.0
H H11 4 0.4277 0.5899 0.3140 1.0
H H12 4 0.4595 0.2263 0.5684 1.0
H H13 4 0.4972 0.1687 0.8752 1.0
C C14 4 0.0194 0.1813 0.0091 1.0
C C15 4 0.0974 0.0677 0.9400 1.0
C C16 4 0.4366 0.1155 0.9192 1.0
C C17 4 0.4553 0.1520 0.0551 1.0
N N18 4 0.0326 0.5844 0.3908 1.0
N N19 4 0.4366 0.5710 0.3957 1.0
O O20 4 0.1813 0.5539 0.1827 1.0
O O21 4 0.2233 0.1686 0.2210 1.0
O O22 4 0.2453 0.0755 0.4632 1.0
O O23 4 0.3438 0.6065 0.7772 1.0
O O24 4 0.4026 0.5526 0.1406 1.0
F F25 4 0.1143 0.6077 0.7828 1.0
F F26 4 0.2600 0.7353 0.5186 1.0
]
|
[0.282,0.182,0.304,0.251,0.365,0.304,0.512,0.282,0.799,0.518,0.56,0.323,0.276,0.311,0.418,0.304,0.822,0.42,0.836,0.43,1.0,0.553,0.459,0.448,0.401,0.381,0.373,0.327,0.304,0.264,0.25,0.237,0.23,0.215,0.201,0.2,0.196,0.181,0.175,0.174]
|
COD
|
2206809
|
Au2I6Rb2
|
data_[Rb4Au4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5942]
_cell_length_b [7.9320]
_cell_length_c [8.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbAuI3]
_chemical_formula_sum '[Rb4 Au4 I12]'
_cell_volume [816.9032]
_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
[
Rb Rb0 4 0.2328 0.5000 0.2357 1.0
Au Au1 2 0.0000 0.0000 0.0000 1.0
Au Au2 2 0.0000 0.5000 0.5000 1.0
I I3 8 0.0357 0.2344 0.8177 1.0
I I4 4 0.2172 0.5000 0.6493 1.0
]
|
[0.336,0.62,0.466,0.533,0.709,0.62,0.709,0.463,0.512,0.633,0.761,0.81,0.847,0.902,0.645,0.603,0.34,0.167,0.758,0.699,1.0,0.964,0.947,0.931,0.814,0.742,0.691,0.601,0.599,0.587,0.572,0.558,0.555,0.547,0.541,0.537,0.529,0.529,0.527,0.519]
|
COD
|
2105082
|
C12H9FN2O
|
data_[H72C96N16O8F8]
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 [Pbcn]
_cell_length_a [24.3381]
_cell_length_b [7.9334]
_cell_length_c [10.8791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C12N2OF]
_chemical_formula_sum '[H72 C96 N16 O8 F8]'
_cell_volume [2100.5789]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0002 0.2584 0.3642 1.0
H H1 8 0.0422 0.2640 0.8266 1.0
H H2 8 0.0869 0.1701 0.3064 1.0
H H3 8 0.1031 0.4771 0.7613 1.0
H H4 8 0.1237 0.1062 0.6571 1.0
H H5 8 0.1489 0.0873 0.4549 1.0
H H6 8 0.1848 0.2144 0.0160 1.0
H H7 8 0.1850 0.4771 0.1571 1.0
H H8 8 0.2343 0.2459 0.4093 1.0
C C9 8 0.0131 0.2309 0.5464 1.0
C C10 8 0.0259 0.2264 0.4230 1.0
C C11 8 0.0772 0.1735 0.3891 1.0
C C12 8 0.0850 0.3093 0.9722 1.0
C C13 8 0.0984 0.1373 0.5972 1.0
C C14 8 0.1141 0.1261 0.4764 1.0
C C15 8 0.1355 0.3402 0.8985 1.0
C C16 8 0.1358 0.4327 0.7916 1.0
C C17 8 0.1844 0.4598 0.7292 1.0
C C18 8 0.1847 0.2753 0.9429 1.0
C C19 8 0.2316 0.3920 0.7755 1.0
C C20 8 0.2329 0.2997 0.8805 1.0
N N21 8 0.0385 0.2770 0.9068 1.0
N N22 8 0.0490 0.1903 0.6336 1.0
O O23 8 0.0869 0.3102 0.0841 1.0
F F24 8 0.2205 0.0810 0.2142 1.0
]
|
[0.181,0.198,0.262,0.309,0.422,0.185,0.223,0.792,0.312,0.243,0.243,0.298,0.388,0.148,0.518,0.081,0.515,0.972,0.234,0.386,1.0,0.804,0.786,0.629,0.487,0.35,0.335,0.284,0.241,0.24,0.239,0.219,0.109,0.098,0.091,0.09,0.087,0.086,0.085,0.079]
|
COD
|
2230252
|
C37H31Br2Cl3P2Pt
|
data_[P8H124Pt4C148Br8Cl12]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2581]
_cell_length_b [14.5375]
_cell_length_c [20.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H31PtC37Br2Cl3]
_chemical_formula_sum '[P8 H124 Pt4 C148 Br8 Cl12]'
_cell_volume [3586.4250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0932 0.2540 0.8529 1.0
H H1 8 0.0203 0.0720 0.4592 1.0
H H2 8 0.0427 0.3715 0.0985 1.0
H H3 8 0.0621 0.3515 0.5706 1.0
H H4 8 0.0751 0.0994 0.9451 1.0
H H5 8 0.0882 0.4826 0.6392 1.0
H H6 8 0.0930 0.1720 0.2800 0.5
H H7 8 0.1057 0.0690 0.8146 1.0
H H8 8 0.1190 0.4225 0.7801 1.0
H H9 8 0.1405 0.1817 0.4214 1.0
H H10 8 0.1581 0.3226 0.4755 1.0
H H11 8 0.1743 0.2540 0.1009 1.0
H H12 8 0.1959 0.3419 0.9693 1.0
H H13 8 0.1979 0.4336 0.3031 1.0
H H14 8 0.2200 0.0964 0.5932 1.0
H H15 8 0.2259 0.0140 0.0087 1.0
H H16 8 0.2361 0.0481 0.3196 1.0
Pt Pt17 4 0.0000 0.2520 0.7500 1.0
C C18 8 0.0181 0.2287 0.9274 1.0
C C19 8 0.0281 0.1456 0.9611 1.0
C C20 8 0.0295 0.1287 0.4822 1.0
C C21 8 0.0326 0.1586 0.2592 0.5
C C22 8 0.0531 0.2943 0.5482 1.0
C C23 8 0.0996 0.1938 0.4595 1.0
C C24 8 0.1107 0.2770 0.4919 1.0
C C25 8 0.1145 0.3834 0.1160 1.0
C C26 8 0.1417 0.4701 0.1400 1.0
C C27 8 0.1516 0.4346 0.8228 1.0
C C28 8 0.1525 0.3667 0.8717 1.0
C C29 8 0.1771 0.0814 0.8327 1.0
C C30 8 0.1927 0.3134 0.1176 1.0
C C31 8 0.1973 0.3869 0.9352 1.0
C C32 8 0.1986 0.4796 0.3365 1.0
C C33 8 0.2025 0.1692 0.8563 1.0
C C34 8 0.2437 0.4725 0.9482 1.0
C C35 8 0.2453 0.4882 0.1649 1.0
C C36 8 0.2459 0.4613 0.3983 1.0
Br Br37 8 0.1775 0.2535 0.6993 1.0
Cl Cl38 8 0.0238 0.2661 0.2641 0.5
Cl Cl39 8 0.0603 0.0959 0.1902 1.0
]
|
[0.358,0.293,0.458,0.427,0.486,0.657,0.454,0.669,0.612,0.536,0.452,0.914,0.577,0.567,0.517,0.442,0.675,0.37,0.641,0.595,1.0,0.992,0.793,0.783,0.78,0.775,0.764,0.7,0.698,0.687,0.658,0.652,0.648,0.633,0.613,0.612,0.591,0.571,0.571,0.547]
|
COD
|
2014781
|
C8H24CuN2O8
|
data_[Cu2H48C16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4050]
_cell_length_b [8.8900]
_cell_length_c [11.8830]
_cell_angle_alpha [101.3900]
_cell_angle_beta [98.0500]
_cell_angle_gamma [92.7000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH24C8(NO4)2]
_chemical_formula_sum '[Cu2 H48 C16 N4 O16]'
_cell_volume [757.0450]
_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 0.1416 0.2927 0.1342 1.0
H H1 2 0.0171 0.3343 0.4378 0.26
H H2 2 0.0367 0.4562 0.3605 0.26
H H3 2 0.0370 0.9399 0.7467 0.26
H H4 2 0.0389 0.7076 0.5815 0.74
H H5 2 0.0420 0.3190 0.7169 1.0
H H6 2 0.0642 0.5972 0.6695 0.74
H H7 2 0.0719 0.0298 0.2613 0.74
H H8 2 0.0890 0.0709 0.3726 0.26
H H9 2 0.1145 0.6808 0.6799 0.26
H H10 2 0.1230 0.2100 0.6440 1.0
H H11 2 0.1403 0.7701 0.7084 0.74
H H12 2 0.1543 0.0916 0.3922 0.74
H H13 2 0.1696 0.0273 0.2563 0.26
H H14 2 0.2210 0.8040 0.4380 1.0
H H15 2 0.2422 0.4746 0.3848 0.74
H H16 2 0.2824 0.0747 0.2967 0.74
H H17 2 0.3108 0.3459 0.4507 0.74
H H18 2 0.3194 0.6168 0.2491 1.0
H H19 2 0.3360 0.2951 0.4387 0.26
H H20 2 0.3480 0.0120 0.5870 1.0
H H21 2 0.3487 0.6068 0.8463 1.0
H H22 2 0.3680 0.5866 0.1227 1.0
H H23 2 0.3782 0.5084 0.3639 0.26
H H24 2 0.3800 0.0980 0.6987 1.0
H H25 2 0.3820 0.0930 0.8970 1.0
H H26 2 0.3902 0.1886 0.3286 0.26
H H27 2 0.4030 0.8390 0.4320 1.0
H H28 2 0.4452 0.5819 0.6443 0.26
H H29 2 0.4460 0.9550 0.1140 1.0
H H30 2 0.4517 0.5679 0.6400 0.74
H H31 2 0.4557 0.7692 0.8714 1.0
H H32 2 0.4755 0.3839 0.7702 1.0
H H33 2 0.4895 0.2578 0.3045 0.74
H H34 2 0.4965 0.3456 0.0462 1.0
C C35 2 0.0080 0.3490 0.3595 0.26
C C36 2 0.0431 0.7006 0.6614 0.74
C C37 2 0.0474 0.4518 0.9511 1.0
C C38 2 0.0840 0.0884 0.2951 0.26
C C39 2 0.0946 0.9665 0.9929 1.0
C C40 2 0.1632 0.0998 0.3137 0.74
C C41 2 0.2822 0.3711 0.3748 0.74
C C42 2 0.3293 0.2804 0.3551 0.26
C C43 2 0.4028 0.5703 0.2000 1.0
C C44 2 0.4250 0.4143 0.3267 0.26
C C45 2 0.4491 0.3612 0.3142 0.74
C C46 2 0.4655 0.6628 0.8749 1.0
N N47 2 0.1339 0.2580 0.3001 1.0
N N48 2 0.3975 0.4020 0.1979 1.0
O O49 2 0.0222 0.4854 0.8534 1.0
O O50 2 0.0356 0.2642 0.6496 1.0
O O51 2 0.0943 0.8361 0.9287 1.0
O O52 2 0.1436 0.3470 0.9782 1.0
O O53 2 0.2341 0.0491 0.0468 1.0
O O54 2 0.3272 0.8131 0.4704 1.0
O O55 2 0.3569 0.0969 0.6284 1.0
O O56 2 0.4553 0.0784 0.8551 1.0
]
|
[0.472,0.148,0.448,0.4,0.302,0.185,0.35,0.182,0.155,0.484,0.373,0.385,0.426,0.188,0.255,0.422,0.345,0.085,0.476,0.446,1.0,0.876,0.864,0.772,0.71,0.706,0.695,0.616,0.535,0.522,0.474,0.472,0.471,0.469,0.441,0.387,0.385,0.385,0.341,0.338]
|
COD
|
2225994
|
C21H15NO3
|
data_[H60C84N4O12]
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 [11.4222]
_cell_length_b [7.9878]
_cell_length_c [16.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C21NO3]
_chemical_formula_sum '[H60 C84 N4 O12]'
_cell_volume [1516.6469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0034 0.6130 0.4466 1.0
H H1 4 0.0882 0.0766 0.8473 1.0
H H2 4 0.0911 0.0240 0.2336 1.0
H H3 4 0.1783 0.5190 0.5330 1.0
H H4 4 0.2586 0.6722 0.7699 1.0
H H5 4 0.2651 0.0760 0.6971 1.0
H H6 4 0.3124 0.5724 0.3831 1.0
H H7 4 0.3179 0.0046 0.5257 1.0
H H8 4 0.3326 0.7155 0.5752 1.0
H H9 4 0.3352 0.1880 0.0878 1.0
H H10 4 0.3433 0.1430 0.2259 1.0
H H11 4 0.3685 0.0150 0.3528 1.0
H H12 4 0.3974 0.2160 0.3549 1.0
H H13 4 0.4604 0.0940 0.4274 1.0
H H14 4 0.4947 0.6530 0.4695 1.0
C C15 4 0.0201 0.1537 0.8354 1.0
C C16 4 0.0269 0.1851 0.3660 1.0
C C17 4 0.0554 0.6487 0.9318 1.0
C C18 4 0.0582 0.0991 0.6219 1.0
C C19 4 0.0670 0.6882 0.4614 1.0
C C20 4 0.0688 0.5711 0.1540 1.0
C C21 4 0.0856 0.6008 0.7140 1.0
C C22 4 0.1391 0.1377 0.4224 1.0
C C23 4 0.1490 0.5349 0.9543 1.0
C C24 4 0.1706 0.6387 0.5131 1.0
C C25 4 0.1750 0.6255 0.2066 1.0
C C26 4 0.1805 0.7077 0.7348 1.0
C C27 4 0.2521 0.5846 0.0079 1.0
C C28 4 0.2622 0.7472 0.0369 1.0
C C29 4 0.3785 0.5675 0.2794 1.0
C C30 4 0.3835 0.5907 0.3612 1.0
C C31 4 0.4078 0.1539 0.1209 1.0
C C32 4 0.4110 0.1290 0.2026 1.0
C C33 4 0.4330 0.1020 0.3706 1.0
C C34 4 0.4817 0.5884 0.2472 1.0
C C35 4 0.4907 0.6353 0.4112 1.0
N N36 4 0.2697 0.5210 0.2280 1.0
O O37 4 0.1399 0.2028 0.6368 1.0
O O38 4 0.2202 0.2387 0.4412 1.0
O O39 4 0.4677 0.5657 0.1660 1.0
]
|
[0.345,0.368,0.232,0.296,0.413,0.232,0.196,0.447,0.532,0.268,0.736,0.436,0.268,0.168,0.171,0.688,0.275,0.374,0.645,0.35,1.0,0.51,0.437,0.417,0.25,0.236,0.207,0.196,0.169,0.163,0.14,0.14,0.139,0.138,0.137,0.136,0.121,0.118,0.118,0.115]
|
COD
|
1542601
|
C14H8ClF3N2O
|
data_[H16C28N4Cl2O2F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4998]
_cell_length_b [7.4286]
_cell_length_c [14.8289]
_cell_angle_alpha [84.8590]
_cell_angle_beta [86.7070]
_cell_angle_gamma [83.3130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C14N2ClOF3]
_chemical_formula_sum '[H16 C28 N4 Cl2 O2 F6]'
_cell_volume [707.4729]
_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 0.0453 0.2771 0.7073 1.0
H H1 2 0.1632 0.8041 0.8253 1.0
H H2 2 0.2005 0.2772 0.8437 1.0
H H3 2 0.2604 0.9330 0.2695 1.0
H H4 2 0.3278 0.3410 0.0918 1.0
H H5 2 0.3580 0.2656 0.9555 1.0
H H6 2 0.3728 0.4619 0.3876 1.0
H H7 2 0.4158 0.9324 0.4058 1.0
C C8 2 0.1850 0.2352 0.7123 1.0
C C9 2 0.2015 0.7391 0.6964 1.0
C C10 2 0.2575 0.7510 0.7832 1.0
C C11 2 0.2782 0.2351 0.7936 1.0
C C12 2 0.3014 0.1725 0.6387 1.0
C C13 2 0.3387 0.6607 0.6333 1.0
C C14 2 0.3987 0.8257 0.1138 1.0
C C15 2 0.4001 0.8903 0.2740 1.0
C C16 2 0.4111 0.3957 0.2579 1.0
C C17 2 0.4577 0.6825 0.8079 1.0
C C18 2 0.4658 0.4083 0.3452 1.0
C C19 2 0.4666 0.3037 0.1024 1.0
C C20 2 0.4866 0.1731 0.8015 1.0
C C21 2 0.4923 0.8903 0.3555 1.0
N N22 2 0.4152 0.7575 0.9613 1.0
N N23 2 0.4890 0.2335 0.9588 1.0
Cl Cl24 2 0.1811 0.1731 0.5371 1.0
O O25 2 0.2130 0.8740 0.1120 1.0
F F26 2 0.0103 0.8073 0.6707 1.0
F F27 2 0.2176 0.4665 0.2349 1.0
F F28 2 0.2764 0.6522 0.5490 1.0
]
|
[0.309,0.269,0.283,0.495,0.152,0.272,0.462,0.638,0.169,0.541,0.567,0.528,0.208,0.358,0.577,0.311,0.315,0.223,0.198,0.377,1.0,0.231,0.194,0.143,0.133,0.127,0.125,0.106,0.106,0.095,0.091,0.084,0.077,0.056,0.055,0.054,0.054,0.053,0.052,0.052]
|
COD
|
2200231
|
C16H40Mn2N12O8S4
|
data_[Mn2H40C16S4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [7.9690]
_cell_length_b [9.1110]
_cell_length_c [13.0760]
_cell_angle_alpha [94.3400]
_cell_angle_beta [96.8300]
_cell_angle_gamma [115.1600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH20C8S2(N3O2)2]
_chemical_formula_sum '[Mn2 H40 C16 S4 N12 O8]'
_cell_volume [844.7588]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.5000 0.0000 1.0
Mn Mn1 1 0.5000 0.0000 0.5000 1.0
H H2 2 0.0130 0.5430 0.7984 1.0
H H3 2 0.0499 0.0732 0.2171 1.0
H H4 2 0.0512 0.8040 0.0704 1.0
H H5 2 0.1309 0.1617 0.1233 1.0
H H6 2 0.1345 0.2940 0.9371 1.0
H H7 2 0.1450 0.4880 0.3792 1.0
H H8 2 0.1730 0.8980 0.2919 1.0
H H9 2 0.1931 0.6330 0.8499 1.0
H H10 2 0.2150 0.4360 0.3025 1.0
H H11 2 0.2388 0.1591 0.3883 1.0
H H12 2 0.3088 0.7359 0.6632 1.0
H H13 2 0.3343 0.8723 0.2473 1.0
H H14 2 0.3510 0.9054 0.7252 1.0
H H15 2 0.3802 0.1221 0.0546 1.0
H H16 2 0.4048 0.2100 0.6100 1.0
H H17 2 0.4054 0.7075 0.3813 1.0
H H18 2 0.4339 0.5620 0.7400 1.0
H H19 2 0.4418 0.3794 0.1491 1.0
H H20 2 0.4423 0.3030 0.4060 1.0
H H21 2 0.4601 0.0083 0.1040 1.0
C C22 2 0.0528 0.7653 0.4742 1.0
C C23 2 0.1634 0.1252 0.1873 1.0
C C24 2 0.2858 0.9516 0.2618 1.0
C C25 2 0.3508 0.2099 0.3571 1.0
C C26 2 0.4032 0.8287 0.7111 1.0
C C27 2 0.4101 0.0862 0.1193 1.0
C C28 2 0.4509 0.6907 0.1123 1.0
C C29 2 0.4729 0.3427 0.2133 1.0
S S30 2 0.1616 0.3769 0.5581 1.0
S S31 2 0.3321 0.2145 0.8271 1.0
N N32 2 0.2048 0.8659 0.4968 1.0
N N33 2 0.2372 0.0051 0.1637 1.0
N N34 2 0.2969 0.6259 0.0714 1.0
N N35 2 0.3028 0.2680 0.2608 1.0
N N36 2 0.4284 0.0908 0.3382 1.0
N N37 2 0.4467 0.7720 0.8089 1.0
O O38 2 0.0396 0.2770 0.9627 1.0
O O39 2 0.0833 0.5779 0.8544 1.0
O O40 2 0.1863 0.5071 0.3248 1.0
O O41 2 0.4996 0.2109 0.5915 1.0
]
|
[0.236,0.359,0.22,0.439,0.442,0.262,0.373,0.146,0.596,0.39,0.407,0.491,0.462,0.499,0.252,0.481,0.151,0.489,0.468,0.415,1.0,0.791,0.731,0.664,0.512,0.462,0.313,0.307,0.28,0.255,0.233,0.23,0.224,0.213,0.2,0.188,0.184,0.181,0.176,0.173]
|
COD
|
2211731
|
C32H31N3O4S
|
data_[H124C128S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.6480]
_cell_length_b [12.2780]
_cell_length_c [26.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H31C32SN3O4]
_chemical_formula_sum '[H124 C128 S4 N12 O16]'
_cell_volume [2786.8041]
_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 0.0105 0.6374 0.6142 1.0
H H1 4 0.0141 0.4054 0.6029 1.0
H H2 4 0.0146 0.1751 0.5394 1.0
H H3 4 0.0373 0.1195 0.0567 1.0
H H4 4 0.0383 0.4695 0.6555 1.0
H H5 4 0.0480 0.3045 0.3133 1.0
H H6 4 0.0484 0.6984 0.8031 1.0
H H7 4 0.0627 0.8083 0.2927 1.0
H H8 4 0.0670 0.9714 0.7727 1.0
H H9 4 0.0690 0.3878 0.8453 1.0
H H10 4 0.0824 0.3896 0.1426 1.0
H H11 4 0.0991 0.5346 0.3775 1.0
H H12 4 0.0992 0.3048 0.9608 1.0
H H13 4 0.1105 0.0911 0.7922 1.0
H H14 4 0.1175 0.0145 0.4090 1.0
H H15 4 0.1308 0.2952 0.0673 1.0
H H16 4 0.1415 0.8647 0.5673 1.0
H H17 4 0.1427 0.5692 0.5858 1.0
H H18 4 0.1450 0.3843 0.5107 1.0
H H19 4 0.1592 0.8196 0.1271 1.0
H H20 4 0.1762 0.8137 0.6654 1.0
H H21 4 0.1963 0.2763 0.7068 1.0
H H22 4 0.1999 0.5303 0.2945 1.0
H H23 4 0.2002 0.0499 0.5653 1.0
H H24 4 0.2135 0.5699 0.4861 1.0
H H25 4 0.2161 0.0321 0.7503 1.0
H H26 4 0.2284 0.9076 0.4750 1.0
H H27 4 0.2340 0.7151 0.7394 1.0
H H28 4 0.2368 0.1468 0.9208 1.0
H H29 4 0.2374 0.7139 -0.0000 1.0
H H30 4 0.2474 0.0841 0.4382 1.0
C C31 4 0.0101 0.5997 0.9600 1.0
C C32 4 0.0165 0.9710 0.8776 1.0
C C33 4 0.0168 0.0450 0.2673 1.0
C C34 4 0.0186 0.1575 0.0877 1.0
C C35 4 0.0246 0.7373 0.7728 1.0
C C36 4 0.0305 0.5720 0.5931 1.0
C C37 4 0.0410 0.7689 0.3230 1.0
C C38 4 0.0441 0.3176 0.1383 1.0
C C39 4 0.0454 0.3496 0.8148 1.0
C C40 4 0.0637 0.6073 0.3734 1.0
C C41 4 0.0665 0.9157 0.5559 1.0
C C42 4 0.0675 0.2677 0.3467 1.0
C C43 4 0.0688 0.7766 0.1144 1.0
C C44 4 0.0731 0.2616 0.0938 1.0
C C45 4 0.0766 0.3805 0.9601 1.0
C C46 4 0.0846 0.6522 0.1222 1.0
C C47 4 0.0944 0.6628 0.3286 1.0
C C48 4 0.1003 0.8050 0.6912 1.0
C C49 4 0.1005 0.0254 0.5552 1.0
C C50 4 0.1039 0.0685 0.3129 1.0
C C51 4 0.1215 0.2834 0.7331 1.0
C C52 4 0.1288 0.3246 0.4374 1.0
C C53 4 0.1349 0.7474 0.7352 1.0
C C54 4 0.1524 0.0210 0.7808 1.0
C C55 4 0.1560 0.5659 0.9743 1.0
C C56 4 0.1577 0.3399 0.7774 1.0
C C57 4 0.1857 0.6091 0.2862 1.0
C C58 4 0.1879 0.4550 0.9751 1.0
C C59 4 0.2141 0.0831 0.9427 1.0
C C60 4 0.2171 0.3531 0.4853 1.0
C C61 4 0.2296 0.0198 0.4162 1.0
C C62 4 0.2490 0.9730 0.8221 1.0
S S63 4 0.2369 0.3150 0.3798 1.0
N N64 4 0.0164 0.8081 0.0642 1.0
N N65 4 0.0415 0.1491 0.3463 1.0
N N66 4 0.1839 0.9692 0.8688 1.0
O O67 4 0.0362 0.9708 0.2372 1.0
O O68 4 0.0529 0.0803 0.9533 1.0
O O69 4 0.1004 0.6181 0.2390 1.0
O O70 4 0.1713 0.5817 0.1076 1.0
]
|
[0.227,0.267,0.253,0.228,0.136,0.22,0.343,0.165,0.225,0.288,0.239,0.196,0.333,0.333,0.56,0.56,0.343,0.12,0.463,0.446,1.0,0.763,0.528,0.424,0.385,0.384,0.297,0.276,0.261,0.216,0.203,0.199,0.156,0.151,0.142,0.142,0.14,0.138,0.132,0.131]
|
COD
|
2216993
|
C44H42Cl2N4P2Ru
|
data_[P8H168Ru4C176N16Cl8]
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
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.0622]
_cell_length_b [18.0167]
_cell_length_c [25.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [P2H42RuC44(N2Cl)2]
_chemical_formula_sum '[P8 H168 Ru4 C176 N16 Cl8]'
_cell_volume [4184.3076]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0069 0.4995 0.2936 1.0
P P1 4 0.0417 0.0510 0.3877 1.0
H H2 4 0.0054 0.7095 0.1195 1.0
H H3 4 0.0058 0.8139 0.9195 1.0
Ru Ru4 4 0.0134 0.0254 0.2976 1.0
H H5 4 0.0135 0.0844 0.7124 1.0
H H6 4 0.0237 0.0955 0.8368 1.0
H H7 4 0.0241 0.3401 0.6890 1.0
H H8 4 0.0274 0.4289 0.4938 1.0
H H9 4 0.0278 0.9164 0.7848 1.0
H H10 4 0.0428 0.3522 0.7505 1.0
H H11 4 0.0439 0.6407 0.6150 1.0
H H12 4 0.0441 0.7432 0.3705 1.0
H H13 4 0.0473 0.3092 0.9962 1.0
H H14 4 0.0631 0.5255 0.5529 1.0
H H15 4 0.0650 0.0602 0.6247 1.0
H H16 4 0.0825 0.6613 0.0360 1.0
H H17 4 0.0852 0.9546 0.1023 1.0
H H18 4 0.0988 0.3940 0.9923 1.0
H H19 4 0.1073 0.6963 0.9043 1.0
H H20 4 0.1138 0.0480 0.4967 1.0
H H21 4 0.1175 0.5120 0.9291 1.0
H H22 4 0.1257 0.3389 0.9442 1.0
H H23 4 0.1266 0.6409 0.6702 1.0
H H24 4 0.1289 0.8653 0.2469 1.0
H H25 4 0.1346 0.8433 0.6286 1.0
H H26 4 0.1365 0.6348 0.3339 1.0
H H27 4 0.1402 0.2855 0.2419 1.0
H H28 4 0.1431 0.3141 0.3845 1.0
H H29 4 0.1517 0.5174 0.3956 1.0
H H30 4 0.1545 0.9197 0.9156 1.0
H H31 4 0.1724 0.9023 0.3775 1.0
H H32 4 0.1764 0.1471 0.0219 1.0
H H33 4 0.1995 0.3348 0.4875 1.0
H H34 4 0.2038 0.8509 0.0670 1.0
H H35 4 0.2055 0.7558 0.7329 1.0
H H36 4 0.2059 0.1775 0.9350 1.0
H H37 4 0.2061 0.2540 0.1108 1.0
H H38 4 0.2147 0.2440 0.6208 1.0
H H39 4 0.2209 0.5594 0.7542 1.0
H H40 4 0.2235 0.4713 0.1041 1.0
H H41 4 0.2238 0.9530 0.6669 1.0
H H42 4 0.2348 0.9664 0.5531 1.0
H H43 4 0.2477 0.7251 0.7895 1.0
H H44 4 0.2493 0.2370 0.7105 1.0
C C45 4 0.0206 0.2031 0.1368 1.0
C C46 4 0.0301 0.6404 0.6530 1.0
C C47 4 0.0302 0.5498 0.8616 1.0
C C48 4 0.0343 0.6386 0.3416 1.0
C C49 4 0.0459 0.3765 0.7163 1.0
C C50 4 0.0542 0.2060 0.8313 1.0
C C51 4 0.0592 0.0792 0.1689 1.0
C C52 4 0.0606 0.5641 0.8096 1.0
C C53 4 0.0940 0.9206 0.1786 1.0
C C54 4 0.0962 0.2044 0.3888 1.0
C C55 4 0.1078 0.8092 0.9117 1.0
C C56 4 0.1136 0.4301 0.5149 1.0
C C57 4 0.1177 0.9158 0.1246 1.0
C C58 4 0.1228 0.3429 0.9824 1.0
C C59 4 0.1296 0.5655 0.0751 1.0
C C60 4 0.1328 0.9840 0.4309 1.0
C C61 4 0.1351 0.4874 0.5496 1.0
C C62 4 0.1380 0.5206 0.8933 1.0
C C63 4 0.1440 0.8630 0.2102 1.0
C C64 4 0.1446 0.1817 0.2701 1.0
C C65 4 0.1507 0.0022 0.4838 1.0
C C66 4 0.1539 0.1341 0.3986 1.0
C C67 4 0.1541 0.6232 0.0400 1.0
C C68 4 0.1677 0.7393 0.9026 1.0
C C69 4 0.1690 0.2095 0.1258 1.0
C C70 4 0.1847 0.2666 0.3910 1.0
C C71 4 0.1853 0.9161 0.4129 1.0
C C72 4 0.1887 0.8542 0.1036 1.0
C C73 4 0.1917 0.4823 0.3209 1.0
C C74 4 0.1928 0.4078 0.7077 1.0
C C75 4 0.1965 0.8721 0.9096 1.0
C C76 4 0.1999 0.5486 0.7898 1.0
C C77 4 0.2103 0.0863 0.1588 1.0
C C78 4 0.2135 0.2524 0.2576 1.0
C C79 4 0.2161 0.8018 0.1886 1.0
C C80 4 0.2165 0.3750 0.5107 1.0
C C81 4 0.2222 0.9535 0.5175 1.0
C C82 4 0.2245 0.4962 0.3735 1.0
C C83 4 0.2249 0.1137 0.9990 1.0
C C84 4 0.2357 0.6769 0.5035 1.0
C C85 4 0.2367 0.8481 0.6365 1.0
C C86 4 0.2371 0.7979 0.1355 1.0
C C87 4 0.2373 0.5106 0.0799 1.0
C C88 4 0.2430 0.1315 0.9475 1.0
N N89 4 0.0930 0.1261 0.2802 1.0
N N90 4 0.1221 0.2562 0.8211 1.0
N N91 4 0.1260 0.6924 0.5198 1.0
N N92 4 0.1935 0.5665 0.2031 1.0
Cl Cl93 4 0.0787 0.4025 0.1809 1.0
Cl Cl94 4 0.2322 0.0140 0.7947 1.0
]
|
[0.109,0.389,0.115,0.237,0.329,0.405,0.159,0.276,0.231,0.348,0.159,0.349,0.349,0.383,0.353,0.383,0.504,0.504,0.405,0.25,1.0,0.967,0.729,0.577,0.392,0.353,0.348,0.325,0.324,0.323,0.316,0.277,0.268,0.267,0.256,0.25,0.248,0.243,0.242,0.215]
|
COD
|
2208809
|
C36H26Cl4Fe2N12O3
|
data_[Fe8H104C144N48Cl16O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8726]
_cell_length_b [15.8656]
_cell_length_c [22.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2H26C36N12Cl4O3]
_chemical_formula_sum '[Fe8 H104 C144 N48 Cl16 O12]'
_cell_volume [3917.9926]
_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 0.3467 0.1983 0.2735 1.0
Fe Fe1 4 0.4961 0.7191 0.3577 1.0
H H2 4 0.0002 0.1838 0.8445 1.0
H H3 4 0.0067 0.0012 0.3357 1.0
H H4 4 0.0200 0.0752 0.7527 1.0
H H5 4 0.0416 0.2212 0.1259 1.0
H H6 4 0.0667 0.7233 0.2291 1.0
H H7 4 0.0929 0.5363 0.6665 1.0
H H8 4 0.1007 0.6717 0.8594 1.0
H H9 4 0.1351 0.5696 0.9312 1.0
H H10 4 0.1366 0.0574 0.8758 1.0
H H11 4 0.1448 0.2174 0.0389 1.0
H H12 4 0.1535 0.5505 0.4468 1.0
H H13 4 0.2155 0.0259 0.6004 1.0
H H14 4 0.2314 0.6339 0.2132 1.0
H H15 4 0.2335 0.0738 0.1763 1.0
H H16 4 0.2598 0.0515 0.7942 1.0
H H17 4 0.2866 0.5068 0.0075 1.0
H H18 4 0.3004 0.1394 0.6531 1.0
H H19 4 0.3250 0.6395 0.1226 1.0
H H20 4 0.3320 0.5763 0.8721 1.0
H H21 4 0.3637 0.5620 0.6471 1.0
H H22 4 0.3750 0.0050 0.3719 1.0
H H23 4 0.3903 0.1418 0.9682 1.0
H H24 4 0.3988 0.5588 0.2866 1.0
H H25 4 0.4412 0.6620 0.7148 1.0
H H26 4 0.4461 0.0745 0.4709 1.0
H H27 4 0.4474 0.5509 0.5546 1.0
C C28 4 0.0262 0.2369 0.5966 1.0
C C29 4 0.0369 0.5297 0.7505 1.0
C C30 4 0.0533 0.0147 0.3028 1.0
C C31 4 0.0575 0.6736 0.8946 1.0
C C32 4 0.0629 0.1778 0.5048 1.0
C C33 4 0.0681 0.7192 0.6490 1.0
C C34 4 0.0778 0.6134 0.9374 1.0
C C35 4 0.0870 0.2392 0.5457 1.0
C C36 4 0.1042 0.5072 0.7029 1.0
C C37 4 0.1067 0.7250 0.1930 1.0
C C38 4 0.1326 0.1794 0.4499 1.0
C C39 4 0.1390 0.0788 0.3061 1.0
C C40 4 0.1651 0.1308 0.3593 1.0
C C41 4 0.1879 0.0581 0.2091 1.0
C C42 4 0.1932 0.0124 0.8718 1.0
C C43 4 0.2031 0.6726 0.1836 1.0
C C44 4 0.2035 0.5508 0.4138 1.0
C C45 4 0.2174 0.7351 0.0890 1.0
C C46 4 0.2592 0.6764 0.1305 1.0
C C47 4 0.2662 0.0092 0.8237 1.0
C C48 4 0.2793 0.0582 0.5846 1.0
C C49 4 0.2813 0.7458 0.0335 1.0
C C50 4 0.2825 0.2382 0.3990 1.0
C C51 4 0.2884 0.6143 0.4066 1.0
C C52 4 0.3111 0.6827 0.4499 1.0
C C53 4 0.3217 0.0386 0.5299 1.0
C C54 4 0.3311 0.1257 0.6160 1.0
C C55 4 0.3487 0.5568 0.3196 1.0
C C56 4 0.3846 0.2026 0.8892 1.0
C C57 4 0.4159 0.0861 0.5085 1.0
C C58 4 0.4262 0.1448 0.9311 1.0
C C59 4 0.4291 0.5980 0.6371 1.0
C C60 4 0.4313 0.7039 0.9744 1.0
C C61 4 0.4655 0.1510 0.5429 1.0
C C62 4 0.4757 0.6577 0.6774 1.0
C C63 4 0.4784 0.5913 0.5824 1.0
N N64 4 0.0181 0.6148 0.9887 1.0
N N65 4 0.1008 0.1239 0.4072 1.0
N N66 4 0.1226 0.7128 0.5976 1.0
N N67 4 0.2068 0.1002 0.2600 1.0
N N68 4 0.2227 0.2379 0.4480 1.0
N N69 4 0.2465 0.6898 0.4979 1.0
N N70 4 0.2569 0.1860 0.3536 1.0
N N71 4 0.3605 0.6174 0.3600 1.0
N N72 4 0.3732 0.6903 0.0238 1.0
N N73 4 0.4018 0.7346 0.4365 1.0
N N74 4 0.4217 0.1716 0.5960 1.0
N N75 4 0.4318 0.2093 0.8355 1.0
Cl Cl76 4 0.1846 0.2013 0.7488 1.0
Cl Cl77 4 0.3332 0.6957 0.8133 1.0
Cl Cl78 4 0.3707 0.1246 0.0850 1.0
Cl Cl79 4 0.4812 0.0885 0.3108 1.0
O O80 4 0.1079 0.0480 0.0617 0.293
O O81 4 0.3334 0.5296 0.8931 1.0
O O82 4 0.4214 0.2111 0.2070 1.0
O O83 4 0.0181 0.5703 0.5462 0.707
]
|
[0.297,0.278,0.124,0.39,0.444,0.515,0.442,0.324,0.488,0.143,0.191,0.474,0.245,0.279,0.311,0.348,0.275,0.367,0.213,0.499,1.0,0.668,0.473,0.35,0.306,0.278,0.278,0.259,0.243,0.22,0.216,0.21,0.201,0.201,0.195,0.15,0.144,0.139,0.134,0.125]
|
COD
|
2237838
|
C28H24N4O2S2
|
data_[H48C56S4N8O4]
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 [9.3986]
_cell_length_b [10.3793]
_cell_length_c [12.6207]
_cell_angle_alpha [80.7350]
_cell_angle_beta [81.9590]
_cell_angle_gamma [77.9990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C14SN2O]
_chemical_formula_sum '[H48 C56 S4 N8 O4]'
_cell_volume [1181.3003]
_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 0.0011 0.7560 0.6846 1.0
H H1 2 0.0122 0.2069 0.7687 1.0
H H2 2 0.0268 0.2925 0.0755 1.0
H H3 2 0.0395 0.8801 0.3073 1.0
H H4 2 0.0536 0.4555 0.2856 1.0
H H5 2 0.0841 0.0897 0.4613 1.0
H H6 2 0.1254 0.0970 0.1815 1.0
H H7 2 0.1383 0.4578 0.9222 1.0
H H8 2 0.1445 0.8354 0.2031 1.0
H H9 2 0.1697 0.6267 0.3492 1.0
H H10 2 0.1897 0.5623 0.8239 1.0
H H11 2 0.1959 0.0811 0.8730 1.0
H H12 2 0.2161 0.1500 0.5816 1.0
H H13 2 0.2456 0.3360 0.7859 1.0
H H14 2 0.2995 0.8849 0.9766 1.0
H H15 2 0.3561 0.3015 0.8761 1.0
H H16 2 0.3646 0.1013 0.0538 1.0
H H17 2 0.3834 0.9565 0.5503 1.0
H H18 2 0.3886 0.5609 0.9126 1.0
H H19 2 0.4028 0.3025 0.0915 1.0
H H20 2 0.4250 0.9042 0.1734 1.0
H H21 2 0.4759 0.0911 0.6691 1.0
H H22 2 0.4803 0.3295 0.6994 1.0
H H23 2 0.4866 0.5706 0.2272 1.0
C C24 2 0.0192 0.7827 0.9134 1.0
C C25 2 0.0252 0.0111 0.8346 1.0
C C26 2 0.0391 0.1006 0.1490 1.0
C C27 2 0.0426 0.8634 0.2327 1.0
C C28 2 0.0546 0.2691 0.3632 1.0
C C29 2 0.0857 0.3947 0.3461 1.0
C C30 2 0.1046 0.1770 0.4511 1.0
C C31 2 0.1470 0.7785 0.9597 1.0
C C32 2 0.1514 0.0052 0.8826 1.0
C C33 2 0.1656 0.4335 0.4187 1.0
C C34 2 0.1829 0.2127 0.5225 1.0
C C35 2 0.1977 0.5627 0.4091 1.0
C C36 2 0.2128 0.8887 0.9447 1.0
C C37 2 0.2139 0.3423 0.5080 1.0
C C38 2 0.2249 0.4865 0.8782 1.0
C C39 2 0.2686 0.5959 0.4852 1.0
C C40 2 0.3132 0.3727 0.8211 1.0
C C41 2 0.3138 0.4965 0.5730 1.0
C C42 2 0.3796 0.7608 0.5852 1.0
C C43 2 0.4057 0.1040 0.1179 1.0
C C44 2 0.4076 0.8799 0.6016 1.0
C C45 2 0.4161 0.6463 0.6642 1.0
C C46 2 0.4293 0.2234 0.1396 1.0
C C47 2 0.4364 0.4081 0.7361 1.0
C C48 2 0.4418 0.9857 0.1895 1.0
C C49 2 0.4720 0.8906 0.6939 1.0
C C50 2 0.4931 0.2276 0.2337 1.0
C C51 2 0.4989 0.0116 0.7176 1.0
S S52 2 0.2284 0.6294 0.0342 1.0
S S53 2 0.3009 0.7581 0.4686 1.0
N N54 2 0.2883 0.3750 0.5826 1.0
N N55 2 0.3135 0.5297 0.9486 1.0
N N56 2 0.3884 0.5219 0.6539 1.0
N N57 2 0.4766 0.6539 0.7503 1.0
O O58 2 0.1129 0.5682 0.0945 1.0
O O59 2 0.3384 0.6597 0.0894 1.0
]
|
[0.269,0.254,0.287,0.548,0.358,0.235,0.331,0.489,0.246,0.504,0.22,0.51,0.431,0.221,0.509,0.404,0.566,0.431,0.553,0.234,1.0,0.585,0.367,0.362,0.36,0.309,0.289,0.287,0.264,0.232,0.232,0.222,0.218,0.217,0.215,0.209,0.197,0.195,0.177,0.172]
|
COD
|
2228053
|
C24H42Cu2N4Si2
|
data_[Cu2Si2H42C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3609]
_cell_length_b [8.4384]
_cell_length_c [10.9860]
_cell_angle_alpha [94.6710]
_cell_angle_beta [97.8580]
_cell_angle_gamma [113.8240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuSiH21(C6N)2]
_chemical_formula_sum '[Cu2 Si2 H42 C24 N4]'
_cell_volume [694.3553]
_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
[
Si Si0 2 0.2862 0.7433 0.8163 1.0
Cu Cu1 2 0.3566 0.0214 0.0299 1.0
H H2 2 0.0039 0.7283 0.9465 1.0
H H3 2 0.0229 0.1010 0.0784 1.0
H H4 2 0.0325 0.5928 0.6568 1.0
H H5 2 0.0611 0.2493 0.1907 1.0
H H6 2 0.0977 0.5351 0.9265 1.0
H H7 2 0.1395 0.9712 0.7070 1.0
H H8 2 0.1741 0.2127 0.5401 1.0
H H9 2 0.1771 0.9469 0.4763 1.0
H H10 2 0.1774 0.1156 0.8220 1.0
H H11 2 0.1874 0.5400 0.6302 1.0
H H12 2 0.1911 0.7215 0.5996 1.0
H H13 2 0.2527 0.4825 0.9000 1.0
H H14 2 0.2549 0.7647 0.3580 1.0
H H15 2 0.2649 0.8015 0.2195 1.0
H H16 2 0.2902 0.6345 0.0094 1.0
H H17 2 0.3100 0.4483 0.4380 1.0
H H18 2 0.3377 0.0905 0.7750 1.0
H H19 2 0.4064 0.4918 0.7511 1.0
H H20 2 0.4067 0.4399 0.1589 1.0
H H21 2 0.4422 0.8582 0.3183 1.0
H H22 2 0.4487 0.5722 0.2821 1.0
C C23 2 0.0142 0.8117 0.8889 1.0
C C24 2 0.1590 0.6366 0.6565 1.0
C C25 2 0.2158 0.0308 0.7866 1.0
C C26 2 0.2242 0.5790 0.9263 1.0
C C27 2 0.2304 0.2002 0.4739 1.0
C C28 2 0.2341 0.0430 0.4361 1.0
C C29 2 0.3113 0.3398 0.4127 1.0
C C30 2 0.3192 0.0214 0.3406 1.0
C C31 2 0.3204 0.8459 0.3060 1.0
C C32 2 0.3943 0.3231 0.3145 1.0
C C33 2 0.4052 0.1635 0.2792 1.0
C C34 2 0.4673 0.4741 0.2450 1.0
N N35 2 0.2045 0.9001 0.8725 1.0
N N36 2 0.4943 0.1451 0.1817 1.0
]
|
[0.146,0.293,0.294,0.17,0.369,0.129,0.389,0.447,0.46,0.472,0.391,0.332,0.432,0.417,0.386,0.407,0.362,0.662,0.471,0.263,1.0,0.536,0.527,0.516,0.51,0.504,0.491,0.483,0.382,0.374,0.372,0.359,0.354,0.351,0.35,0.349,0.347,0.345,0.314,0.311]
|
COD
|
2011041
|
C4H14NO4P
|
data_[P8H112C32N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2250]
_cell_length_b [24.8770]
_cell_length_c [11.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH14C4NO4]
_chemical_formula_sum '[P8 H112 C32 N8 O32]'
_cell_volume [1644.0775]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1595 0.1887 0.4038 1.0
P P1 4 0.3299 0.6922 0.5922 1.0
H H2 4 0.0240 0.2471 0.4730 1.0
H H3 4 0.0680 0.1823 0.7470 1.0
H H4 4 0.0920 0.5320 0.9570 1.0
H H5 4 0.0970 0.6339 0.9610 1.0
H H6 4 0.1030 0.0836 0.7520 1.0
H H7 4 0.1070 0.5227 0.2540 1.0
H H8 4 0.1180 0.0488 0.3770 1.0
H H9 4 0.1200 0.0230 0.2610 1.0
H H10 4 0.1200 0.5823 0.7550 1.0
H H11 4 0.1350 0.7074 0.8840 1.0
H H12 4 0.1550 0.6829 0.7780 1.0
H H13 4 0.1800 0.6537 0.4090 1.0
H H14 4 0.1800 0.0335 0.0420 1.0
H H15 4 0.1890 0.1354 0.0500 1.0
H H16 4 0.3100 0.5308 0.9630 1.0
H H17 4 0.3190 0.6313 0.9710 1.0
H H18 4 0.3610 0.5476 0.6190 1.0
H H19 4 0.3690 0.1526 0.5940 1.0
H H20 4 0.3790 0.1326 0.0280 1.0
H H21 4 0.3840 0.0324 0.0350 1.0
H H22 4 0.3860 0.6800 0.2640 1.0
H H23 4 0.3900 0.5821 0.2560 1.0
H H24 4 0.3920 0.5220 0.7460 1.0
H H25 4 0.3980 0.2420 0.8790 1.0
H H26 4 0.4000 0.2089 0.1310 1.0
H H27 4 0.4060 0.0248 0.7620 1.0
H H28 4 0.4070 0.0813 0.2570 1.0
H H29 4 0.4320 0.1827 0.2540 1.0
C C30 4 0.0611 0.0205 0.3127 1.0
C C31 4 0.0646 0.5815 0.8116 1.0
C C32 4 0.1455 0.5304 0.9011 1.0
C C33 4 0.1534 0.6308 0.9061 1.0
C C34 4 0.3432 0.0311 0.0977 1.0
C C35 4 0.3513 0.1315 0.0990 1.0
C C36 4 0.4320 0.5205 0.6833 1.0
C C37 4 0.4446 0.0815 0.1903 1.0
N N38 4 0.0872 0.6811 0.8202 1.0
N N39 4 0.4609 0.1807 0.1888 1.0
O O40 4 0.0821 0.6713 0.2230 1.0
O O41 4 0.1492 0.2429 0.4694 1.0
O O42 4 0.1871 0.7431 0.5254 1.0
O O43 4 0.2178 0.6452 0.4801 1.0
O O44 4 0.2561 0.1450 0.5245 1.0
O O45 4 0.3293 0.1988 0.3717 1.0
O O46 4 0.3592 0.6734 0.7250 1.0
O O47 4 0.4259 0.2029 0.8722 1.0
]
|
[0.079,0.674,0.439,0.296,0.299,0.432,0.215,0.158,0.631,0.623,0.941,0.68,0.434,0.428,0.586,0.368,0.533,0.296,0.181,0.35,1.0,0.623,0.6,0.572,0.569,0.53,0.51,0.497,0.487,0.481,0.38,0.38,0.358,0.354,0.348,0.326,0.299,0.293,0.292,0.286]
|
COD
|
2008406
|
C14H14O2S
|
data_[H56C56S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3176]
_cell_length_b [8.9755]
_cell_length_c [17.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C14SO2]
_chemical_formula_sum '[H56 C56 S4 O8]'
_cell_volume [1173.8796]
_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 0.6830 0.7545 1.0
H H1 4 0.0440 0.1630 0.9884 1.0
H H2 4 0.0620 0.0920 0.5672 1.0
H H3 4 0.1120 0.5660 0.4018 1.0
H H4 4 0.1430 0.0300 0.1469 1.0
H H5 4 0.1570 0.6070 0.1491 1.0
H H6 4 0.1930 0.5069 0.2848 1.0
H H7 4 0.2420 0.6490 0.9534 1.0
H H8 4 0.2820 0.6540 0.5839 1.0
H H9 4 0.3640 0.2390 0.0052 1.0
H H10 4 0.4580 0.6950 0.2118 1.0
H H11 4 0.4810 0.5260 0.8956 1.0
H H12 4 0.4880 0.0510 0.8064 1.0
H H13 4 0.4970 0.0151 0.9311 1.0
C C14 4 0.0160 0.5779 0.1420 1.0
C C15 4 0.0356 0.5395 0.9061 1.0
C C16 4 0.0930 0.0392 0.8874 1.0
C C17 4 0.1076 0.2123 0.7728 1.0
C C18 4 0.1198 0.1505 0.3219 1.0
C C19 4 0.1463 0.1363 0.9530 1.0
C C20 4 0.1961 0.0787 0.8174 1.0
C C21 4 0.2174 0.5795 0.9185 1.0
C C22 4 0.3030 0.1108 0.3349 1.0
C C23 4 0.3190 0.1754 0.9670 1.0
C C24 4 0.3538 0.5030 0.8837 1.0
C C25 4 0.4012 0.1241 0.8338 1.0
C C26 4 0.4200 0.2213 0.2959 1.0
C C27 4 0.4641 0.1221 0.9179 1.0
S S28 4 0.2853 0.2489 0.7069 1.0
O O29 4 0.1001 0.5507 0.6290 1.0
O O30 4 0.3753 0.7086 0.5672 1.0
]
|
[0.313,0.174,0.155,0.201,0.419,0.276,0.401,0.289,0.481,0.511,0.514,0.478,0.258,0.168,0.221,0.34,0.35,0.21,0.355,0.307,1.0,0.784,0.574,0.531,0.468,0.441,0.423,0.42,0.42,0.41,0.405,0.381,0.353,0.347,0.328,0.29,0.289,0.269,0.257,0.246]
|
COD
|
2222962
|
C15H11NO2S
|
data_[H44C60S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8580]
_cell_length_b [14.0780]
_cell_length_c [18.6840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C15SNO2]
_chemical_formula_sum '[H44 C60 S4 N4 O8]'
_cell_volume [1277.8160]
_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 0.0120 0.5099 0.4374 1.0
H H1 4 0.0209 0.0980 0.5900 1.0
H H2 4 0.0536 0.9209 0.9568 1.0
H H3 4 0.0713 0.0707 0.1756 1.0
H H4 4 0.0807 0.5621 0.7929 1.0
H H5 4 0.0823 0.3220 0.0175 1.0
H H6 4 0.0895 0.3520 0.2290 1.0
H H7 4 0.0930 0.8150 0.6918 1.0
H H8 4 0.1630 0.2617 0.9045 1.0
H H9 4 0.1664 0.5008 0.5567 1.0
H H10 4 0.2018 0.7218 0.9690 1.0
C C11 4 0.0079 0.2644 0.3127 1.0
C C12 4 0.0098 0.9759 0.9276 1.0
C C13 4 0.0208 0.8436 0.5211 1.0
C C14 4 0.0275 0.3075 0.9113 1.0
C C15 4 0.0639 0.2412 0.3835 1.0
C C16 4 0.1111 0.6337 0.8860 1.0
C C17 4 0.1237 0.0557 0.0690 1.0
C C18 4 0.1256 0.8395 0.6464 1.0
C C19 4 0.1325 0.3375 0.2762 1.0
C C20 4 0.1729 0.6121 0.8150 1.0
C C21 4 0.1733 0.0922 0.1367 1.0
C C22 4 0.2238 0.9125 0.5106 1.0
C C23 4 0.2291 0.0506 0.9369 1.0
C C24 4 0.2388 0.6448 0.1530 1.0
C C25 4 0.2424 0.7075 0.9216 1.0
S S26 4 0.0106 0.4415 0.6651 1.0
N N27 4 0.0978 0.6636 0.0963 1.0
O O28 4 0.1412 0.9208 0.3858 1.0
O O29 4 0.1898 0.7009 0.2116 1.0
]
|
[0.253,0.253,0.312,0.312,0.211,0.173,0.298,0.298,0.293,0.235,0.553,0.553,0.534,0.534,0.294,0.294,0.239,0.239,0.41,0.217,1.0,0.994,0.921,0.913,0.905,0.752,0.624,0.615,0.478,0.318,0.271,0.27,0.266,0.265,0.263,0.26,0.256,0.253,0.242,0.23]
|
COD
|
2021458
|
C17H21N3O3
|
data_[H42C34N6O6]
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 [6.6076]
_cell_length_b [7.6668]
_cell_length_c [16.5297]
_cell_angle_alpha [94.5650]
_cell_angle_beta [93.4800]
_cell_angle_gamma [94.7580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C17(NO)3]
_chemical_formula_sum '[H42 C34 N6 O6]'
_cell_volume [829.9363]
_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 0.0113 0.3817 0.8947 0.512
H H1 2 0.0209 0.2826 0.9763 0.512
H H2 2 0.0418 0.3848 0.8723 0.488
H H3 2 0.0803 0.2252 0.0012 0.488
H H4 2 0.1091 0.9083 0.1158 1.0
H H5 2 0.1407 0.0956 0.5838 1.0
H H6 2 0.1619 0.4607 0.9707 0.512
H H7 2 0.1680 0.4374 0.5110 1.0
H H8 2 0.1803 0.8980 0.3319 1.0
H H9 2 0.1820 0.5310 0.4362 1.0
H H10 2 0.2270 0.3970 0.8143 0.488
H H11 2 0.2456 0.1698 0.1870 1.0
H H12 2 0.2474 0.5039 0.9020 0.488
H H13 2 0.2855 0.1328 0.0176 0.488
H H14 2 0.2890 0.3423 0.0280 0.488
H H15 2 0.2912 0.3878 0.8057 0.512
H H16 2 0.3050 0.5660 0.2930 1.0
H H17 2 0.3117 0.7380 0.7425 1.0
H H18 2 0.3204 0.3449 0.6489 1.0
H H19 2 0.3306 0.1248 0.0099 0.512
H H20 2 0.3463 0.1570 0.3943 1.0
H H21 2 0.4283 0.8305 0.0695 0.488
H H22 2 0.4365 0.6218 0.0606 0.488
H H23 2 0.4425 0.4705 0.8807 0.512
H H24 2 0.4469 0.7253 0.1490 0.488
H H25 2 0.4479 0.9964 0.8159 1.0
H H26 2 0.4666 0.3064 0.0065 0.512
H H27 2 0.4780 0.6399 0.5360 1.0
H H28 2 0.4813 0.8657 0.0467 0.512
H H29 2 0.4969 0.2997 0.8271 0.512
C C30 2 0.0194 0.7579 0.7707 1.0
C C31 2 0.0218 0.9804 0.1442 1.0
C C32 2 0.0663 0.4089 0.2760 1.0
C C33 2 0.1006 0.3523 0.9402 0.512
C C34 2 0.1039 0.1361 0.1869 1.0
C C35 2 0.1842 0.0724 0.8580 1.0
C C36 2 0.1904 0.3950 0.8708 0.488
C C37 2 0.2251 0.8092 0.7718 1.0
C C38 2 0.2278 0.2352 0.9965 0.488
C C39 2 0.2524 0.7837 0.5452 1.0
C C40 2 0.2730 0.2435 0.9067 1.0
C C41 2 0.2802 0.0934 0.6011 1.0
C C42 2 0.3059 0.9639 0.8153 1.0
C C43 2 0.3204 0.9004 0.3490 1.0
C C44 2 0.3772 0.9412 0.5880 1.0
C C45 2 0.3861 0.3610 0.8499 0.512
C C46 2 0.3886 0.2416 0.6395 1.0
C C47 2 0.4086 0.1984 0.9748 0.512
C C48 2 0.4178 0.0552 0.3863 1.0
C C49 2 0.4868 0.7311 0.0931 0.488
N N50 2 0.2557 0.4924 0.4804 1.0
N N51 2 0.3512 0.6424 0.5276 1.0
N N52 2 0.4144 0.7540 0.3359 1.0
O O53 2 0.0310 0.5032 0.6787 1.0
O O54 2 0.0704 0.7889 0.5272 1.0
O O55 2 0.2582 0.4514 0.2635 1.0
]
|
[0.318,0.263,0.198,0.226,0.461,0.275,0.446,0.212,0.26,0.289,0.301,0.185,0.296,0.483,0.261,0.457,0.906,0.34,0.165,0.435,1.0,0.941,0.929,0.415,0.359,0.324,0.287,0.262,0.262,0.246,0.218,0.198,0.17,0.155,0.154,0.143,0.141,0.135,0.13,0.129]
|
COD
|
2203840
|
C10H26MgO15
|
data_[Mg4H104C40O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1340]
_cell_length_b [26.0200]
_cell_length_c [12.2478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH26(C2O3)5]
_chemical_formula_sum '[Mg4 H104 C40 O60]'
_cell_volume [1873.2226]
_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
[
Mg Mg0 4 0.2751 0.5297 0.7884 1.0
H H1 4 0.0216 0.2181 0.8100 1.0
H H2 4 0.0451 0.7283 0.0537 1.0
H H3 4 0.0950 0.0879 0.9910 1.0
H H4 4 0.1250 0.0327 0.8440 1.0
H H5 4 0.1320 0.5118 0.2830 1.0
H H6 4 0.1630 0.1201 0.4600 1.0
H H7 4 0.1817 0.1443 0.2032 1.0
H H8 4 0.2120 0.5608 0.9780 1.0
H H9 4 0.2140 0.6244 0.7150 1.0
H H10 4 0.2210 0.5961 0.2190 1.0
H H11 4 0.2505 0.1791 0.7125 1.0
H H12 4 0.2510 0.6288 0.8320 1.0
H H13 4 0.2710 0.0013 0.0860 1.0
H H14 4 0.2770 0.5102 0.0020 1.0
H H15 4 0.2827 0.7251 0.1468 1.0
H H16 4 0.2860 0.0411 0.6840 1.0
H H17 4 0.3038 0.7132 0.4225 1.0
H H18 4 0.3103 0.5887 0.3353 1.0
H H19 4 0.3190 0.5507 0.5870 1.0
H H20 4 0.3230 0.0679 0.3510 1.0
H H21 4 0.3250 0.0840 0.0000 1.0
H H22 4 0.3360 0.0658 0.5940 1.0
H H23 4 0.3910 0.1327 0.4870 1.0
H H24 4 0.4410 0.0572 0.2720 1.0
H H25 4 0.4424 0.2268 0.6096 1.0
H H26 4 0.4883 0.2141 0.9670 1.0
C C27 4 0.0819 0.2092 0.2662 1.0
C C28 4 0.0990 0.2377 0.7696 1.0
C C29 4 0.1519 0.7053 0.1045 1.0
C C30 4 0.1958 0.1799 0.2050 1.0
C C31 4 0.2254 0.6631 0.0368 1.0
C C32 4 0.2361 0.2147 0.7105 1.0
C C33 4 0.3162 0.6487 0.5223 1.0
C C34 4 0.3305 0.2039 0.1468 1.0
C C35 4 0.3523 0.2430 0.6487 1.0
C C36 4 0.4222 0.6924 0.4723 1.0
O O37 4 0.0472 0.6809 0.1807 1.0
O O38 4 0.0798 0.0185 0.7790 1.0
O O39 4 0.1593 0.6183 0.0476 1.0
O O40 4 0.1966 0.6607 0.5840 1.0
O O41 4 0.2019 0.0674 0.9902 1.0
O O42 4 0.2217 0.6079 0.7763 1.0
O O43 4 0.2381 0.5323 0.9493 1.0
O O44 4 0.2835 0.5745 0.2707 1.0
O O45 4 0.2961 0.1083 0.4729 1.0
O O46 4 0.3152 0.5246 0.6279 1.0
O O47 4 0.3306 0.0481 0.2962 1.0
O O48 4 0.3432 0.6756 0.9738 1.0
O O49 4 0.3546 0.6034 0.4967 1.0
O O50 4 0.3708 0.0400 0.6398 1.0
O O51 4 0.4365 0.1712 0.0901 1.0
]
|
[0.34,0.202,0.251,0.347,0.2,0.913,0.151,0.237,0.398,0.874,0.293,0.606,0.376,0.273,0.787,0.34,0.691,0.357,0.42,0.519,1.0,0.641,0.589,0.55,0.537,0.487,0.468,0.386,0.37,0.293,0.26,0.253,0.227,0.225,0.204,0.203,0.202,0.2,0.194,0.186]
|
COD
|
2013809
|
F5H2K2OV
|
data_[K8V4H8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7328]
_cell_length_b [7.9105]
_cell_length_c [7.9803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2VH2OF5]
_chemical_formula_sum '[K8 V4 H8 O4 F20]'
_cell_volume [610.3690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1991 0.4968 0.0303 1.0
V V1 4 0.0000 0.2032 0.2500 1.0
H H2 8 0.0234 0.1173 0.6674 1.0
O O3 4 0.0000 0.0580 0.7500 1.0
F F4 8 0.0703 0.2036 0.4855 1.0
F F5 8 0.1853 0.1976 0.1937 1.0
F F6 4 0.0000 0.4502 0.2500 1.0
]
|
[0.508,0.397,0.745,0.671,0.487,0.671,0.675,0.628,0.929,0.948,0.409,0.845,0.46,0.413,0.279,0.397,0.427,0.573,0.993,0.84,1.0,0.793,0.556,0.489,0.486,0.406,0.4,0.392,0.345,0.34,0.325,0.311,0.305,0.3,0.286,0.28,0.272,0.253,0.252,0.248]
|
COD
|
2218532
|
C7H11NO4
|
data_[H88C56N8O32]
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 [11.1650]
_cell_length_b [12.0730]
_cell_length_c [13.2110]
_cell_angle_alpha [113.7000]
_cell_angle_beta [93.7100]
_cell_angle_gamma [94.0200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C7NO4]
_chemical_formula_sum '[H88 C56 N8 O32]'
_cell_volume [1618.1473]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0153 0.3386 0.9690 1.0
H H1 2 0.0317 0.2069 0.4902 1.0
H H2 2 0.0689 0.9472 0.1776 1.0
H H3 2 0.0709 0.4970 0.5874 1.0
H H4 2 0.0770 0.3583 0.8092 1.0
H H5 2 0.0889 0.2087 0.3236 1.0
H H6 2 0.0932 0.6019 0.7070 1.0
H H7 2 0.1008 0.4656 0.2007 1.0
H H8 2 0.1030 0.8448 0.2152 1.0
H H9 2 0.1054 0.4812 0.9146 1.0
H H10 2 0.1117 0.5990 0.2922 1.0
H H11 2 0.1168 0.3404 0.4176 1.0
H H12 2 0.1269 0.9572 0.8167 1.0
H H13 2 0.1277 0.9818 0.2988 1.0
H H14 2 0.1415 0.8212 0.7939 1.0
H H15 2 0.1470 0.4781 0.6822 1.0
H H16 2 0.1699 0.4974 0.3177 1.0
H H17 2 0.1767 0.9237 0.9134 1.0
H H18 2 0.2068 0.3949 0.8728 1.0
H H19 2 0.2198 0.2546 0.3840 1.0
H H20 2 0.2266 0.7875 0.4729 1.0
H H21 2 0.2405 0.2835 0.9699 1.0
H H22 2 0.2611 0.6883 0.0116 1.0
H H23 2 0.2634 0.1815 0.5106 1.0
H H24 2 0.2671 0.9053 0.3803 1.0
H H25 2 0.3012 0.7643 0.8873 1.0
H H26 2 0.3077 0.9811 0.1835 1.0
H H27 2 0.3352 0.3488 0.7126 1.0
H H28 2 0.3486 0.4854 0.7977 1.0
H H29 2 0.3656 0.9921 0.8203 1.0
H H30 2 0.3676 0.4278 0.4203 1.0
H H31 2 0.3677 0.3284 0.2992 1.0
H H32 2 0.3707 0.8545 0.3051 1.0
H H33 2 0.3742 0.0082 0.0936 1.0
H H34 2 0.3840 0.4511 0.6767 1.0
H H35 2 0.3855 0.1061 0.2165 1.0
H H36 2 0.3960 0.9773 0.4110 1.0
H H37 2 0.4074 0.4651 0.3257 1.0
H H38 2 0.4099 0.7072 0.8224 1.0
H H39 2 0.4210 0.9721 0.7090 1.0
H H40 2 0.4277 0.8406 0.9143 1.0
H H41 2 0.4350 0.1019 0.8066 1.0
H H42 2 0.4621 0.8268 0.4611 1.0
H H43 2 0.4952 0.7098 0.9913 1.0
C C44 2 0.0163 0.1936 0.0767 1.0
C C45 2 0.0504 0.1221 0.6433 1.0
C C46 2 0.0736 0.9233 0.2387 1.0
C C47 2 0.1214 0.8974 0.8474 1.0
C C48 2 0.1222 0.3979 0.8809 1.0
C C49 2 0.1278 0.5360 0.6523 1.0
C C50 2 0.1353 0.2577 0.3932 1.0
C C51 2 0.1389 0.2097 0.0475 1.0
C C52 2 0.1520 0.5269 0.2614 1.0
C C53 2 0.1614 0.2782 0.9871 1.0
C C54 2 0.1715 0.1334 0.6103 1.0
C C55 2 0.1851 0.1766 0.5297 1.0
C C56 2 0.2208 0.6566 0.5699 1.0
C C57 2 0.2442 0.1583 0.0733 1.0
C C58 2 0.2513 0.6077 0.1509 1.0
C C59 2 0.2819 0.1043 0.6504 1.0
C C60 2 0.3070 0.7771 0.4858 1.0
C C61 2 0.3300 0.7072 0.5435 1.0
C C62 2 0.3325 0.0431 0.1587 1.0
C C63 2 0.3411 0.6811 0.0298 1.0
C C64 2 0.3521 0.8978 0.3800 1.0
C C65 2 0.3610 0.6359 0.1101 1.0
C C66 2 0.3825 0.0278 0.7690 1.0
C C67 2 0.3829 0.4259 0.7369 1.0
C C68 2 0.3869 0.7606 0.8930 1.0
C C69 2 0.4082 0.4033 0.3540 1.0
C C70 2 0.4543 0.6896 0.5700 1.0
C C71 2 0.4842 0.6215 0.1433 1.0
N N72 2 0.0879 0.3365 0.9506 1.0
N N73 2 0.1056 0.2113 0.4763 1.0
N N74 2 0.3867 0.8309 0.4469 1.0
N N75 2 0.4201 0.7148 0.9766 1.0
O O76 2 0.0002 0.8824 0.8747 1.0
O O77 2 0.0382 0.8530 0.3964 1.0
O O78 2 0.0441 0.0828 0.7250 1.0
O O79 2 0.0631 0.7490 0.9409 1.0
O O80 2 0.1192 0.6766 0.5471 1.0
O O81 2 0.1506 0.6294 0.1240 1.0
O O82 2 0.2281 0.0937 0.1328 1.0
O O83 2 0.2360 0.5824 0.6226 1.0
O O84 2 0.2629 0.5547 0.2219 1.0
O O85 2 0.2710 0.0540 0.7254 1.0
O O86 2 0.3444 0.1722 0.0442 1.0
O O87 2 0.3803 0.1235 0.6240 1.0
O O88 2 0.4292 0.3554 0.8977 1.0
O O89 2 0.4592 0.2600 0.4495 1.0
O O90 2 0.4678 0.6139 0.6205 1.0
O O91 2 0.4936 0.5855 0.2267 1.0
]
|
[0.289,0.595,0.595,0.313,0.613,0.613,0.362,0.538,0.208,0.538,0.648,0.476,0.476,0.648,0.392,0.392,0.495,0.578,0.578,0.225,1.0,0.117,0.115,0.112,0.046,0.043,0.041,0.039,0.037,0.037,0.037,0.037,0.036,0.035,0.035,0.034,0.032,0.031,0.031,0.031]
|
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