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
|
2201642
|
C25H27Cl3N3Rh
|
data_[H108Rh4C100N12Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4340]
_cell_length_b [10.6300]
_cell_length_c [20.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H27RhC25(NCl)3]
_chemical_formula_sum '[H108 Rh4 C100 N12 Cl12]'
_cell_volume [2506.4792]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0198 0.0000 0.3926 1.0
H H1 8 0.0408 0.2994 0.9672 1.0
H H2 8 0.0865 0.3270 0.4599 1.0
H H3 8 0.1206 0.3088 0.6903 1.0
H H4 8 0.1259 0.1887 0.1145 1.0
H H5 8 0.1273 0.4719 0.9264 1.0
H H6 8 0.1459 0.0877 0.5767 1.0
H H7 8 0.1557 0.1914 0.8592 1.0
H H8 8 0.1648 0.0884 0.4686 1.0
H H9 8 0.1814 0.4968 0.0969 1.0
H H10 8 0.2141 0.0055 0.3428 1.0
H H11 8 0.2262 0.1667 0.1756 1.0
H H12 8 0.2451 0.1904 0.9258 1.0
H H13 4 0.0000 0.1999 0.7500 1.0
Rh Rh14 4 0.0000 0.2746 0.2500 1.0
C C15 8 0.0119 0.0002 0.4360 1.0
C C16 8 0.0243 0.3800 0.9803 1.0
C C17 8 0.0517 0.3965 0.4760 1.0
C C18 8 0.0700 0.4830 0.7147 1.0
C C19 8 0.0721 0.3521 0.7141 1.0
C C20 8 0.0763 0.4831 0.9559 1.0
C C21 8 0.0869 0.0523 0.5457 1.0
C C22 8 0.0982 0.0525 0.4812 1.0
C C23 8 0.1353 0.4272 0.1800 1.0
C C24 8 0.1801 0.2301 0.1489 1.0
C C25 8 0.2202 0.4544 0.1359 1.0
C C26 8 0.2379 0.1785 0.8793 1.0
C C27 4 0.0000 0.2874 0.7500 1.0
N N28 8 0.1147 0.3093 0.1882 1.0
N N29 4 0.0000 0.4572 0.2500 1.0
Cl Cl30 8 0.1615 0.2797 0.3360 1.0
Cl Cl31 4 0.0000 0.0524 0.2500 1.0
]
|
[0.301,0.262,0.363,0.536,0.621,0.57,0.411,0.522,0.44,0.5,0.173,0.992,0.191,0.436,0.706,0.564,0.785,0.487,0.487,0.663,1.0,0.31,0.305,0.305,0.295,0.27,0.262,0.258,0.257,0.253,0.248,0.234,0.226,0.221,0.204,0.199,0.197,0.195,0.183,0.175]
|
COD
|
2227257
|
C13H16N2OS
|
data_[H64C52S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9130]
_cell_length_b [14.2970]
_cell_length_c [8.3230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C13SN2O]
_chemical_formula_sum '[H64 C52 S4 N8 O4]'
_cell_volume [1269.1960]
_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 0.0196 0.0785 0.2929 1.0
H H1 4 0.0757 0.0554 0.4782 1.0
H H2 4 0.0864 0.7427 0.3564 1.0
H H3 4 0.1901 0.5269 0.8218 1.0
H H4 4 0.1968 0.6424 0.5201 1.0
H H5 4 0.2136 0.0640 0.2271 1.0
H H6 4 0.2233 0.1796 0.6441 1.0
H H7 4 0.2441 0.2280 0.0514 1.0
H H8 4 0.3203 0.0264 0.5605 1.0
H H9 4 0.3562 0.1914 0.3885 1.0
H H10 4 0.3790 0.6072 0.7102 1.0
H H11 4 0.3949 0.0319 0.4187 1.0
H H12 4 0.3961 0.6589 0.1681 1.0
H H13 4 0.4174 0.1717 0.5736 1.0
H H14 4 0.4240 0.1230 0.1410 1.0
H H15 4 0.4335 0.0981 0.8706 1.0
C C16 4 0.0408 0.2442 0.8504 1.0
C C17 4 0.0928 0.0860 0.3812 1.0
C C18 4 0.1646 0.6806 0.1983 1.0
C C19 4 0.2046 0.0400 0.3330 1.0
C C20 4 0.2315 0.2050 0.5388 1.0
C C21 4 0.2732 0.6395 0.4875 1.0
C C22 4 0.2788 0.6568 0.3256 1.0
C C23 4 0.3244 0.0575 0.4583 1.0
C C24 4 0.3431 0.1615 0.4881 1.0
C C25 4 0.3821 0.6179 0.6010 1.0
C C26 4 0.3923 0.6492 0.2774 1.0
C C27 4 0.4937 0.6123 0.5526 1.0
C C28 4 0.4996 0.6275 0.3912 1.0
S S29 4 0.0699 0.1301 0.8767 1.0
N N30 4 0.0737 0.7285 0.2538 1.0
N N31 4 0.1157 0.1866 0.4155 1.0
O O32 4 0.1540 0.6583 0.0539 1.0
]
|
[0.373,0.193,0.281,0.288,0.28,0.166,0.185,0.515,0.476,0.515,0.646,0.252,0.121,0.513,0.544,0.393,0.562,0.286,0.242,0.489,1.0,0.983,0.754,0.61,0.609,0.508,0.476,0.439,0.432,0.417,0.393,0.365,0.275,0.275,0.262,0.257,0.243,0.224,0.219,0.218]
|
COD
|
2235362
|
C14H12N4O2S
|
data_[H24C28S2N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4050]
_cell_length_b [8.4239]
_cell_length_c [12.2363]
_cell_angle_alpha [90.3820]
_cell_angle_beta [93.9740]
_cell_angle_gamma [110.0040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C14S(N2O)2]
_chemical_formula_sum '[H24 C28 S2 N8 O4]'
_cell_volume [715.1375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0080 0.9141 0.7218 1.0
H H1 2 0.1500 0.7820 0.9160 1.0
H H2 2 0.1512 0.2675 0.9638 1.0
H H3 2 0.2007 0.7575 0.3212 1.0
H H4 2 0.2076 0.4892 0.3465 1.0
H H5 2 0.2402 0.1232 0.8268 1.0
H H6 2 0.2457 0.9404 0.4700 1.0
H H7 2 0.2977 0.8559 0.6442 1.0
H H8 2 0.3108 0.1530 0.2475 1.0
H H9 2 0.3880 0.4920 0.7285 1.0
H H10 2 0.4023 0.0094 0.1118 1.0
H H11 2 0.4110 0.5460 0.9056 1.0
C C12 2 0.0278 0.0282 0.2234 1.0
C C13 2 0.0578 0.1836 0.9208 1.0
C C14 2 0.1108 0.0968 0.8392 1.0
C C15 2 0.1339 0.8556 0.0624 1.0
C C16 2 0.2178 0.0678 0.2052 1.0
C C17 2 0.2213 0.7226 0.3915 1.0
C C18 2 0.2249 0.5628 0.4064 1.0
C C19 2 0.2482 0.8319 0.4804 1.0
C C20 2 0.2544 0.5115 0.5114 1.0
C C21 2 0.2729 0.9819 0.1242 1.0
C C22 2 0.2790 0.7805 0.5851 1.0
C C23 2 0.2826 0.6186 0.6043 1.0
C C24 2 0.2886 0.6664 0.9906 1.0
C C25 2 0.3227 0.5732 0.7168 1.0
S S26 2 0.3564 0.6090 0.1136 1.0
N N27 2 0.1877 0.7690 0.9763 1.0
N N28 2 0.2507 0.3363 0.5208 1.0
N N29 2 0.2793 0.6465 0.7971 1.0
N N30 2 0.3341 0.6036 0.8988 1.0
O O31 2 0.2395 0.2728 0.6088 1.0
O O32 2 0.2599 0.2612 0.4380 1.0
]
|
[0.293,0.269,0.228,0.507,0.294,0.161,0.354,0.478,0.343,0.346,0.316,0.29,0.328,0.585,0.323,0.253,0.488,0.239,0.444,0.241,1.0,0.861,0.749,0.683,0.634,0.58,0.539,0.47,0.467,0.459,0.456,0.453,0.432,0.427,0.415,0.415,0.368,0.338,0.336,0.317]
|
COD
|
2237572
|
C32H24O5
|
data_[H96C128O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.1965]
_cell_length_b [11.5051]
_cell_length_c [26.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H24C32O5]
_chemical_formula_sum '[H96 C128 O20]'
_cell_volume [2498.1838]
_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 0.0079 0.4245 0.9674 1.0
H H1 4 0.0191 0.2106 0.1770 1.0
H H2 4 0.0223 0.3477 0.1870 1.0
H H3 4 0.0275 0.3144 0.7983 1.0
H H4 4 0.0370 0.8778 0.9909 1.0
H H5 4 0.0373 0.9501 0.2337 1.0
H H6 4 0.0477 0.6917 0.4422 1.0
H H7 4 0.0567 0.7248 0.9356 1.0
H H8 4 0.0797 0.7180 0.8230 1.0
H H9 4 0.0914 0.1466 0.5844 1.0
H H10 4 0.0976 0.9867 0.0613 1.0
H H11 4 0.0998 0.0136 0.1531 1.0
H H12 4 0.1087 0.7677 0.2847 1.0
H H13 4 0.1207 0.0609 0.7909 1.0
H H14 4 0.1247 0.2763 0.5652 1.0
H H15 4 0.1601 0.5925 0.5720 1.0
H H16 4 0.1606 0.5733 0.7196 1.0
H H17 4 0.1618 0.5651 0.0792 1.0
H H18 4 0.1774 0.5898 0.2065 1.0
H H19 4 0.1888 0.7534 0.6512 1.0
H H20 4 0.2048 0.2334 0.6854 1.0
H H21 4 0.2229 0.4843 0.9166 1.0
H H22 4 0.2247 0.8484 0.4335 1.0
H H23 4 0.2308 0.4327 0.8315 1.0
C C24 4 0.0032 0.2714 0.2024 1.0
C C25 4 0.0055 0.7679 0.4377 1.0
C C26 4 0.0081 0.8736 0.1144 1.0
C C27 4 0.0093 0.9042 0.2051 1.0
C C28 4 0.0117 0.4022 0.9329 1.0
C C29 4 0.0139 0.8483 0.0236 1.0
C C30 4 0.0230 0.3373 0.8328 1.0
C C31 4 0.0311 0.7907 0.8150 1.0
C C32 4 0.0466 0.9409 0.1574 1.0
C C33 4 0.0469 0.9130 0.0653 1.0
C C34 4 0.0487 0.9729 0.4266 1.0
C C35 4 0.0548 0.9938 0.7956 1.0
C C36 4 0.0552 0.2368 0.4704 1.0
C C37 4 0.0591 0.2062 0.5599 1.0
C C38 4 0.0701 0.2636 0.3794 1.0
C C39 4 0.0710 0.2976 0.2888 1.0
C C40 4 0.0961 0.1941 0.4234 1.0
C C41 4 0.1050 0.8008 0.6374 1.0
C C42 4 0.1100 0.8337 0.5874 1.0
C C43 4 0.1101 0.8607 0.4327 1.0
C C44 4 0.1119 0.5014 0.7104 1.0
C C45 4 0.1126 0.2288 0.3294 1.0
C C46 4 0.1191 0.4890 0.0750 1.0
C C47 4 0.1270 0.8884 0.8085 1.0
C C48 4 0.1378 0.2998 0.6904 1.0
C C49 4 0.1383 0.4377 0.9027 1.0
C C50 4 0.1440 0.4065 0.8523 1.0
C C51 4 0.1609 0.2858 0.0639 1.0
C C52 4 0.1648 0.0716 0.4222 1.0
C C53 4 0.1933 0.1147 0.3167 1.0
C C54 4 0.2076 0.4046 0.7029 1.0
C C55 4 0.2252 0.3960 0.0705 1.0
O O56 4 0.0852 0.1635 0.5099 1.0
O O57 4 0.1109 0.0278 0.3132 1.0
O O58 4 0.1135 0.2545 0.2423 1.0
O O59 4 0.1883 0.9443 0.9189 1.0
O O60 4 0.2416 0.8110 0.5557 1.0
]
|
[0.299,0.241,0.209,0.205,0.239,0.256,0.299,0.311,0.259,0.386,0.171,0.238,0.152,0.222,0.223,0.534,0.616,0.295,0.424,0.267,1.0,0.393,0.371,0.178,0.152,0.133,0.13,0.109,0.092,0.089,0.082,0.079,0.078,0.077,0.073,0.071,0.07,0.069,0.068,0.061]
|
COD
|
2212945
|
C32H42Cl4F2N6O8Pd
|
data_[H42Pd1C32N6Cl4O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
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 [8.4561]
_cell_length_b [9.4191]
_cell_length_c [12.8320]
_cell_angle_alpha [111.2600]
_cell_angle_beta [97.2300]
_cell_angle_gamma [96.3800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H42PdC32N6Cl4(O4F)2]
_chemical_formula_sum '[H42 Pd1 C32 N6 Cl4 O8 F2]'
_cell_volume [931.2431]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0052 0.4613 0.2976 1.0
H H1 2 0.0066 0.2024 0.0891 1.0
H H2 2 0.1060 0.8920 0.2710 1.0
H H3 2 0.1184 0.1482 0.3903 1.0
H H4 2 0.1379 0.6061 0.3244 1.0
H H5 2 0.1450 0.8280 0.6240 1.0
H H6 2 0.1498 0.5067 0.3993 1.0
H H7 2 0.1576 0.2871 0.4828 1.0
H H8 2 0.1645 0.0821 0.6620 1.0
H H9 2 0.1894 0.9696 0.8166 1.0
H H10 2 0.1993 0.3031 0.2507 1.0
H H11 2 0.2431 0.0043 0.5554 1.0
H H12 2 0.2672 0.8195 0.7925 1.0
H H13 2 0.2749 0.5269 0.8454 1.0
H H14 2 0.3060 0.8280 0.6230 1.0
H H15 2 0.3276 0.4490 0.2728 1.0
H H16 2 0.3725 0.6414 0.2322 1.0
H H17 2 0.4099 0.2332 0.6888 1.0
H H18 2 0.4568 0.0336 0.9145 1.0
H H19 2 0.4819 0.0406 0.2008 1.0
H H20 2 0.4987 0.0897 0.6623 1.0
Pd Pd21 1 0.5000 0.5000 0.5000 1.0
C C22 2 0.0111 0.2313 0.9448 1.0
C C23 2 0.0566 0.2662 0.0577 1.0
C C24 2 0.0886 0.3210 0.8913 1.0
C C25 2 0.1161 0.9072 0.1219 1.0
C C26 2 0.1182 0.5034 0.3238 1.0
C C27 2 0.2095 0.4511 0.9658 1.0
C C28 2 0.2139 0.4045 0.2466 1.0
C C29 2 0.2448 0.4858 0.0822 1.0
C C30 2 0.2528 0.0291 0.6364 1.0
C C31 2 0.2716 0.9159 0.7808 1.0
C C32 2 0.2955 0.5473 0.9228 1.0
C C33 2 0.3554 0.6176 0.1542 1.0
C C34 2 0.4080 0.6693 0.9931 1.0
C C35 2 0.4113 0.1349 0.6970 1.0
C C36 2 0.4355 0.0137 0.8340 1.0
C C37 2 0.4400 0.7134 0.1124 1.0
N N38 2 0.1688 0.3862 0.1266 1.0
N N39 2 0.2393 0.8831 0.6576 1.0
N N40 2 0.4406 0.1608 0.8177 1.0
Cl Cl41 2 0.3198 0.5270 0.6235 1.0
Cl Cl42 2 0.4807 0.2437 0.4736 1.0
O O43 2 0.0553 0.2895 0.7857 1.0
O O44 2 0.0819 0.2122 0.4436 1.0
O O45 2 0.1478 0.9373 0.2316 1.0
O O46 2 0.1847 0.9850 0.0790 1.0
F F47 2 0.4975 0.7503 0.9454 1.0
]
|
[0.302,0.301,0.261,0.162,0.222,0.506,0.267,0.403,0.427,0.321,0.38,0.317,0.274,0.37,0.623,0.43,0.497,0.464,0.379,0.157,1.0,0.576,0.53,0.523,0.49,0.339,0.301,0.289,0.277,0.259,0.255,0.247,0.244,0.242,0.236,0.221,0.219,0.219,0.218,0.212]
|
COD
|
2014703
|
C87H109Co2Cu3N25O4
|
data_[Co2Cu3H109C87N25O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [9.2510]
_cell_length_b [16.4054]
_cell_length_c [17.8005]
_cell_angle_alpha [113.0160]
_cell_angle_beta [93.6840]
_cell_angle_gamma [101.9660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co2Cu3H109C87N25O4]
_chemical_formula_sum '[Co2 Cu3 H109 C87 N25 O4]'
_cell_volume [2400.5471]
_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
[
Co Co0 2 0.4473 0.8217 0.6828 1.0
Cu Cu1 1 0.5000 0.0000 0.0000 1.0
Cu Cu2 1 0.5000 0.0000 0.5000 1.0
Cu Cu3 1 0.5000 0.5000 0.5000 1.0
H H4 2 0.0003 0.3911 0.3613 1.0
H H5 2 0.0066 0.8857 0.8015 1.0
H H6 2 0.0141 0.0768 0.8249 0.5
H H7 2 0.0338 0.0633 0.7343 0.5
H H8 2 0.0385 0.3085 0.3747 1.0
H H9 2 0.0400 0.8744 0.8838 1.0
H H10 2 0.0448 0.3991 0.8076 1.0
H H11 2 0.0478 0.3145 0.2893 1.0
H H12 2 0.0575 0.5574 0.3903 1.0
H H13 2 0.0807 0.4893 0.7373 1.0
H H14 2 0.0875 0.3893 0.1363 1.0
H H15 2 0.0893 0.6116 0.0719 1.0
H H16 2 0.0925 0.2127 0.8930 0.5
H H17 2 0.1031 0.4431 0.0360 1.0
H H18 2 0.1045 0.1008 0.4226 0.5
H H19 2 0.1056 0.2309 0.8132 0.5
H H20 2 0.1080 0.0102 0.7757 0.5
H H21 2 0.1097 0.8667 0.4601 1.0
H H22 2 0.1138 0.7285 0.8770 1.0
H H23 2 0.1176 0.8994 0.0190 1.0
H H24 2 0.1256 0.0258 0.5412 1.0
H H25 2 0.1267 0.3682 0.4946 1.0
H H26 2 0.1434 0.7360 0.2440 1.0
H H27 2 0.1492 0.0095 0.9719 1.0
H H28 2 0.1547 0.1846 0.4515 0.5
H H29 2 0.1567 0.4752 0.5394 1.0
H H30 2 0.1589 0.0618 0.0680 1.0
H H31 2 0.1672 0.1464 0.6417 1.0
H H32 2 0.1761 0.9314 0.4181 1.0
H H33 2 0.1872 0.1950 0.0264 1.0
H H34 2 0.2009 0.9790 0.5894 1.0
H H35 2 0.2058 0.2167 0.6019 1.0
H H36 2 0.2265 0.2128 0.1194 1.0
H H37 2 0.2353 0.6961 0.4484 1.0
H H38 2 0.2354 0.4094 0.2675 1.0
H H39 2 0.2474 0.2619 0.8805 0.5
H H40 2 0.2498 0.9567 0.0932 1.0
H H41 2 0.2582 0.4319 0.6321 1.0
H H42 2 0.2767 0.8756 0.9309 1.0
H H43 2 0.2849 0.7326 0.0893 1.0
H H44 2 0.2868 0.2398 0.6906 1.0
H H45 2 0.3106 0.2821 0.0864 1.0
H H46 2 0.3145 0.5457 0.8855 1.0
H H47 2 0.3302 0.5816 0.2550 1.0
H H48 2 0.3377 0.3688 0.5662 1.0
H H49 2 0.3386 0.8622 0.5013 1.0
H H50 2 0.3454 0.8410 0.3421 1.0
H H51 2 0.3470 0.3583 0.2872 1.0
H H52 2 0.3515 0.0815 0.7983 0.5
H H53 2 0.3687 0.5657 0.7684 1.0
H H54 2 0.3848 0.6020 0.1379 1.0
H H55 2 0.3954 0.5483 0.3644 1.0
H H56 2 0.4041 0.8445 0.0542 1.0
H H57 2 0.4117 0.5546 0.6343 1.0
H H58 2 0.4150 0.7549 0.8861 1.0
H H59 2 0.4277 0.4551 0.9273 1.0
H H60 2 0.4750 0.7268 0.9538 1.0
H H61 2 0.4813 0.7315 0.3354 1.0
H H62 2 0.4898 0.7634 0.4308 1.0
C C63 2 0.0084 0.4338 0.7146 1.0
C C64 2 0.0125 0.3643 0.0903 1.0
C C65 2 0.0147 0.6192 0.2432 1.0
C C66 2 0.0206 0.3972 0.0317 1.0
C C67 2 0.0632 0.3493 0.3481 1.0
C C68 2 0.0740 0.5940 0.3613 1.0
C C69 2 0.0820 0.0670 0.7850 0.5
C C70 2 0.0920 0.6370 0.0335 1.0
C C71 2 0.1074 0.7066 0.9179 1.0
C C72 2 0.1264 0.7011 0.2745 1.0
C C73 2 0.1560 0.2160 0.8530 0.5
C C74 2 0.1823 0.6765 0.3956 1.0
C C75 2 0.1936 0.9157 0.4645 1.0
C C76 2 0.2042 0.4252 0.5176 1.0
C C77 2 0.2070 0.9976 0.5440 1.0
C C78 2 0.2079 0.0257 0.0252 1.0
C C79 2 0.2100 0.7088 0.0434 1.0
C C80 2 0.2119 0.7300 0.3513 1.0
C C81 2 0.2161 0.9416 0.0355 1.0
C C82 2 0.2178 0.7449 0.9868 1.0
C C83 2 0.2233 0.4017 0.3777 1.0
C C84 2 0.2457 0.1917 0.6368 1.0
C C85 2 0.2578 0.8241 0.6380 1.0
C C86 2 0.2664 0.2187 0.0728 1.0
C C87 2 0.3072 0.4115 0.3108 1.0
C C88 2 0.3083 0.4261 0.5847 1.0
C C89 2 0.3370 0.1370 0.8019 0.5
C C90 2 0.3435 0.8145 0.3828 1.0
C C91 2 0.3511 0.7292 0.7149 1.0
C C92 2 0.3544 0.8203 0.9968 1.0
C C93 2 0.3574 0.1750 0.2729 1.0
C C94 2 0.3665 0.1481 0.5995 1.0
C C95 2 0.3835 0.1657 0.0511 1.0
C C96 2 0.3844 0.5188 0.8563 1.0
C C97 2 0.4028 0.5564 0.2273 1.0
C C98 2 0.4181 0.5313 0.7867 1.0
C C99 2 0.4348 0.4958 0.3337 1.0
C C100 2 0.4352 0.9124 0.7867 1.0
C C101 2 0.4359 0.5694 0.1576 1.0
C C102 2 0.4545 0.4665 0.8822 1.0
C C103 2 0.4568 0.7222 0.5840 1.0
C C104 2 0.4632 0.7790 0.9432 1.0
C C105 2 0.4651 0.0886 0.3541 1.0
C C106 2 0.4755 0.5065 0.2564 1.0
C C107 2 0.4873 0.7841 0.3868 1.0
N N108 2 0.1429 0.8258 0.6111 1.0
N N109 2 0.1890 0.1269 0.8107 0.5
N N110 2 0.2397 0.1708 0.2461 1.0
N N111 2 0.2875 0.4346 0.4527 1.0
N N112 2 0.2889 0.6694 0.7274 1.0
N N113 2 0.3213 0.8979 0.9845 1.0
N N114 2 0.3333 0.8854 0.4627 1.0
N N115 2 0.3508 0.0635 0.5583 1.0
N N116 2 0.3584 0.0793 0.0303 1.0
N N117 2 0.4186 0.0344 0.3781 1.0
N N118 2 0.4295 0.9654 0.8501 1.0
N N119 2 0.4413 0.5022 0.6090 1.0
N N120 2 0.4574 0.6565 0.5285 1.0
O O121 2 0.0658 0.8620 0.8303 1.0
O O122 2 0.1361 0.1425 0.4438 0.5
O O123 2 0.4700 0.1768 0.7955 0.5
]
|
[0.265,0.224,0.11,0.204,0.487,0.492,0.253,0.453,0.49,0.207,0.26,0.484,0.228,0.456,0.414,0.476,0.136,0.457,0.249,0.375,1.0,0.739,0.731,0.699,0.621,0.489,0.358,0.353,0.329,0.306,0.285,0.27,0.248,0.24,0.238,0.233,0.232,0.23,0.229,0.224]
|
COD
|
2022731
|
C11H14FNOS
|
data_[H56C44S4N4O4F4]
loop_
_atom_type_symbol
_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 [P2_1]
_cell_length_a [6.9723]
_cell_length_b [20.1660]
_cell_length_c [8.2818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C11SNOF]
_chemical_formula_sum '[H56 C44 S4 N4 O4 F4]'
_cell_volume [1148.8033]
_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 0.0265 0.9055 0.6413 1.0
H H1 2 0.0366 0.0120 0.2603 1.0
H H2 2 0.0657 0.8445 0.1331 1.0
H H3 2 0.0676 0.1687 0.7903 1.0
H H4 2 0.0805 0.9199 0.4641 1.0
H H5 2 0.1126 0.3302 0.6458 1.0
H H6 2 0.1130 0.8338 0.9522 1.0
H H7 2 0.1165 0.7720 0.0739 1.0
H H8 2 0.1308 0.6887 0.7753 1.0
H H9 2 0.1554 0.8535 0.5599 1.0
H H10 2 0.1601 0.3122 0.4690 1.0
H H11 2 0.1638 0.5375 0.3037 1.0
H H12 2 0.1986 0.3819 0.1751 1.0
H H13 2 0.2245 0.2822 0.9340 1.0
H H14 2 0.2597 0.3961 0.0009 1.0
H H15 2 0.2625 0.0020 0.0815 1.0
H H16 2 0.2950 0.1578 0.6131 1.0
H H17 2 0.3180 0.1280 0.3190 1.0
H H18 2 0.3443 0.4106 0.4695 1.0
H H19 2 0.3582 0.6996 0.5981 1.0
H H20 2 0.3840 0.5800 0.8320 1.0
H H21 2 0.3897 0.5474 0.1250 1.0
H H22 2 0.3946 0.8835 0.3213 1.0
H H23 2 0.4501 0.8312 0.9147 1.0
H H24 2 0.4581 0.8967 0.8070 1.0
H H25 2 0.4682 0.3340 0.7590 1.0
H H26 2 0.4756 0.8176 0.4165 1.0
H H27 2 0.4910 0.3261 0.2637 1.0
C C28 2 0.0041 0.5172 0.8542 1.0
C C29 2 0.0274 0.1727 0.6755 1.0
C C30 2 0.0480 0.8853 0.5382 1.0
C C31 2 0.0523 0.8141 0.0396 1.0
C C32 2 0.0706 0.0188 0.8721 1.0
C C33 2 0.0905 0.6846 0.6605 1.0
C C34 2 0.1034 0.1722 0.4022 1.0
C C35 2 0.1231 0.5323 0.1892 1.0
C C36 2 0.1301 0.0113 0.0396 1.0
C C37 2 0.1363 0.3495 0.5410 1.0
C C38 2 0.1606 0.3018 0.0226 1.0
C C39 2 0.1624 0.1663 0.5702 1.0
C C40 2 0.1666 0.6852 0.3872 1.0
C C41 2 0.1978 0.5306 0.9155 1.0
C C42 2 0.2256 0.6911 0.5552 1.0
C C43 2 0.2573 0.5382 0.0831 1.0
C C44 2 0.2671 0.3630 0.0900 1.0
C C45 2 0.2714 0.1991 0.1718 1.0
C C46 2 0.3174 0.3908 0.5742 1.0
C C47 2 0.3719 0.5013 0.6901 1.0
C C48 2 0.4819 0.3534 0.1648 1.0
C C49 2 0.4944 0.3531 0.6560 1.0
S S50 2 0.4268 0.1776 0.0458 1.0
S S51 2 0.4734 0.0227 0.4364 1.0
N N52 2 0.2433 0.1619 0.2988 1.0
N N53 2 0.3377 0.5404 0.8108 1.0
O O54 2 0.1629 0.2537 0.1582 1.0
O O55 2 0.2729 0.4444 0.6850 1.0
F F56 2 0.2026 0.0147 0.7729 1.0
F F57 2 0.2980 0.6908 0.2885 1.0
]
|
[0.766,0.766,0.265,0.305,0.493,0.541,0.317,0.495,0.278,0.495,0.541,0.493,0.155,0.155,0.535,0.624,0.419,0.651,0.374,0.75,1.0,0.978,0.345,0.341,0.278,0.274,0.133,0.131,0.131,0.127,0.114,0.112,0.108,0.108,0.094,0.093,0.087,0.085,0.085,0.085]
|
COD
|
2222849
|
C15H17BrN2O4S
|
data_[H68C60S4Br4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1835]
_cell_length_b [17.5442]
_cell_length_c [15.1865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C15SBr(NO2)2]
_chemical_formula_sum '[H68 C60 S4 Br4 N8 O16]'
_cell_volume [1643.0299]
_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 0.0162 0.0619 0.0608 1.0
H H1 4 0.0163 0.1022 0.9129 1.0
H H2 4 0.0588 0.0892 0.2257 1.0
H H3 4 0.0673 0.1882 0.9436 1.0
H H4 4 0.0931 0.5171 0.9286 1.0
H H5 4 0.1080 0.1746 0.2584 1.0
H H6 4 0.1133 0.2165 0.1116 1.0
H H7 4 0.2286 0.7217 0.3306 1.0
H H8 4 0.2368 0.7372 0.9785 1.0
H H9 4 0.2408 0.1043 0.0476 1.0
H H10 4 0.2448 0.5227 0.1974 1.0
H H11 4 0.2508 0.6164 0.8511 1.0
H H12 4 0.2797 0.6359 0.3613 1.0
H H13 4 0.2873 0.1278 0.2101 1.0
H H14 4 0.3590 0.5576 0.4897 1.0
H H15 4 0.4007 0.6215 0.1176 1.0
H H16 4 0.4587 0.7189 0.4643 1.0
C C17 4 0.0087 0.6408 0.5414 1.0
C C18 4 0.0387 0.1673 0.1233 1.0
C C19 4 0.0824 0.1119 0.0488 1.0
C C20 4 0.1315 0.1370 0.2124 1.0
C C21 4 0.2040 0.6833 0.3765 1.0
C C22 4 0.2275 0.5097 0.9032 1.0
C C23 4 0.2535 0.6566 0.5402 1.0
C C24 4 0.3001 0.7124 0.4662 1.0
C C25 4 0.3201 0.5682 0.8572 1.0
C C26 4 0.3338 0.0597 0.4115 1.0
C C27 4 0.3424 0.6864 0.6299 1.0
C C28 4 0.3782 0.5149 0.1714 1.0
C C29 4 0.4704 0.5734 0.1246 1.0
C C30 4 0.4836 0.0550 0.6797 1.0
C C31 4 0.4922 0.0694 0.8963 1.0
S S32 4 0.3650 0.1309 0.7347 1.0
Br Br33 4 0.2031 0.1395 0.4738 1.0
N N34 4 0.3730 0.5852 0.5335 1.0
N N35 4 0.4948 0.6312 0.6646 1.0
O O36 4 0.1450 0.1124 0.7482 1.0
O O37 4 0.2937 0.7450 0.6640 1.0
O O38 4 0.3747 0.0137 0.8829 1.0
O O39 4 0.4194 0.2010 0.6948 1.0
]
|
[0.206,0.277,0.261,0.346,0.245,0.377,0.423,0.555,0.328,0.481,0.466,0.543,0.262,0.464,0.282,0.571,0.496,0.195,0.663,0.341,1.0,0.617,0.596,0.478,0.407,0.375,0.366,0.333,0.284,0.268,0.265,0.252,0.251,0.249,0.246,0.224,0.224,0.22,0.214,0.209]
|
COD
|
2232421
|
C12H11NO5
|
data_[H44C48N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3350]
_cell_length_b [10.4350]
_cell_length_c [12.6766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12NO5]
_chemical_formula_sum '[H44 C48 N4 O20]'
_cell_volume [1100.8411]
_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 0.0342 0.1441 0.6064 1.0
H H1 4 0.0760 0.1419 0.0478 1.0
H H2 4 0.1092 0.7232 0.7996 1.0
H H3 4 0.1485 0.0630 0.4216 1.0
H H4 4 0.1882 0.0619 0.2567 1.0
H H5 4 0.2507 0.7041 0.0206 1.0
H H6 4 0.3114 0.5559 0.3111 1.0
H H7 4 0.3430 0.1387 0.5962 1.0
H H8 4 0.4037 0.0082 0.0650 1.0
H H9 4 0.4169 0.7082 0.8918 1.0
H H10 4 0.4319 0.1312 0.2708 1.0
C C11 4 0.0306 0.6849 0.7318 1.0
C C12 4 0.0380 0.6950 0.6241 1.0
C C13 4 0.0804 0.1368 0.9761 1.0
C C14 4 0.0939 0.1176 0.7629 1.0
C C15 4 0.1727 0.7314 0.1191 1.0
C C16 4 0.2042 0.0715 0.9696 1.0
C C17 4 0.2123 0.0603 0.8634 1.0
C C18 4 0.2450 0.0925 0.4259 1.0
C C19 4 0.2686 0.0908 0.3285 1.0
C C20 4 0.3605 0.1366 0.5296 1.0
C C21 4 0.4135 0.1326 0.3370 1.0
C C22 4 0.4970 0.6779 0.9633 1.0
N N23 4 0.4724 0.6750 0.0598 1.0
O O24 4 0.1073 0.1047 0.6596 1.0
O O25 4 0.1607 0.7100 0.0164 1.0
O O26 4 0.2897 0.6955 0.2122 1.0
O O27 4 0.3212 0.0183 0.0719 1.0
O O28 4 0.3426 0.5026 0.3644 1.0
]
|
[0.309,0.298,0.285,0.336,0.198,0.219,0.592,0.441,0.475,0.47,0.259,0.373,0.304,0.306,0.316,0.16,0.386,0.514,0.232,0.248,1.0,0.507,0.32,0.309,0.306,0.301,0.287,0.26,0.24,0.23,0.228,0.194,0.19,0.168,0.16,0.144,0.144,0.129,0.126,0.12]
|
COD
|
2214268
|
C26H18N2O8Zn
|
data_[Zn4H72C104N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.9400]
_cell_length_b [9.6078]
_cell_length_c [14.7942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH18C26(NO4)2]
_chemical_formula_sum '[Zn4 H72 C104 N8 O32]'
_cell_volume [2411.4998]
_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 0.3744 0.2500 1.0
H H1 8 0.0082 0.2244 0.5425 1.0
H H2 8 0.0175 0.0995 0.8480 1.0
H H3 8 0.0863 0.4056 0.7170 1.0
H H4 8 0.1161 0.4673 0.4875 1.0
H H5 8 0.1228 0.0512 0.4286 1.0
H H6 8 0.1787 0.0486 0.2309 1.0
H H7 8 0.1878 0.2517 0.8141 1.0
H H8 8 0.2165 0.2750 0.3809 1.0
H H9 8 0.2187 0.6172 0.5929 1.0
C C10 8 0.0346 0.1638 0.9908 1.0
C C11 8 0.0501 0.0886 0.9251 1.0
C C12 8 0.0653 0.2236 0.1781 1.0
C C13 8 0.0826 0.8515 0.6055 1.0
C C14 8 0.1129 0.0013 0.4729 1.0
C C15 8 0.1133 0.4008 0.7940 1.0
C C16 8 0.1307 0.4750 0.9519 1.0
C C17 8 0.1460 0.0587 0.1538 1.0
C C18 8 0.1615 0.0171 0.5884 1.0
C C19 8 0.1745 0.3080 0.8518 1.0
C C20 8 0.1927 0.3851 0.0160 1.0
C C21 8 0.2163 0.2985 0.9667 1.0
C C22 8 0.2311 0.1106 0.6464 1.0
N N23 8 0.0905 0.4839 0.8418 1.0
O O24 8 0.0057 0.3030 0.1302 1.0
O O25 8 0.1077 0.2046 0.2813 1.0
O O26 8 0.2257 0.3777 0.2531 1.0
O O27 8 0.2443 0.8243 0.0813 1.0
]
|
[0.609,0.254,0.644,0.117,0.315,0.574,0.501,0.841,0.449,0.828,0.625,0.342,0.885,0.326,0.833,0.627,0.424,0.645,0.828,0.774,1.0,0.575,0.395,0.329,0.263,0.241,0.217,0.207,0.202,0.196,0.194,0.188,0.185,0.163,0.152,0.147,0.143,0.128,0.118,0.111]
|
COD
|
2201848
|
C20H9F5
|
data_[H36C80F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9310]
_cell_length_b [7.4480]
_cell_length_c [19.3580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9(C4F)5]
_chemical_formula_sum '[H36 C80 F20]'
_cell_volume [1500.5455]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0315 0.5912 0.3094 1.0
H H1 4 0.0572 0.1177 0.1171 1.0
H H2 4 0.1641 0.6329 0.9309 1.0
H H3 4 0.1844 0.1199 0.0686 1.0
H H4 4 0.3450 0.7276 0.5463 1.0
H H5 4 0.3936 0.0201 0.1562 1.0
H H6 4 0.4747 0.2190 0.5640 1.0
H H7 4 0.4757 0.1866 0.9506 1.0
H H8 4 0.4792 0.5925 0.7911 1.0
C C9 4 0.0122 0.6202 0.1370 1.0
C C10 4 0.0144 0.0475 0.2465 1.0
C C11 4 0.0563 0.5464 0.2158 1.0
C C12 4 0.0843 0.6206 0.1060 1.0
C C13 4 0.1353 0.5049 0.7804 1.0
C C14 4 0.1414 0.0760 0.1520 1.0
C C15 4 0.1815 0.0172 0.7638 1.0
C C16 4 0.1929 0.0113 0.2335 1.0
C C17 4 0.2060 0.5507 0.1548 1.0
C C18 4 0.2177 0.0776 0.1233 1.0
C C19 4 0.2355 0.5904 0.8635 1.0
C C20 4 0.2361 0.6493 0.9316 1.0
C C21 4 0.2560 0.0163 0.7350 1.0
C C22 4 0.3191 0.5529 0.7854 1.0
C C23 4 0.3432 0.0162 0.1759 1.0
C C24 4 0.3443 0.7327 0.0005 1.0
C C25 4 0.3453 0.6180 0.8658 1.0
C C26 4 0.3952 0.5503 0.7567 1.0
C C27 4 0.4520 0.7422 0.5023 1.0
C C28 4 0.4532 0.7013 0.9349 1.0
F F29 4 0.0374 0.6904 0.0287 1.0
F F30 4 0.1041 0.1983 0.4118 1.0
F F31 4 0.2326 0.0855 0.8423 1.0
F F32 4 0.2764 0.5479 0.1249 1.0
F F33 4 0.3754 0.0834 0.7835 1.0
]
|
[0.207,0.246,0.153,0.265,0.126,0.246,0.339,0.25,0.519,0.442,0.471,0.345,0.589,0.295,0.865,0.518,0.861,0.103,0.276,0.852,1.0,0.653,0.363,0.333,0.261,0.261,0.246,0.203,0.195,0.192,0.131,0.124,0.119,0.107,0.105,0.102,0.096,0.092,0.091,0.086]
|
COD
|
2212918
|
C10H13NOS
|
data_[H26C20S2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9054]
_cell_length_b [7.4497]
_cell_length_c [11.9638]
_cell_angle_alpha [89.3210]
_cell_angle_beta [82.2070]
_cell_angle_gamma [85.9310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C10SNO]
_chemical_formula_sum '[H26 C20 S2 N2 O2]'
_cell_volume [520.1522]
_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 0.0933 0.6622 0.6599 1.0
H H1 2 0.1207 0.7181 0.2406 1.0
H H2 2 0.1251 0.3228 0.5379 1.0
H H3 2 0.1308 0.9200 0.8982 1.0
H H4 2 0.1328 0.1098 0.5414 1.0
H H5 2 0.2299 0.0562 0.3396 1.0
H H6 2 0.2507 0.5888 0.0641 1.0
H H7 2 0.2910 0.5826 0.2970 1.0
H H8 2 0.2996 0.2131 0.6070 1.0
H H9 2 0.3666 0.6535 0.5019 1.0
H H10 2 0.3888 0.7318 0.2120 1.0
H H11 2 0.4217 0.4525 0.1209 1.0
H H12 2 0.4978 0.0465 0.1809 1.0
C C13 2 0.0641 0.2676 0.1017 1.0
C C14 2 0.2239 0.2134 0.5399 1.0
C C15 2 0.2302 0.7190 0.6607 1.0
C C16 2 0.2681 0.6499 0.2291 1.0
C C17 2 0.2702 0.8091 0.7569 1.0
C C18 2 0.2741 0.5231 0.1335 1.0
C C19 2 0.3660 0.1143 0.3401 1.0
C C20 2 0.3950 0.7143 0.5664 1.0
C C21 2 0.4008 0.2049 0.4369 1.0
C C22 2 0.4736 0.8921 0.7548 1.0
S S23 2 0.2291 0.2165 0.9804 1.0
N N24 2 0.1111 0.8289 0.8566 1.0
O O25 2 0.0880 0.4060 0.1663 1.0
]
|
[0.264,0.331,0.266,0.156,0.42,0.382,0.251,0.198,0.495,0.229,0.474,0.54,0.532,0.34,0.281,0.535,0.572,0.531,0.178,0.481,1.0,0.343,0.299,0.23,0.168,0.157,0.123,0.111,0.107,0.106,0.102,0.1,0.091,0.091,0.086,0.085,0.08,0.08,0.08,0.079]
|
COD
|
2207938
|
C20H17N
|
data_[H68C80N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6128]
_cell_length_b [13.6270]
_cell_length_c [19.4420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C20N]
_chemical_formula_sum '[H68 C80 N4]'
_cell_volume [1487.0335]
_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 0.0287 0.3441 0.0706 1.0
H H1 4 0.0644 0.0318 0.9861 1.0
H H2 4 0.0713 0.1094 0.1608 1.0
H H3 4 0.1001 0.0910 0.6567 1.0
H H4 4 0.1002 0.3287 0.9129 1.0
H H5 4 0.1005 0.9566 0.0462 1.0
H H6 4 0.1270 0.1924 0.4729 1.0
H H7 4 0.1760 0.2730 0.8029 1.0
H H8 4 0.1837 0.0142 0.4993 1.0
H H9 4 0.1950 0.6823 0.1589 1.0
H H10 4 0.1961 0.9905 0.3453 1.0
H H11 4 0.2084 0.8984 0.7605 1.0
H H12 4 0.2116 0.3192 0.3997 1.0
H H13 4 0.2173 0.4448 0.5853 1.0
H H14 4 0.2199 0.7728 0.5252 1.0
H H15 4 0.2344 0.1633 0.7059 1.0
H H16 4 0.2489 0.4935 0.8569 1.0
C C17 4 0.0001 0.7821 0.6066 1.0
C C18 4 0.0200 0.2342 0.6376 1.0
C C19 4 0.0296 0.0642 0.1945 1.0
C C20 4 0.0474 0.2490 0.8280 1.0
C C21 4 0.0820 0.1499 0.6843 1.0
C C22 4 0.0883 0.4313 0.2039 1.0
C C23 4 0.0886 0.8903 0.9521 1.0
C C24 4 0.1038 0.6785 0.6991 1.0
C C25 4 0.1059 0.9936 0.3053 1.0
C C26 4 0.1143 0.3915 0.5880 1.0
C C27 4 0.1479 0.9737 0.0003 1.0
C C28 4 0.1577 0.3214 0.0960 1.0
C C29 4 0.1626 0.0596 0.2545 1.0
C C30 4 0.1633 0.5032 0.3164 1.0
C C31 4 0.1675 0.3148 0.6323 1.0
C C32 4 0.1841 0.7337 0.9025 1.0
C C33 4 0.1921 0.7482 0.5691 1.0
C C34 4 0.2001 0.3577 0.1617 1.0
C C35 4 0.2223 0.4367 0.2649 1.0
C C36 4 0.2353 0.8103 0.9464 1.0
N N37 4 0.0935 0.6312 0.7622 1.0
]
|
[0.233,0.249,0.101,0.32,0.21,0.249,0.232,0.318,0.176,0.215,0.196,0.153,0.298,0.28,0.399,0.306,0.24,0.356,0.418,0.503,1.0,0.997,0.566,0.47,0.452,0.428,0.335,0.297,0.271,0.243,0.237,0.227,0.216,0.21,0.192,0.187,0.172,0.17,0.155,0.146]
|
COD
|
2200457
|
C18H16O3
|
data_[H128C144O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.4160]
_cell_length_b [7.5200]
_cell_length_c [19.4870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16(C6O)3]
_chemical_formula_sum '[H128 C144 O24]'
_cell_volume [2774.5892]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0435 0.2923 0.0916 1.0
H H1 8 0.0452 0.4661 0.2210 1.0
H H2 8 0.0567 0.3079 0.6448 1.0
H H3 8 0.0674 0.0057 0.5848 1.0
H H4 8 0.0699 0.4978 0.5212 1.0
H H5 8 0.0998 0.0823 0.7987 1.0
H H6 8 0.1194 0.0981 0.5087 1.0
H H7 8 0.1217 0.4113 0.9445 1.0
H H8 8 0.1666 0.1833 0.6788 1.0
H H9 8 0.1720 0.1287 0.2893 1.0
H H10 8 0.1767 0.3511 0.4095 1.0
H H11 8 0.1805 0.2086 0.9094 1.0
H H12 8 0.2275 0.3153 0.5724 1.0
H H13 8 0.2349 0.7731 0.7087 1.0
H H14 8 0.2363 0.4867 0.1074 1.0
H H15 8 0.2464 0.0082 0.1299 1.0
C C16 8 0.0582 0.1159 0.3399 1.0
C C17 8 0.0643 0.7441 0.5603 1.0
C C18 8 0.0787 0.9204 0.5564 1.0
C C19 8 0.0801 0.6199 0.5188 1.0
C C20 8 0.0900 0.4808 0.7358 1.0
C C21 8 0.0969 0.3473 0.6902 1.0
C C22 8 0.1098 0.9756 0.5113 1.0
C C23 8 0.1111 0.3256 0.9735 1.0
C C24 8 0.1174 0.0022 0.3435 1.0
C C25 8 0.1268 0.1495 0.9699 1.0
C C26 8 0.1459 0.3167 0.3542 1.0
C C27 8 0.1485 0.4642 0.3027 1.0
C C28 8 0.1617 0.0976 0.9214 1.0
C C29 8 0.1620 0.2723 0.7108 1.0
C C30 8 0.1707 0.1339 0.3399 1.0
C C31 8 0.2135 0.4564 0.8236 1.0
C C32 8 0.2203 0.3254 0.7772 1.0
C C33 8 0.2403 0.0813 0.4077 1.0
O O34 8 0.0018 0.0704 0.3328 1.0
O O35 8 0.0745 0.2916 0.3428 1.0
O O36 8 0.2207 0.0174 0.4648 1.0
]
|
[0.196,0.346,0.411,0.581,0.287,0.49,0.557,0.428,0.5,0.593,0.63,0.401,0.92,0.596,0.161,0.188,0.956,0.82,0.413,0.402,1.0,0.715,0.708,0.671,0.623,0.567,0.495,0.466,0.425,0.415,0.408,0.362,0.356,0.349,0.319,0.277,0.263,0.243,0.227,0.221]
|
COD
|
2239107
|
Li2MnO12P4
|
data_[Li8Mn4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4295]
_cell_length_b [9.2755]
_cell_length_c [10.0972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Mn(PO3)4]
_chemical_formula_sum '[Li8 Mn4 P16 O48]'
_cell_volume [883.1347]
_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 8 0.0036 0.1031 0.3305 1.0
Mn Mn1 4 0.0123 0.2500 0.6970 1.0
P P2 8 0.2078 0.5374 0.1103 1.0
P P3 4 0.1947 0.7500 0.8932 1.0
P P4 4 0.2272 0.2500 0.9843 1.0
O O5 8 0.1164 0.5724 0.2261 1.0
O O6 8 0.1355 0.0595 0.6203 1.0
O O7 8 0.1481 0.6163 0.9823 1.0
O O8 8 0.1725 0.1237 0.0770 1.0
O O9 4 0.0996 0.7500 0.7763 1.0
O O10 4 0.1144 0.7500 0.4802 1.0
O O11 4 0.1466 0.2500 0.8602 1.0
O O12 4 0.1497 0.2500 0.3747 1.0
]
|
[0.652,0.307,0.336,0.29,0.8,0.424,0.763,0.546,0.764,0.209,0.212,0.664,0.631,0.555,0.803,0.907,0.872,0.552,0.396,0.845,1.0,0.848,0.673,0.673,0.665,0.643,0.503,0.366,0.348,0.326,0.319,0.3,0.294,0.276,0.269,0.269,0.266,0.263,0.261,0.26]
|
COD
|
2216322
|
C9H14N2OSi
|
data_[Si4H56C36N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9550]
_cell_length_b [11.0928]
_cell_length_c [11.2096]
_cell_angle_alpha [80.5113]
_cell_angle_beta [82.6627]
_cell_angle_gamma [67.2202]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH14C9N2O]
_chemical_formula_sum '[Si4 H56 C36 N8 O4]'
_cell_volume [1122.9132]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.1550 0.2056 0.4131 1.0
Si Si1 2 0.2992 0.9233 0.8650 1.0
H H2 2 0.0141 0.7380 0.4174 1.0
H H3 2 0.0342 0.6096 0.5136 1.0
H H4 2 0.0439 0.9788 0.8696 1.0
H H5 2 0.0770 0.4152 0.7258 1.0
H H6 2 0.0774 0.1090 0.8681 1.0
H H7 2 0.0987 0.0455 0.7455 1.0
H H8 2 0.0997 0.7143 0.5360 1.0
H H9 2 0.1106 0.0146 0.3958 1.0
H H10 2 0.1427 0.6525 0.9730 1.0
H H11 2 0.1951 0.9912 0.5149 1.0
H H12 2 0.2223 0.2940 0.2244 1.0
H H13 2 0.2573 0.8370 0.0663 1.0
H H14 2 0.2596 0.7677 0.7754 1.0
H H15 2 0.2775 0.7285 0.3080 1.0
H H16 2 0.2807 0.2914 0.0345 1.0
H H17 2 0.2827 0.9816 0.3845 1.0
H H18 2 0.2869 0.3524 0.8248 1.0
H H19 2 0.2875 0.3279 0.4570 1.0
H H20 2 0.2890 0.6277 0.6675 1.0
H H21 2 0.2913 0.9669 0.0648 1.0
H H22 2 0.3052 0.5434 0.2163 1.0
H H23 2 0.3201 0.1967 0.5516 1.0
H H24 2 0.3984 0.1893 0.4177 1.0
H H25 2 0.4051 0.0848 0.8225 1.0
H H26 2 0.4119 0.0228 0.7016 1.0
H H27 2 0.4220 0.8301 0.0437 1.0
H H28 2 0.4645 0.7254 0.4106 1.0
H H29 2 0.4735 0.0568 0.1983 1.0
C C30 2 0.0187 0.7034 0.5037 1.0
C C31 2 0.0515 0.2697 0.1861 1.0
C C32 2 0.0537 0.6512 0.0142 1.0
C C33 2 0.0669 0.3113 0.0536 1.0
C C34 2 0.0738 0.3878 0.8106 1.0
C C35 2 0.1072 0.0263 0.8333 1.0
C C36 2 0.1900 0.0272 0.4290 1.0
C C37 2 0.1957 0.3146 0.9920 1.0
C C38 2 0.1991 0.3517 0.8689 1.0
C C39 2 0.3083 0.2331 0.4661 1.0
C C40 2 0.3199 0.8848 0.0291 1.0
C C41 2 0.3658 0.6531 0.3123 1.0
C C42 2 0.3791 0.5544 0.6728 1.0
C C43 2 0.3823 0.5446 0.2575 1.0
C C44 2 0.4255 0.0029 0.7887 1.0
C C45 2 0.4666 0.6806 0.7940 1.0
C C46 2 0.4783 0.6506 0.3727 1.0
C C47 2 0.4854 0.5628 0.7358 1.0
N N48 2 0.0520 0.6134 0.1337 1.0
N N49 2 0.1533 0.2654 0.2575 1.0
N N50 2 0.3333 0.7777 0.8026 1.0
N N51 2 0.3942 0.4505 0.6186 1.0
O O52 2 0.0521 0.7619 0.7689 1.0
O O53 2 0.4275 0.3101 0.1677 1.0
]
|
[0.2,0.295,0.19,0.265,0.3,0.189,0.293,0.492,0.255,0.271,0.271,0.593,0.412,0.386,0.316,0.547,0.596,0.38,0.29,0.504,1.0,0.805,0.54,0.53,0.457,0.437,0.417,0.36,0.358,0.356,0.339,0.323,0.314,0.302,0.291,0.287,0.286,0.278,0.238,0.238]
|
COD
|
2228746
|
C24H48Cl2N6Ti
|
data_[Ti2H96C48N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2810]
_cell_length_b [13.3678]
_cell_length_c [13.6178]
_cell_angle_alpha [86.2660]
_cell_angle_beta [75.8410]
_cell_angle_gamma [82.3040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiH48C24(N3Cl)2]
_chemical_formula_sum '[Ti2 H96 C48 N12 Cl4]'
_cell_volume [1447.6894]
_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
[
Ti Ti0 2 0.0243 0.2206 0.2340 1.0
H H1 2 0.0170 0.0945 0.8636 1.0
H H2 2 0.0252 0.7776 0.4809 1.0
H H3 2 0.0539 0.0470 0.7543 1.0
H H4 2 0.0563 0.1100 0.5400 1.0
H H5 2 0.0678 0.2753 0.8352 1.0
H H6 2 0.0738 0.3313 0.7269 1.0
H H7 2 0.0762 0.5804 0.0806 1.0
H H8 2 0.0868 0.4525 0.8400 1.0
H H9 2 0.0904 0.9780 0.8489 1.0
H H10 2 0.1135 0.2040 0.5842 1.0
H H11 2 0.1150 0.5906 0.5265 1.0
H H12 2 0.1393 0.4919 0.6720 1.0
H H13 2 0.1411 0.7721 0.2427 1.0
H H14 2 0.1663 0.0651 0.0086 1.0
H H15 2 0.1714 0.3437 0.4067 1.0
H H16 2 0.2144 0.6185 0.3241 1.0
H H17 2 0.2226 0.7255 0.1336 1.0
H H18 2 0.2267 0.9464 0.0015 1.0
H H19 2 0.2328 0.4222 0.0045 1.0
H H20 2 0.2350 0.9383 0.1743 1.0
H H21 2 0.2423 0.3064 0.9780 1.0
H H22 2 0.2479 0.6603 0.5437 1.0
H H23 2 0.2495 0.9770 0.4537 1.0
H H24 2 0.3073 0.5449 0.5147 1.0
H H25 2 0.3080 0.5338 0.7770 1.0
H H26 2 0.3105 0.3119 0.4702 1.0
H H27 2 0.3141 0.8161 0.3823 1.0
H H28 2 0.3158 0.1406 0.4370 1.0
H H29 2 0.3375 0.1459 0.8331 1.0
H H30 2 0.3379 0.1541 0.6606 1.0
H H31 2 0.3495 0.0213 0.0218 1.0
H H32 2 0.3567 0.5372 0.1268 1.0
H H33 2 0.3570 0.2976 0.3503 1.0
H H34 2 0.3589 0.4764 0.2321 1.0
H H35 2 0.3764 0.6200 0.6964 1.0
H H36 2 0.3799 0.6512 0.2471 1.0
H H37 2 0.4052 0.3641 0.9420 1.0
H H38 2 0.4068 0.2540 0.6848 1.0
H H39 2 0.4097 0.9867 0.7625 1.0
H H40 2 0.4129 0.1734 0.0687 1.0
H H41 2 0.4166 0.3781 0.1095 1.0
H H42 2 0.4191 0.8195 0.4662 1.0
H H43 2 0.4214 0.5038 0.6674 1.0
H H44 2 0.4282 0.7653 0.9654 1.0
H H45 2 0.4445 0.9924 0.4266 1.0
H H46 2 0.4696 0.8344 0.1924 1.0
H H47 2 0.4786 0.0075 0.1577 1.0
H H48 2 0.4964 0.2101 0.1522 1.0
C C49 2 0.0054 0.3257 0.7972 1.0
C C50 2 0.0156 0.0337 0.8274 1.0
C C51 2 0.0227 0.5724 0.1537 1.0
C C52 2 0.0777 0.1806 0.5271 1.0
C C53 2 0.0996 0.3986 0.2172 1.0
C C54 2 0.1618 0.7097 0.2039 1.0
C C55 2 0.1624 0.9947 0.1486 1.0
C C56 2 0.1776 0.5604 0.6645 1.0
C C57 2 0.2153 0.5919 0.5523 1.0
C C58 2 0.2158 0.1890 0.4301 1.0
C C59 2 0.2273 0.0812 0.2872 1.0
C C60 2 0.2324 0.0081 0.0350 1.0
C C61 2 0.2684 0.2950 0.4128 1.0
C C62 2 0.2692 0.6287 0.2515 1.0
C C63 2 0.2936 0.5290 0.1981 1.0
C C64 2 0.3042 0.3572 0.9960 1.0
C C65 2 0.3349 0.5539 0.7049 1.0
C C66 2 0.3538 0.3246 0.0938 1.0
C C67 2 0.3581 0.9615 0.4041 1.0
C C68 2 0.4055 0.8473 0.3991 1.0
C C69 2 0.4317 0.1796 0.6805 1.0
C C70 2 0.4470 0.1333 0.7835 1.0
C C71 2 0.4687 0.2273 0.0867 1.0
C C72 2 0.4988 0.9800 0.2235 1.0
N N73 2 0.0428 0.6309 0.7243 1.0
N N74 2 0.1295 0.4985 0.2013 1.0
N N75 2 0.1565 0.1591 0.3444 1.0
N N76 2 0.1657 0.0867 0.2024 1.0
N N77 2 0.2056 0.3181 0.1799 1.0
N N78 2 0.3450 0.0032 0.3040 1.0
Cl Cl79 2 0.0624 0.7685 0.9168 1.0
Cl Cl80 2 0.2289 0.8284 0.6710 1.0
]
|
[0.465,0.37,0.366,0.524,0.591,0.563,0.64,0.531,0.594,0.391,0.257,0.522,0.301,0.527,0.563,0.312,0.276,0.601,0.639,0.548,1.0,0.923,0.89,0.832,0.786,0.78,0.738,0.71,0.708,0.662,0.641,0.63,0.627,0.602,0.594,0.58,0.56,0.552,0.524,0.518]
|
COD
|
2011076
|
C7H14O6P2
|
data_[P8H56C28O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.4560]
_cell_length_b [5.5761]
_cell_length_c [11.9512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H14C7O6]
_chemical_formula_sum '[P8 H56 C28 O24]'
_cell_volume [1093.2395]
_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 0.1262 0.1858 0.5914 1
H H1 8 0.0409 0.2880 0.9193 1
H H2 8 0.0584 0.3850 0.1635 1
H H3 8 0.0634 0.0720 0.8415 1
H H4 8 0.0918 0.4090 0.2922 1
H H5 8 0.1922 0.1560 0.0541 1
H H6 8 0.2032 0.1030 0.1824 1
H H7 8 0.2459 0.4770 0.4122 1
C C8 8 0.0230 0.1814 0.8540 1
C C9 8 0.0717 0.4978 0.7270 1
C C10 8 0.2040 0.0333 0.1068 1
C C11 4 0.0000 0.3347 0.7500 1
O O12 8 0.0466 0.0406 0.6169 1
O O13 8 0.1192 0.3172 0.4839 1
O O14 8 0.1416 0.3551 0.6983 1
]
|
[0.418,0.271,0.434,0.82,0.702,0.295,0.41,0.793,0.635,0.362,0.377,0.943,0.932,0.602,0.642,0.838,0.811,0.968,0.861,0.872,1.0,0.937,0.891,0.733,0.656,0.596,0.569,0.563,0.524,0.522,0.474,0.444,0.423,0.399,0.393,0.39,0.386,0.379,0.378,0.377]
|
COD
|
2227634
|
C12H20As6CuMo6N8O30
|
data_[Cu2Mo12As12H40C24N16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5696]
_cell_length_b [19.2842]
_cell_length_c [10.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuMo6As6H20C12(N4O15)2]
_chemical_formula_sum '[Cu2 Mo12 As12 H40 C24 N16 O60]'
_cell_volume [2043.1186]
_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
Mo Mo1 4 0.0193 0.1435 0.1889 1.0
Mo Mo2 4 0.2687 0.5549 0.4225 1.0
Mo Mo3 4 0.2912 0.0842 0.1187 1.0
As As4 4 0.0131 0.0221 0.6768 1.0
As As5 4 0.0380 0.1600 0.8616 1.0
As As6 4 0.2443 0.5808 0.7478 1.0
H H7 4 0.1900 0.6911 0.1011 1.0
H H8 4 0.2056 0.2032 0.5297 1.0
H H9 4 0.2388 0.0906 0.4521 1.0
H H10 4 0.2499 0.7169 0.4810 1.0
H H11 4 0.3326 0.2109 0.7565 1.0
H H12 4 0.3760 0.6179 0.1631 1.0
H H13 4 0.3815 0.0249 0.6254 1.0
H H14 4 0.4378 0.0998 0.8118 1.0
H H15 4 0.4477 0.1610 0.4181 1.0
H H16 4 0.4699 0.7321 0.4631 1.0
C C17 4 0.2581 0.1681 0.5787 1.0
C C18 4 0.2700 0.6970 0.0819 1.0
C C19 4 0.3261 0.1725 0.7012 1.0
C C20 4 0.3535 0.0703 0.6296 1.0
C C21 4 0.4245 0.7391 0.0061 1.0
C C22 4 0.4695 0.6807 0.0708 1.0
N N23 4 0.2742 0.1053 0.5320 1.0
N N24 4 0.3006 0.7487 0.0144 1.0
N N25 4 0.3718 0.6554 0.1174 1.0
N N26 4 0.3864 0.1108 0.7346 1.0
O O27 4 0.0018 0.6496 0.1554 1.0
O O28 4 0.0471 0.2263 0.1453 1.0
O O29 4 0.0485 0.5273 0.3288 1.0
O O30 4 0.0708 0.1017 0.0027 1.0
O O31 4 0.0766 0.1036 0.7430 1.0
O O32 4 0.1385 0.6537 0.6931 1.0
O O33 4 0.1601 0.5372 0.8501 1.0
O O34 4 0.1619 0.6375 0.4204 1.0
O O35 4 0.1929 0.5268 0.6035 1.0
O O36 4 0.1939 0.1041 0.2460 1.0
O O37 4 0.2865 0.5577 0.2652 1.0
O O38 4 0.2956 0.0416 0.9539 1.0
O O39 4 0.3348 0.1657 0.0847 1.0
O O40 4 0.4095 0.5904 0.5244 1.0
O O41 4 0.4277 0.0506 0.2328 1.0
]
|
[0.368,0.699,0.296,0.398,0.696,0.709,0.341,0.644,0.934,0.432,0.11,0.65,0.141,0.321,0.962,0.332,0.311,0.222,0.324,0.368,1.0,0.905,0.897,0.882,0.576,0.529,0.507,0.45,0.45,0.438,0.419,0.366,0.36,0.357,0.354,0.35,0.346,0.334,0.332,0.328]
|
COD
|
2019584
|
C28H52Cl4Fe2N4O
|
data_[Fe8H208C112N16Cl16O4]
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 [P-1]
_cell_length_a [10.1319]
_cell_length_b [15.9591]
_cell_length_c [20.4267]
_cell_angle_alpha [88.4880]
_cell_angle_beta [87.3210]
_cell_angle_gamma [83.1190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2H52C28N4Cl4O]
_chemical_formula_sum '[Fe8 H208 C112 N16 Cl16 O4]'
_cell_volume [3274.8219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0507 0.2935 0.4232 1.0
Fe Fe1 2 0.2250 0.3595 0.8329 1.0
Fe Fe2 2 0.2508 0.1315 0.3399 1.0
Fe Fe3 2 0.4380 0.2032 0.9186 1.0
H H4 2 0.0122 0.5080 0.3853 1.0
H H5 2 0.0184 0.8846 0.0280 1.0
H H6 2 0.0206 0.1698 0.0827 1.0
H H7 2 0.0232 0.2637 0.0535 1.0
H H8 2 0.0258 0.5577 0.3167 1.0
H H9 2 0.0329 0.0369 0.8826 1.0
H H10 2 0.0360 0.7466 0.7262 1.0
H H11 2 0.0369 0.5269 0.7685 1.0
H H12 2 0.0502 0.2879 0.5527 1.0
H H13 2 0.0615 0.9698 0.4571 1.0
H H14 2 0.0622 0.4078 0.1889 1.0
H H15 2 0.0709 0.1623 0.6419 1.0
H H16 2 0.0739 0.8895 0.5605 1.0
H H17 2 0.0812 0.5928 0.6534 1.0
H H18 2 0.0845 0.0512 0.0116 1.0
H H19 2 0.0849 0.2383 0.1230 1.0
H H20 2 0.0935 0.6767 0.8177 1.0
H H21 2 0.1010 0.9241 0.3889 1.0
H H22 2 0.1046 0.1242 0.5043 1.0
H H23 2 0.1275 0.2100 0.9520 1.0
H H24 2 0.1280 0.8453 0.1649 1.0
H H25 2 0.1290 0.7601 0.3883 1.0
H H26 2 0.1294 0.5661 0.3723 1.0
H H27 2 0.1309 0.8354 0.6656 1.0
H H28 2 0.1314 0.9725 0.7983 1.0
H H29 2 0.1323 0.7089 0.1429 1.0
H H30 2 0.1481 0.3360 0.2799 1.0
H H31 2 0.1494 0.9793 0.9201 1.0
H H32 2 0.1522 0.0799 0.6096 1.0
H H33 2 0.1539 0.4085 0.5662 1.0
H H34 2 0.1551 0.0514 0.7510 1.0
H H35 2 0.1596 0.4282 0.4594 1.0
H H36 2 0.1610 0.1345 0.8532 1.0
H H37 2 0.1629 0.7143 0.4572 1.0
H H38 2 0.1631 0.6573 0.0413 1.0
H H39 2 0.1699 0.7442 0.2560 1.0
H H40 2 0.1967 0.6069 0.7802 1.0
H H41 2 0.1968 0.5089 0.2357 1.0
H H42 2 0.1998 0.9145 0.2004 1.0
H H43 2 0.2010 0.7267 0.5577 1.0
H H44 2 0.2058 0.7234 0.9530 1.0
H H45 2 0.2090 0.3700 0.1087 1.0
H H46 2 0.2091 0.6241 0.1730 1.0
H H47 2 0.2117 0.3601 0.6303 1.0
H H48 2 0.2124 0.9315 0.4408 1.0
H H49 2 0.2257 0.3095 0.0082 1.0
H H50 2 0.2304 0.0850 0.1071 1.0
H H51 2 0.2316 0.5693 0.0725 1.0
H H52 2 0.2340 0.7999 0.7746 1.0
H H53 2 0.2405 0.8116 0.2943 1.0
H H54 2 0.2494 0.8853 0.1281 1.0
H H55 2 0.2522 0.9649 0.7446 1.0
H H56 2 0.2541 0.5703 0.9570 1.0
H H57 2 0.2614 0.7757 0.4236 1.0
H H58 2 0.2617 0.2211 0.6420 1.0
H H59 2 0.2781 0.9302 0.5536 1.0
H H60 2 0.2788 0.2871 0.1451 1.0
H H61 2 0.2803 0.6251 0.6267 1.0
H H62 2 0.2899 0.4310 0.5944 1.0
H H63 2 0.3002 0.2018 0.5056 1.0
H H64 2 0.3039 0.5252 0.2876 1.0
H H65 2 0.3093 0.7810 0.0711 1.0
H H66 2 0.3119 0.4354 0.2536 1.0
H H67 2 0.3161 0.1437 0.7757 1.0
H H68 2 0.3166 0.7193 0.2817 1.0
H H69 2 0.3169 0.7276 0.8950 1.0
H H70 2 0.3175 0.3595 0.3551 1.0
H H71 2 0.3196 0.7840 0.9584 1.0
H H72 2 0.3247 0.0735 0.9614 1.0
H H73 2 0.3262 0.7120 0.7832 1.0
H H74 2 0.3275 0.5215 0.4152 1.0
H H75 2 0.3283 0.8816 0.6519 1.0
H H76 2 0.3322 0.6011 0.6984 1.0
H H77 2 0.3338 0.1506 0.1198 1.0
H H78 2 0.3342 0.9174 0.8749 1.0
H H79 2 0.3401 0.1426 0.6023 1.0
H H80 2 0.3457 0.8436 0.5223 1.0
H H81 2 0.3553 0.0916 0.0571 1.0
H H82 2 0.3554 0.9284 0.2805 1.0
H H83 2 0.3648 0.5755 0.8990 1.0
H H84 2 0.3744 0.7841 0.7350 1.0
H H85 2 0.3788 0.2988 0.4511 1.0
H H86 2 0.3884 0.0619 0.6922 1.0
H H87 2 0.3986 0.7949 0.6203 1.0
H H88 2 0.4021 0.5249 0.9656 1.0
H H89 2 0.4031 0.4577 0.5080 1.0
H H90 2 0.4035 0.4244 0.1086 1.0
H H91 2 0.4057 0.6651 0.6520 1.0
H H92 2 0.4066 0.6769 0.1731 1.0
H H93 2 0.4179 0.3835 0.0039 1.0
H H94 2 0.4351 0.6110 0.0689 1.0
H H95 2 0.4369 0.9812 0.8928 1.0
H H96 2 0.4413 0.2817 0.6233 1.0
H H97 2 0.4461 0.4673 0.3744 1.0
H H98 2 0.4487 0.8599 0.3216 1.0
H H99 2 0.4505 0.9192 0.1559 1.0
H H100 2 0.4508 0.9367 0.8231 1.0
H H101 2 0.4577 0.2129 0.0474 1.0
H H102 2 0.4786 0.3358 0.1355 1.0
H H103 2 0.4798 0.9955 0.7370 1.0
H H104 2 0.4853 0.6023 0.5337 1.0
H H105 2 0.4932 0.2222 0.7647 1.0
H H106 2 0.4954 0.7512 0.4459 1.0
H H107 2 0.4961 0.6543 0.4275 1.0
C C108 2 0.0014 0.4132 0.2283 1.0
C C109 2 0.0588 0.1638 0.5376 1.0
C C110 2 0.0718 0.2182 0.0791 1.0
C C111 2 0.0751 0.5278 0.3522 1.0
C C112 2 0.0752 0.0893 0.9726 1.0
C C113 2 0.0831 0.3861 0.2917 1.0
C C114 2 0.0913 0.8408 0.4666 1.0
C C115 2 0.0957 0.6938 0.7153 1.0
C C116 2 0.1087 0.6411 0.7785 1.0
C C117 2 0.1113 0.0380 0.9096 1.0
C C118 2 0.1190 0.9238 0.4357 1.0
C C119 2 0.1307 0.1418 0.6045 1.0
C C120 2 0.1389 0.8456 0.5388 1.0
C C121 2 0.1645 0.4530 0.3247 1.0
C C122 2 0.1681 0.7660 0.4307 1.0
C C123 2 0.1697 0.1596 0.9767 1.0
C C124 2 0.1960 0.7920 0.6433 1.0
C C125 2 0.1989 0.0029 0.7752 1.0
C C126 2 0.2047 0.1920 0.0455 1.0
C C127 2 0.2101 0.0857 0.8770 1.0
C C128 2 0.2133 0.8668 0.1707 1.0
C C129 2 0.2157 0.6697 0.1397 1.0
C C130 2 0.2268 0.7201 0.6932 1.0
C C131 2 0.2322 0.6313 0.0707 1.0
C C132 2 0.2352 0.3855 0.5878 1.0
C C133 2 0.2483 0.2362 0.5404 1.0
C C134 2 0.2517 0.4832 0.2708 1.0
C C135 2 0.2550 0.7651 0.2634 1.0
C C136 2 0.2599 0.1847 0.6036 1.0
C C137 2 0.2652 0.4090 0.3770 1.0
C C138 2 0.2738 0.2706 0.0407 1.0
C C139 2 0.2786 0.8681 0.5555 1.0
C C140 2 0.2841 0.3243 0.1057 1.0
C C141 2 0.2888 0.1235 0.0861 1.0
C C142 2 0.2950 0.0356 0.8280 1.0
C C143 2 0.2971 0.7576 0.7522 1.0
C C144 2 0.2996 0.7297 0.9426 1.0
C C145 2 0.3126 0.7956 0.2003 1.0
C C146 2 0.3129 0.3188 0.5451 1.0
C C147 2 0.3164 0.8352 0.6223 1.0
C C148 2 0.3195 0.6463 0.6651 1.0
C C149 2 0.3296 0.3475 0.4753 1.0
C C150 2 0.3362 0.7185 0.1540 1.0
C C151 2 0.3487 0.5741 0.9467 1.0
C C152 2 0.3679 0.6559 0.0511 1.0
C C153 2 0.3702 0.4636 0.4062 1.0
C C154 2 0.3785 0.0943 0.7905 1.0
C C155 2 0.3878 0.9608 0.8574 1.0
C C156 2 0.3889 0.6570 0.9764 1.0
C C157 2 0.4167 0.3625 0.1029 1.0
C C158 2 0.4192 0.4197 0.4702 1.0
C C159 2 0.4413 0.8916 0.2794 1.0
C C160 2 0.4459 0.8289 0.2222 1.0
C C161 2 0.4471 0.0558 0.7298 1.0
C C162 2 0.4543 0.2966 0.5768 1.0
C C163 2 0.4628 0.3391 0.0335 1.0
N N164 2 0.0191 0.6436 0.6668 1.0
N N165 2 0.0999 0.2474 0.5212 1.0
N N166 2 0.1312 0.7684 0.5787 1.0
N N167 2 0.2054 0.3776 0.4363 1.0
N N168 2 0.2835 0.1236 0.9360 1.0
N N169 2 0.3799 0.7379 0.0882 1.0
N N170 2 0.4129 0.2567 0.0173 1.0
N N171 2 0.4866 0.1308 0.8306 1.0
Cl Cl172 2 0.0905 0.4333 0.9019 1.0
Cl Cl173 2 0.0969 0.5881 0.5229 1.0
Cl Cl174 2 0.1047 0.2913 0.7589 1.0
Cl Cl175 2 0.1128 0.0534 0.2849 1.0
Cl Cl176 2 0.3513 0.4391 0.7801 1.0
Cl Cl177 2 0.3619 0.1954 0.2673 1.0
Cl Cl178 2 0.3916 0.0581 0.4094 1.0
Cl Cl179 2 0.4055 0.9127 0.0267 1.0
O O180 2 0.1531 0.2106 0.3842 1.0
O O181 2 0.3315 0.2844 0.8784 1.0
]
|
[0.243,0.265,0.111,0.173,0.134,0.262,0.132,0.42,0.096,0.252,0.393,0.463,0.192,0.305,0.22,0.203,0.509,0.287,0.109,0.231,1.0,0.841,0.631,0.62,0.549,0.543,0.54,0.536,0.513,0.499,0.489,0.466,0.463,0.462,0.459,0.453,0.448,0.414,0.38,0.376]
|
COD
|
3500032
|
C7H5ClN2O4
|
data_[H20C28N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5171]
_cell_length_b [8.4949]
_cell_length_c [12.0795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N2ClO4]
_chemical_formula_sum '[H20 C28 N8 Cl4 O16]'
_cell_volume [839.5699]
_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 0.0295 0.5243 0.7210 1.0
H H1 4 0.0709 0.1210 0.7128 1.0
H H2 4 0.1162 0.6734 0.4266 1.0
H H3 4 0.3711 0.1021 0.7645 1.0
H H4 4 0.4092 0.2343 0.5410 1.0
C C5 4 0.0688 0.0794 0.7861 1.0
C C6 4 0.2111 0.6478 0.4069 1.0
C C7 4 0.2173 0.5200 0.3357 1.0
C C8 4 0.3520 0.7351 0.4521 1.0
C C9 4 0.3637 0.0170 0.8114 1.0
C C10 4 0.4994 0.7035 0.4292 1.0
C C11 4 0.4996 0.5758 0.3579 1.0
N N12 4 0.3467 0.0367 0.1688 1.0
N N13 4 0.3469 0.6323 0.0292 1.0
Cl Cl14 4 0.0669 0.2432 0.8809 1.0
O O15 4 0.2144 0.5713 0.0228 1.0
O O16 4 0.2445 0.1417 0.1587 1.0
O O17 4 0.3287 0.5988 0.6986 1.0
O O18 4 0.4774 0.5900 0.0960 1.0
]
|
[0.401,0.876,0.342,0.463,0.492,0.289,0.594,0.301,0.332,0.392,0.724,0.739,0.577,0.49,0.268,0.333,0.354,0.116,0.588,0.417,1.0,0.943,0.796,0.735,0.72,0.713,0.567,0.545,0.495,0.482,0.455,0.364,0.358,0.33,0.323,0.303,0.299,0.252,0.225,0.214]
|
COD
|
2201403
|
C19H15N7
|
data_[H60C76N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.2666]
_cell_length_b [7.9438]
_cell_length_c [19.7512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19N7]
_chemical_formula_sum '[H60 C76 N28]'
_cell_volume [1646.2198]
_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 0.0136 0.5036 0.7332 1.0
H H1 4 0.0200 0.1388 0.5435 1.0
H H2 4 0.0408 0.1683 0.0418 1.0
H H3 4 0.0940 0.0696 0.8676 1.0
H H4 4 0.1536 0.0738 0.5018 1.0
H H5 4 0.2268 0.6755 0.9004 1.0
H H6 4 0.2315 0.1119 0.1950 1.0
H H7 4 0.2565 0.2417 0.4023 1.0
H H8 4 0.3448 0.1121 0.3511 1.0
H H9 4 0.3521 0.2000 0.5990 1.0
H H10 4 0.3890 0.5551 0.2861 1.0
H H11 4 0.4341 0.7292 0.4972 1.0
H H12 4 0.4635 0.5422 0.8014 1.0
H H13 4 0.4708 0.2457 0.2976 1.0
H H14 4 0.4858 0.0989 0.0589 1.0
C C15 4 0.0067 0.2494 0.5566 1.0
C C16 4 0.0296 0.1042 0.8037 1.0
C C17 4 0.0799 0.2397 0.1573 1.0
C C18 4 0.0941 0.1876 0.7760 1.0
C C19 4 0.1840 0.7462 0.2837 1.0
C C20 4 0.1980 0.1629 0.2171 1.0
C C21 4 0.2127 0.2394 0.3400 1.0
C C22 4 0.2253 0.6638 0.0460 1.0
C C23 4 0.2279 0.0105 0.5417 1.0
C C24 4 0.2307 0.6645 0.2495 1.0
C C25 4 0.2586 0.7283 0.8775 1.0
C C26 4 0.2651 0.1629 0.3096 1.0
C C27 4 0.3351 0.7398 0.6039 1.0
C C28 4 0.3459 0.0836 0.5996 1.0
C C29 4 0.3566 0.6083 0.3085 1.0
C C30 4 0.3811 0.7146 0.4340 1.0
C C31 4 0.4298 0.6346 0.4000 1.0
C C32 4 0.4546 0.6827 0.1627 1.0
C C33 4 0.4581 0.5124 0.1598 1.0
N N34 4 0.0281 0.1857 0.6860 1.0
N N35 4 0.0366 0.7344 0.1309 1.0
N N36 4 0.0625 0.7120 0.7071 1.0
N N37 4 0.1291 0.7221 0.5028 1.0
N N38 4 0.1363 0.6586 0.1554 1.0
N N39 4 0.1772 0.5649 0.5330 1.0
N N40 4 0.3016 0.5734 0.5934 1.0
]
|
[0.239,0.138,0.382,0.235,0.43,0.283,0.141,0.527,0.583,0.201,0.294,0.159,0.235,0.295,0.836,0.201,0.382,0.669,0.199,0.811,1.0,0.884,0.628,0.569,0.482,0.281,0.273,0.267,0.252,0.244,0.243,0.23,0.201,0.167,0.154,0.148,0.147,0.142,0.14,0.119]
|
COD
|
2218083
|
C16H12Cl2O
|
data_[H96C128Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.4775]
_cell_length_b [28.7764]
_cell_length_c [12.5485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C16Cl2O]
_chemical_formula_sum '[H96 C128 Cl16 O8]'
_cell_volume [2700.1302]
_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 0.0169 0.1779 0.9476 1.0
H H1 8 0.0265 0.0699 0.3240 1.0
H H2 8 0.0458 0.6151 0.6488 1.0
H H3 8 0.0608 0.6448 0.0198 1.0
H H4 8 0.0715 0.5060 0.8762 1.0
H H5 8 0.0851 0.1714 0.5460 1.0
H H6 8 0.0898 0.2463 0.0325 1.0
H H7 8 0.1294 0.6810 0.2071 1.0
H H8 8 0.1338 0.1497 0.4352 1.0
H H9 8 0.1696 0.0356 0.0241 1.0
H H10 8 0.2031 0.7492 0.2925 1.0
H H11 8 0.2100 0.6680 0.8038 1.0
C C12 8 0.0103 0.7096 0.0785 1.0
C C13 8 0.0121 0.7062 0.5840 1.0
C C14 8 0.0316 0.2473 0.9670 1.0
C C15 8 0.0416 0.1648 0.4756 1.0
C C16 8 0.0629 0.0476 0.2748 1.0
C C17 8 0.0895 0.0021 0.3053 1.0
C C18 8 0.0918 0.0595 0.1692 1.0
C C19 8 0.0992 0.7092 0.1759 1.0
C C20 8 0.0998 0.7066 0.6828 1.0
C C21 8 0.1091 0.6204 0.7114 1.0
C C22 8 0.1424 0.5322 0.7331 1.0
C C23 8 0.1435 0.7497 0.7274 1.0
C C24 8 0.1471 0.6642 0.7404 1.0
C C25 8 0.1486 0.0271 0.0945 1.0
C C26 8 0.1661 0.5806 0.7769 1.0
C C27 8 0.1731 0.5185 0.6280 1.0
Cl Cl28 8 0.0619 0.1168 0.1302 1.0
Cl Cl29 8 0.2391 0.0571 0.5353 1.0
O O30 8 0.2255 0.5850 0.8671 1.0
]
|
[0.208,0.654,0.415,0.171,0.295,0.316,0.31,0.276,0.216,0.802,0.356,0.892,0.596,0.505,0.693,0.854,0.453,0.552,0.318,0.414,1.0,0.748,0.605,0.602,0.551,0.439,0.398,0.348,0.325,0.313,0.275,0.268,0.263,0.262,0.26,0.258,0.253,0.253,0.25,0.244]
|
COD
|
2207796
|
C31H42ClCoN4O6
|
data_[Co4H168C124N16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3230]
_cell_length_b [13.3550]
_cell_length_c [25.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH42C31N4ClO6]
_chemical_formula_sum '[Co4 H168 C124 N16 Cl4 O24]'
_cell_volume [3140.8841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4804 0.7450 0.6361 1.0
H H1 4 0.0257 0.5874 0.6735 1.0
H H2 4 0.0694 0.5100 0.4451 1.0
H H3 4 0.0778 0.6423 0.9602 1.0
H H4 4 0.0791 0.2198 0.6094 1.0
H H5 4 0.0839 0.1069 0.1166 1.0
H H6 4 0.0954 0.1981 0.9418 1.0
H H7 4 0.1096 0.6883 0.6169 1.0
H H8 4 0.1135 0.7019 0.7381 1.0
H H9 4 0.1215 0.1340 0.7185 1.0
H H10 4 0.1230 0.2474 0.2274 1.0
H H11 4 0.1363 0.1392 0.4511 1.0
H H12 4 0.1422 0.5993 0.0433 1.0
H H13 4 0.1746 0.5232 0.6846 1.0
H H14 4 0.1840 0.0461 0.5839 1.0
H H15 4 0.1988 0.6036 0.7643 1.0
H H16 4 0.2046 0.6000 0.3159 1.0
H H17 4 0.2086 0.1784 0.9965 1.0
H H18 4 0.2118 0.0429 0.7866 1.0
H H19 4 0.2130 0.7356 0.8462 1.0
H H20 4 0.2286 0.5858 0.5150 1.0
H H21 4 0.2353 0.2024 0.6952 1.0
H H22 4 0.2360 0.6064 0.6168 1.0
H H23 4 0.2521 0.1592 0.5051 1.0
H H24 4 0.2561 0.7136 0.1665 1.0
H H25 4 0.2668 0.1177 0.9058 1.0
H H26 4 0.2671 0.2282 0.3729 1.0
H H27 4 0.2782 0.1362 0.2475 1.0
H H28 4 0.2862 0.0516 0.6415 1.0
H H29 4 0.3359 0.0912 0.4197 1.0
H H30 4 0.3519 0.0778 0.5899 1.0
H H31 4 0.3541 0.7478 0.2487 1.0
H H32 4 0.3605 0.0562 0.3366 1.0
H H33 4 0.3797 0.2196 0.0729 1.0
H H34 4 0.3913 0.0528 0.0998 1.0
H H35 4 0.3962 0.1463 0.9545 1.0
H H36 4 0.4068 0.6434 0.7329 1.0
H H37 4 0.4069 0.1851 0.2230 1.0
H H38 4 0.4175 0.6768 0.9034 1.0
H H39 4 0.4190 0.5910 0.2242 1.0
H H40 4 0.4448 0.1549 0.4636 1.0
H H41 4 0.4513 0.0147 0.2530 1.0
H H42 4 0.4906 0.5237 0.8400 1.0
C C43 4 0.0169 0.2408 0.0838 1.0
C C44 4 0.0194 0.1381 0.0882 1.0
C C45 4 0.0709 0.5808 0.4484 1.0
C C46 4 0.0755 0.7133 0.9578 1.0
C C47 4 0.1337 0.5918 0.6819 1.0
C C48 4 0.1646 0.6260 0.4903 1.0
C C49 4 0.1659 0.7294 0.4965 1.0
C C50 4 0.1837 0.1936 0.7247 1.0
C C51 4 0.1843 0.6490 0.7333 1.0
C C52 4 0.1907 0.6517 0.6396 1.0
C C53 4 0.1959 0.2111 0.9614 1.0
C C54 4 0.2245 0.1777 0.4672 1.0
C C55 4 0.2317 0.6295 0.0598 1.0
C C56 4 0.2607 0.7234 0.0434 1.0
C C57 4 0.2830 0.0351 0.6041 1.0
C C58 4 0.2890 0.6232 0.3396 1.0
C C59 4 0.2927 0.0853 0.7993 1.0
C C60 4 0.2940 0.1810 0.7760 1.0
C C61 4 0.2942 0.7214 0.3573 1.0
C C62 4 0.3088 0.1721 0.9302 1.0
C C63 4 0.3248 0.5738 0.0995 1.0
C C64 4 0.3274 0.6936 0.7252 1.0
C C65 4 0.3503 0.1564 0.4383 1.0
C C66 4 0.3803 0.1606 0.2562 1.0
C C67 4 0.4006 0.0491 0.8391 1.0
C C68 4 0.4039 0.5585 0.3557 1.0
C C69 4 0.4150 0.7436 0.8905 1.0
C C70 4 0.4632 0.0472 0.3325 1.0
C C71 4 0.4663 0.1945 0.0946 1.0
C C72 4 0.4726 0.0956 0.1112 1.0
C C73 4 0.4782 0.0734 0.2764 1.0
N N74 4 0.3028 0.7246 0.6682 1.0
N N75 4 0.3476 0.2398 0.3997 1.0
N N76 4 0.3864 0.2465 0.2936 1.0
N N77 4 0.4407 0.6127 0.1301 1.0
Cl Cl78 4 0.0067 0.0823 0.3145 1.0
O O79 4 0.0379 0.0660 0.2626 1.0
O O80 4 0.0631 0.1795 0.3335 1.0
O O81 4 0.0728 0.0057 0.3496 1.0
O O82 4 0.1488 0.5818 0.1895 1.0
O O83 4 0.3678 0.7210 0.5673 1.0
O O84 4 0.4935 0.6032 0.6357 1.0
]
|
[0.243,0.314,0.275,0.414,0.45,0.173,0.485,0.367,0.546,0.258,0.204,0.441,0.502,0.421,0.58,0.375,0.435,0.503,0.324,0.315,1.0,0.875,0.708,0.565,0.508,0.484,0.368,0.363,0.361,0.349,0.333,0.286,0.277,0.273,0.27,0.237,0.236,0.232,0.231,0.231]
|
COD
|
2211106
|
C17H19NO3
|
data_[H76C68N4O12]
loop_
_atom_type_symbol
_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 [22.1302]
_cell_length_b [5.3140]
_cell_length_c [12.4571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C17NO3]
_chemical_formula_sum '[H76 C68 N4 O12]'
_cell_volume [1449.0619]
_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 0.0117 0.5313 0.1318 1.0
H H1 4 0.0410 0.6702 0.5121 1.0
H H2 4 0.0578 0.5257 0.3124 1.0
H H3 4 0.0868 0.2496 0.9905 1.0
H H4 4 0.1316 0.6745 0.8752 1.0
H H5 4 0.1342 0.1361 0.5876 1.0
H H6 4 0.1585 0.1346 0.2577 1.0
H H7 4 0.2191 0.0899 0.5484 1.0
H H8 4 0.2399 0.5653 0.3501 1.0
H H9 4 0.2440 0.7292 0.1823 1.0
H H10 4 0.2757 0.5786 0.7723 1.0
H H11 4 0.2910 0.5646 0.6508 1.0
H H12 4 0.3233 0.5040 0.0340 1.0
H H13 4 0.3958 0.6947 0.5107 1.0
H H14 4 0.4049 0.1541 0.1608 1.0
H H15 4 0.4217 0.6082 0.1033 1.0
H H16 4 0.4365 0.5079 0.7620 1.0
H H17 4 0.4679 0.7298 0.5437 1.0
H H18 4 0.4770 0.1747 0.1992 1.0
C C19 4 0.0421 0.6522 0.1571 1.0
C C20 4 0.0593 0.6690 0.5860 1.0
C C21 4 0.0692 0.6498 0.2642 1.0
C C22 4 0.1031 0.0123 0.1222 1.0
C C23 4 0.1128 0.6721 0.8016 1.0
C C24 4 0.1221 0.2084 0.0461 1.0
C C25 4 0.1292 0.0102 0.2313 1.0
C C26 4 0.2193 0.2331 0.5028 1.0
C C27 4 0.2736 0.2253 0.9492 1.0
C C28 4 0.2741 0.0423 0.8689 1.0
C C29 4 0.2815 0.6776 0.7082 1.0
C C30 4 0.3241 0.1194 0.4790 1.0
C C31 4 0.3253 0.0196 0.8166 1.0
C C32 4 0.3757 0.1454 0.4283 1.0
C C33 4 0.3762 0.1769 0.8458 1.0
C C34 4 0.4284 0.6839 0.0342 1.0
C C35 4 0.4372 0.1529 0.2237 1.0
N N36 4 0.1730 0.1242 0.9921 1.0
O O37 4 0.3308 0.6491 0.2361 1.0
O O38 4 0.4272 0.1441 0.7960 1.0
O O39 4 0.4279 0.0090 0.4539 1.0
]
|
[0.226,0.589,0.18,0.801,0.793,0.388,0.604,0.166,0.129,0.6,0.25,0.581,0.386,0.349,0.209,0.226,0.418,0.801,0.655,0.858,1.0,0.877,0.618,0.611,0.61,0.446,0.381,0.371,0.366,0.364,0.311,0.307,0.274,0.268,0.264,0.241,0.234,0.233,0.22,0.218]
|
COD
|
2228799
|
C21H30N4O6
|
data_[H120C84N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.0478]
_cell_length_b [10.5547]
_cell_length_c [16.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H30C21(N2O3)2]
_chemical_formula_sum '[H120 C84 N16 O24]'
_cell_volume [2262.7468]
_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 0.0243 0.0320 0.7386 1.0
H H1 2 0.0285 0.0712 0.8310 1.0
H H2 2 0.0366 0.2524 0.6431 1.0
H H3 2 0.0367 0.4644 0.6817 1.0
H H4 2 0.0440 0.0943 0.1080 1.0
H H5 2 0.0585 0.8234 0.4095 1.0
H H6 2 0.0768 0.7353 0.3315 1.0
H H7 2 0.0776 0.5313 0.2187 1.0
H H8 2 0.0793 0.9513 0.2961 1.0
H H9 2 0.0822 0.1804 0.4099 1.0
H H10 2 0.0831 0.9160 0.0098 1.0
H H11 2 0.0850 0.4414 0.4092 1.0
H H12 2 0.0965 0.6855 0.5947 1.0
H H13 2 0.0966 0.9324 0.5962 1.0
H H14 2 0.1211 0.2177 0.0199 1.0
H H15 2 0.1339 0.7567 0.8419 1.0
H H16 2 0.1517 0.8476 0.7682 1.0
H H17 2 0.1587 0.2815 0.8359 1.0
H H18 2 0.1632 0.3294 0.7432 1.0
H H19 2 0.1648 0.8934 0.2174 1.0
H H20 2 0.1655 0.9019 0.8600 1.0
H H21 2 0.1764 0.3951 0.1282 1.0
H H22 2 0.1772 0.5395 0.7892 1.0
H H23 2 0.1808 0.4894 0.8820 1.0
H H24 2 0.1810 0.5652 0.5047 1.0
H H25 2 0.1970 0.2976 0.2513 1.0
H H26 2 0.2434 0.0744 0.7441 1.0
H H27 2 0.2442 0.9841 0.1148 1.0
H H28 2 0.2498 0.1334 0.5020 1.0
H H29 2 0.2498 0.7565 0.3847 1.0
H H30 2 0.2535 0.0100 0.5573 1.0
H H31 2 0.2715 0.4572 0.8302 1.0
H H32 2 0.2729 0.3618 0.0131 1.0
H H33 2 0.2760 0.2335 0.9599 1.0
H H34 2 0.2945 0.8160 0.9609 1.0
H H35 2 0.3196 0.6568 0.6209 1.0
H H36 2 0.3205 0.0814 0.2589 1.0
H H37 2 0.3214 0.6682 0.2781 1.0
H H38 2 0.3303 0.6102 0.7125 1.0
H H39 2 0.3400 0.1775 0.6607 1.0
H H40 2 0.3405 0.1608 0.3898 1.0
H H41 2 0.3425 0.9892 0.7288 1.0
H H42 2 0.3432 0.0626 0.8148 1.0
H H43 2 0.3496 0.5153 0.6438 1.0
H H44 2 0.3507 0.2449 0.7451 1.0
H H45 2 0.3630 0.5263 0.1746 1.0
H H46 2 0.3707 0.6747 0.8759 1.0
H H47 2 0.3832 0.5864 0.0914 1.0
H H48 2 0.3942 0.9710 0.4880 1.0
H H49 2 0.4014 0.9433 0.0501 1.0
H H50 2 0.4041 0.7426 0.1949 1.0
H H51 2 0.4100 0.6659 0.4804 1.0
H H52 2 0.4198 0.4223 0.9380 1.0
H H53 2 0.4366 0.2908 0.2997 1.0
H H54 2 0.4511 0.1538 0.1141 1.0
H H55 2 0.4522 0.8297 0.6550 1.0
H H56 2 0.4573 0.8517 0.3895 1.0
H H57 2 0.4641 0.7893 0.7485 1.0
H H58 2 0.4711 0.5039 0.1412 1.0
H H59 2 0.4892 0.2173 0.8431 1.0
C C60 2 0.0040 0.5157 0.2110 1.0
C C61 2 0.0139 0.9068 0.2987 1.0
C C62 2 0.0141 0.8790 0.8134 1.0
C C63 2 0.0226 0.8514 0.1521 1.0
C C64 2 0.0294 0.7938 0.3550 1.0
C C65 2 0.0487 0.1311 0.4470 1.0
C C66 2 0.0507 0.4893 0.4466 1.0
C C67 2 0.0564 0.9845 0.5572 1.0
C C68 2 0.0577 0.6343 0.5561 1.0
C C69 2 0.1070 0.0551 0.5034 1.0
C C70 2 0.1072 0.5638 0.5032 1.0
C C71 2 0.1196 0.0994 0.1212 1.0
C C72 2 0.1262 0.8427 0.8215 1.0
C C73 2 0.1307 0.3217 0.1298 1.0
C C74 2 0.1374 0.2634 0.2154 1.0
C C75 2 0.1395 0.8683 0.1607 1.0
C C76 2 0.1427 0.3516 0.7969 1.0
C C77 2 0.1572 0.2125 0.0759 1.0
C C78 2 0.1686 0.9732 0.1042 1.0
C C79 2 0.1979 0.4704 0.8269 1.0
C C80 2 0.2219 0.0480 0.5061 1.0
C C81 2 0.3012 0.2753 0.0135 1.0
C C82 2 0.3191 0.0650 0.7556 1.0
C C83 2 0.3267 0.7397 0.3939 1.0
C C84 2 0.3504 0.6379 0.3318 1.0
C C85 2 0.3541 0.9740 0.4335 1.0
C C86 2 0.3567 0.6015 0.6614 1.0
C C87 2 0.3685 0.8093 0.9639 1.0
C C88 2 0.3693 0.1677 0.7180 1.0
C C89 2 0.3756 0.0362 0.2950 1.0
C C90 2 0.3811 0.8632 0.3812 1.0
C C91 2 0.3840 0.0864 0.3836 1.0
C C92 2 0.4129 0.7252 0.9147 1.0
C C93 2 0.4152 0.5643 0.1452 1.0
C C94 2 0.4173 0.2846 0.0240 1.0
C C95 2 0.4308 0.8828 0.0175 1.0
C C96 2 0.4594 0.6803 0.1896 1.0
C C97 2 0.4628 0.3715 0.9760 1.0
C C98 2 0.4668 0.6219 0.3358 1.0
C C99 2 0.4683 0.6383 0.6712 1.0
C C100 2 0.4805 0.2125 0.0798 1.0
C C101 2 0.4884 0.7751 0.6964 1.0
N N102 2 0.0296 0.3696 0.7843 1.0
N N103 2 0.1443 0.6267 0.0253 1.0
N N104 2 0.1606 0.6915 0.0803 1.0
N N105 2 0.1898 0.7462 0.1454 1.0
N N106 2 0.3004 0.5157 0.3450 1.0
N N107 2 0.3300 0.4583 0.4091 1.0
N N108 2 0.3470 0.3918 0.4625 1.0
N N109 2 0.4860 0.1522 0.7295 1.0
O O110 2 0.0212 0.3219 0.9159 1.0
O O111 2 0.0240 0.3530 0.1112 1.0
O O112 2 0.0439 0.2968 0.2446 1.0
O O113 2 0.1443 0.9425 0.0202 1.0
O O114 2 0.1452 0.1307 0.2061 1.0
O O115 2 0.2460 0.9753 0.4380 1.0
O O116 2 0.2669 0.2062 0.0785 1.0
O O117 2 0.3504 0.6992 0.4758 1.0
O O118 2 0.3518 0.9052 0.2986 1.0
O O119 2 0.4755 0.0540 0.2715 1.0
O O120 2 0.4849 0.0876 0.5986 1.0
O O121 2 0.4907 0.1130 0.4034 1.0
]
|
[0.686,0.577,0.278,0.591,0.388,0.323,0.429,0.397,0.36,0.686,0.363,0.321,0.488,0.322,0.501,0.315,0.35,0.531,0.471,0.502,1.0,0.841,0.785,0.71,0.708,0.693,0.643,0.613,0.589,0.57,0.513,0.425,0.394,0.389,0.385,0.382,0.367,0.365,0.313,0.31]
|
COD
|
2224910
|
C7H11ClN2O2S
|
data_[H22C14S2N4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6934]
_cell_length_b [8.4713]
_cell_length_c [8.8123]
_cell_angle_alpha [79.7740]
_cell_angle_beta [87.2940]
_cell_angle_gamma [84.4940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C7SN2ClO2]
_chemical_formula_sum '[H22 C14 S2 N4 Cl2 O4]'
_cell_volume [489.2349]
_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 0.0563 0.0391 0.1894 1.0
H H1 2 0.1600 0.7420 0.6690 1.0
H H2 2 0.2001 0.2860 0.9002 1.0
H H3 2 0.2041 0.5656 0.0211 1.0
H H4 2 0.2161 0.9114 0.1350 1.0
H H5 2 0.2299 0.6176 0.1806 1.0
H H6 2 0.2778 0.0817 0.1502 1.0
H H7 2 0.3305 0.1384 0.8513 1.0
H H8 2 0.3426 0.4501 0.4099 1.0
H H9 2 0.3610 0.4679 0.1365 1.0
H H10 2 0.4342 0.2717 0.9131 1.0
C C11 2 0.0672 0.7987 0.4491 1.0
C C12 2 0.0918 0.3646 0.3464 1.0
C C13 2 0.1949 0.9974 0.1933 1.0
C C14 2 0.2115 0.3150 0.5979 1.0
C C15 2 0.2314 0.5275 0.1280 1.0
C C16 2 0.2360 0.3888 0.4440 1.0
C C17 2 0.3256 0.2515 0.8538 1.0
S S18 2 0.2597 0.9223 0.3919 1.0
N N19 2 0.0596 0.7279 0.5990 1.0
N N20 2 0.0634 0.2232 0.6520 1.0
Cl Cl21 2 0.3625 0.8031 0.8036 1.0
O O22 2 0.0785 0.4235 0.1972 1.0
O O23 2 0.3441 0.3405 0.6967 1.0
]
|
[0.3,0.618,0.269,0.292,0.559,0.322,0.588,0.921,0.911,0.477,0.597,0.315,0.664,0.586,0.893,0.271,0.634,0.323,0.904,0.705,1.0,0.264,0.201,0.149,0.125,0.122,0.116,0.116,0.113,0.108,0.101,0.098,0.097,0.097,0.092,0.092,0.091,0.089,0.087,0.085]
|
COD
|
2228823
|
C34H35N2O7P
|
data_[P4H140C136N8O28]
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 [Pna2_1]
_cell_length_a [9.8646]
_cell_length_b [26.1450]
_cell_length_c [11.9306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PH35C34N2O7]
_chemical_formula_sum '[P4 H140 C136 N8 O28]'
_cell_volume [3077.0207]
_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 0.1583 0.3613 0.6156 1.0
H H1 4 0.0040 0.0849 0.9397 1.0
H H2 4 0.0214 0.7081 0.9628 1.0
H H3 4 0.0225 0.3324 0.1366 1.0
H H4 4 0.0245 0.0938 0.5400 0.48
H H5 4 0.0312 0.2450 0.4070 1.0
H H6 4 0.0374 0.4485 0.3974 1.0
H H7 4 0.0387 0.2629 0.8302 1.0
H H8 4 0.0420 0.4701 0.8962 1.0
H H9 4 0.0457 0.0817 0.5582 0.52
H H10 4 0.0463 0.7863 0.3011 1.0
H H11 4 0.0589 0.1462 0.6760 1.0
H H12 4 0.0655 0.1665 0.2649 1.0
H H13 4 0.0673 0.3851 0.9910 1.0
H H14 4 0.0807 0.1328 0.4515 0.48
H H15 4 0.0891 0.1013 0.4392 0.52
H H16 4 0.0931 0.0738 0.4298 0.48
H H17 4 0.0934 0.2325 0.6513 1.0
H H18 4 0.0986 0.0481 0.1196 1.0
H H19 4 0.1022 0.9137 0.6606 1.0
H H20 4 0.1103 0.6401 0.7835 1.0
H H21 4 0.1246 0.5811 0.1829 0.52
H H22 4 0.1277 0.0458 0.4778 0.52
H H23 4 0.1425 0.7593 0.4587 1.0
H H24 4 0.1437 0.8251 0.8729 1.0
H H25 4 0.1466 0.5562 0.1426 0.48
H H26 4 0.1647 0.0116 0.9118 1.0
H H27 4 0.1705 0.1645 0.0936 1.0
H H28 4 0.1727 0.6575 0.1243 1.0
H H29 4 0.1755 0.5318 0.1211 0.52
H H30 4 0.1803 0.1429 0.7610 1.0
H H31 4 0.1821 0.8712 0.3849 1.0
H H32 4 0.1919 0.5993 0.9883 1.0
H H33 4 0.1985 0.0532 0.6714 0.48
H H34 4 0.2039 0.5600 0.7817 1.0
H H35 4 0.2243 0.1744 0.5458 1.0
H H36 4 0.2276 0.3021 0.3148 1.0
H H37 4 0.2289 0.0603 0.7055 0.52
H H38 4 0.2316 0.9422 0.8118 1.0
H H39 4 0.2331 0.7652 0.2019 1.0
H H40 4 0.2454 0.5256 0.0644 0.48
H H41 4 0.2475 0.7612 0.6319 1.0
C C42 4 0.0094 0.9733 0.3266 1.0
C C43 4 0.0123 0.5190 0.4552 1.0
C C44 4 0.0124 0.3966 0.0491 1.0
C C45 4 0.0137 0.6348 0.6357 1.0
C C46 4 0.0227 0.1811 0.2032 1.0
C C47 4 0.0267 0.2029 0.0096 1.0
C C48 4 0.0416 0.5531 0.5438 1.0
C C49 4 0.0443 0.2264 0.8161 1.0
C C50 4 0.0465 0.0354 0.1783 1.0
C C51 4 0.0485 0.9275 0.3810 1.0
C C52 4 0.0613 0.4709 0.4546 1.0
C C53 4 0.0728 0.9414 0.7032 1.0
C C54 4 0.0866 0.1803 0.1010 1.0
C C55 4 0.0938 0.9925 0.2389 1.0
C C56 4 0.0940 0.6184 0.7232 1.0
C C57 4 0.1003 0.7746 0.5198 1.0
C C58 4 0.1032 0.7971 0.7164 1.0
C C59 4 0.1114 0.0003 0.8525 1.0
C C60 4 0.1150 0.0805 0.5020 0.52
C C61 4 0.1274 0.5364 0.6314 1.0
C C62 4 0.1346 0.2164 0.7172 1.0
C C63 4 0.1472 0.1602 0.6944 1.0
C C64 4 0.1475 0.4549 0.5395 1.0
C C65 4 0.1500 0.5704 0.7220 1.0
C C66 4 0.1516 0.9589 0.7931 1.0
C C67 4 0.1587 0.7476 0.8944 1.0
C C68 4 0.1600 0.9018 0.3496 1.0
C C69 4 0.1619 0.7757 0.6244 1.0
C C70 4 0.1765 0.7967 0.8281 1.0
C C71 4 0.1858 0.4862 0.6265 1.0
C C72 4 0.2020 0.5646 0.1500 0.52
C C73 4 0.2172 0.9667 0.2126 1.0
C C74 4 0.2403 0.0996 0.5483 1.0
C C75 4 0.2427 0.9207 0.2645 1.0
C C76 4 0.0950 0.1000 0.4860 0.48
C C77 4 0.2360 0.5551 0.1120 0.48
N N78 4 0.0356 0.7355 0.9249 1.0
N N79 4 0.2426 0.1513 0.5998 1.0
O O80 4 0.0203 0.3436 0.5897 1.0
O O81 4 0.0998 0.2010 0.9114 1.0
O O82 4 0.1450 0.3923 0.7325 1.0
O O83 4 0.2035 0.4062 0.5317 1.0
O O84 4 0.2283 0.8254 0.1177 1.0
O O85 4 0.2363 0.7367 0.2308 1.0
O O86 4 0.2412 0.2209 0.4179 1.0
]
|
[0.203,0.075,0.075,0.431,0.341,0.341,0.273,0.22,0.273,0.22,0.15,0.15,0.435,0.435,0.607,0.467,0.513,0.513,0.531,0.531,1.0,0.696,0.683,0.622,0.616,0.591,0.568,0.565,0.557,0.542,0.442,0.436,0.398,0.394,0.357,0.352,0.26,0.249,0.243,0.236]
|
COD
|
2206065
|
C12H14F3FeNO5SSi
|
data_[Fe4Si4H56C48S4N4O20F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
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 [P2_1/c]
_cell_length_a [8.0110]
_cell_length_b [13.1310]
_cell_length_c [18.8981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSiH14C12SNO5F3]
_chemical_formula_sum '[Fe4 Si4 H56 C48 S4 N4 O20 F12]'
_cell_volume [1826.2881]
_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 0.0791 0.5504 0.3569 1.0
Si Si1 4 0.2650 0.6658 0.0314 1.0
H H2 4 0.0054 0.6778 0.0586 1.0
H H3 4 0.0352 0.0897 0.7443 1.0
H H4 4 0.0693 0.5637 0.9319 1.0
H H5 4 0.1528 0.1934 0.2367 1.0
H H6 4 0.1557 0.6195 0.1246 1.0
H H7 4 0.1633 0.7374 0.1204 1.0
H H8 4 0.1771 0.7088 0.2848 1.0
H H9 4 0.2225 0.0033 0.4893 1.0
H H10 4 0.2418 0.0077 0.2651 1.0
H H11 4 0.2607 0.5633 0.9296 1.0
H H12 4 0.2954 0.5344 0.2758 1.0
H H13 4 0.4264 0.1733 0.4452 1.0
H H14 4 0.4511 0.1148 0.3787 1.0
H H15 4 0.4609 0.2328 0.3814 1.0
C C16 4 0.0298 0.0186 0.7515 1.0
C C17 4 0.0754 0.1393 0.2382 1.0
C C18 4 0.0810 0.0056 0.1056 1.0
C C19 4 0.1085 0.6475 0.2743 1.0
C C20 4 0.1244 0.0356 0.2535 1.0
C C21 4 0.1312 0.6766 0.0910 1.0
C C22 4 0.1598 0.6557 0.4284 1.0
C C23 4 0.1746 0.5506 0.2689 1.0
C C24 4 0.1960 0.5596 0.9621 1.0
C C25 4 0.2563 0.0337 0.9140 1.0
C C26 4 0.3867 0.2376 0.6309 1.0
C C27 4 0.4887 0.1725 0.4116 1.0
S S28 4 0.4565 0.1433 0.7069 1.0
N N29 4 0.2070 0.7229 0.4714 1.0
O O30 4 0.1854 0.5220 0.5827 1.0
O O31 4 0.3441 0.1672 0.7479 1.0
O O32 4 0.3537 0.6639 0.7535 1.0
O O33 4 0.3669 0.0886 0.9495 1.0
O O34 4 0.4181 0.0472 0.6688 1.0
F F35 4 0.2134 0.2328 0.5868 1.0
F F36 4 0.4150 0.1680 0.1608 1.0
F F37 4 0.4807 0.2291 0.5872 1.0
]
|
[0.798,0.971,0.857,0.6,0.854,0.343,0.558,0.542,0.726,0.424,0.809,0.473,0.861,0.798,0.719,0.834,0.456,0.315,0.873,0.353,1.0,0.892,0.874,0.814,0.779,0.775,0.705,0.682,0.647,0.64,0.637,0.61,0.579,0.568,0.565,0.559,0.556,0.517,0.502,0.498]
|
COD
|
2015453
|
C6H15Cl3KO4PPtS
|
data_[K4P4H60Pt4C24S4Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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_12_12_1]
_cell_length_a [8.1697]
_cell_length_b [13.2052]
_cell_length_c [14.9286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KPH15PtC6SCl3O4]
_chemical_formula_sum '[K4 P4 H60 Pt4 C24 S4 Cl12 O16]'
_cell_volume [1610.5350]
_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 0.0457 0.1690 0.0807 1.0
P P1 4 0.1781 0.0700 0.6098 1.0
H H2 4 0.0145 0.5488 0.7795 1.0
H H3 4 0.0205 0.9870 0.3882 0.34
H H4 4 0.0218 0.9560 0.5160 0.66
H H5 4 0.0321 0.0320 0.3908 0.66
H H6 4 0.0437 0.4377 0.6351 1.0
H H7 4 0.0520 0.8369 0.8830 1.0
H H8 4 0.0525 0.7738 0.2108 1.0
H H9 4 0.0600 0.8923 0.2090 1.0
H H10 4 0.0658 0.2785 0.4305 1.0
H H11 4 0.0731 0.3968 0.4225 1.0
H H12 4 0.0763 0.1202 0.4306 0.34
H H13 4 0.1022 0.6466 0.0437 0.34
H H14 4 0.1082 0.4518 0.0991 0.66
H H15 4 0.1127 0.4681 0.0381 0.34
H H16 4 0.1398 0.9415 0.8955 1.0
H H17 4 0.1486 0.5677 0.0937 0.66
H H18 4 0.1517 0.5012 0.9689 0.66
H H19 4 0.1530 0.5367 0.1209 0.34
H H20 4 0.1559 0.0725 0.7633 1.0
H H21 4 0.1743 0.3291 0.3564 1.0
Pt Pt22 4 0.0469 0.3043 0.8279 1.0
C C23 4 0.0170 0.5961 0.0355 0.34
C C24 4 0.0460 0.5147 0.9960 0.66
C C25 4 0.0608 0.9048 0.8606 1.0
C C26 4 0.0633 0.8322 0.1718 1.0
C C27 4 0.0690 0.5167 0.0795 1.0
C C28 4 0.0741 0.3343 0.3896 1.0
C C29 4 0.1011 0.0323 0.7179 1.0
S S30 4 0.1244 0.9018 0.7466 1.0
Cl Cl31 4 0.1541 0.6898 0.6347 1.0
Cl Cl32 4 0.2330 0.1979 0.8989 1.0
Cl Cl33 4 0.2415 0.5873 0.2939 1.0
O O34 4 0.0314 0.1056 0.5578 1.0
O O35 4 0.2004 0.1220 0.2451 1.0
O O36 4 0.2173 0.0083 0.0660 1.0
O O37 4 0.2262 0.8273 0.1254 1.0
]
|
[0.212,0.301,0.301,0.137,0.358,0.358,0.618,0.394,0.394,0.533,0.472,0.523,0.472,0.523,0.535,0.132,0.265,0.194,0.194,0.671,1.0,0.88,0.842,0.811,0.764,0.749,0.743,0.673,0.666,0.63,0.579,0.571,0.555,0.536,0.522,0.52,0.517,0.507,0.504,0.501]
|
COD
|
2238415
|
C4H6N4O4
|
data_[H108C72N72O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [23.0930]
_cell_length_b [23.0930]
_cell_length_c [6.6030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H3C2(NO)2]
_chemical_formula_sum '[H108 C72 N72 O72]'
_cell_volume [3049.5281]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0009 0.2666 0.2203 1.0
H H1 18 0.0178 0.7366 0.1997 1.0
H H2 18 0.0368 0.4442 0.8580 1.0
H H3 18 0.0456 0.9518 0.7147 1.0
H H4 18 0.0672 0.8594 0.7168 1.0
H H5 18 0.0969 0.8818 0.2038 1.0
C C6 18 0.0120 0.4726 0.2875 1.0
C C7 18 0.0147 0.9067 0.7323 1.0
C C8 18 0.0281 0.2020 0.2386 1.0
C C9 18 0.0591 0.2696 0.7118 1.0
N N10 18 0.0283 0.8551 0.7326 1.0
N N11 18 0.0362 0.2635 0.2361 1.0
N N12 18 0.0484 0.1185 0.2394 1.0
N N13 18 0.0765 0.1869 0.2221 1.0
O O14 18 0.0211 0.2949 0.7596 1.0
O O15 18 0.0295 0.5325 0.2759 1.0
O O16 18 0.0435 0.5764 0.7650 1.0
O O17 18 0.0441 0.2119 0.7368 1.0
]
|
[0.226,0.359,0.38,0.361,0.459,0.38,0.544,0.801,0.647,0.772,0.608,0.841,0.688,0.854,0.573,0.579,0.524,0.756,0.39,0.418,1.0,0.79,0.561,0.528,0.452,0.421,0.411,0.35,0.288,0.275,0.268,0.255,0.249,0.23,0.224,0.193,0.19,0.182,0.18,0.175]
|
COD
|
2215272
|
C4H10N2O
|
data_[H40C16N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8473]
_cell_length_b [7.7271]
_cell_length_c [9.2429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C4N2O]
_chemical_formula_sum '[H40 C16 N8 O4]'
_cell_volume [557.6141]
_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 0.0250 0.0050 0.6290 1.0
H H1 4 0.0920 0.1350 0.7720 1.0
H H2 4 0.1490 0.5640 0.4860 1.0
H H3 4 0.2210 0.1220 0.2360 1.0
H H4 4 0.2620 0.6910 0.7200 1.0
H H5 4 0.2860 0.6430 0.9920 1.0
H H6 4 0.3280 0.0310 0.9670 1.0
H H7 4 0.4370 0.6080 0.7020 1.0
H H8 4 0.4430 0.5970 0.1100 1.0
H H9 4 0.4740 0.7290 0.9860 1.0
C C10 4 0.1361 0.2221 0.5775 1.0
C C11 4 0.2539 0.5134 0.5468 1.0
C C12 4 0.3388 0.6552 0.6406 1.0
C C13 4 0.3912 0.6937 0.0506 1.0
N N14 4 0.0878 0.1021 0.6715 1.0
N N15 4 0.2076 0.1322 0.1358 1.0
O O16 4 0.1154 0.2001 0.4426 1.0
]
|
[0.25,0.31,0.214,0.534,0.409,0.253,0.48,0.386,0.367,0.383,0.256,0.486,0.599,0.587,0.29,0.51,0.437,0.593,0.522,0.533,1.0,0.574,0.536,0.342,0.306,0.288,0.277,0.262,0.261,0.254,0.245,0.223,0.216,0.215,0.21,0.202,0.2,0.197,0.194,0.191]
|
COD
|
2011476
|
C7H5N3O2
|
data_[H20C28N12O8]
loop_
_atom_type_symbol
_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 [5.0200]
_cell_length_b [9.6360]
_cell_length_c [14.6551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7N3O2]
_chemical_formula_sum '[H20 C28 N12 O8]'
_cell_volume [694.4647]
_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 0.0585 0.5902 0.9247 1.0
H H1 4 0.1001 0.1768 0.7230 1.0
H H2 4 0.1135 0.6403 0.2205 1.0
H H3 4 0.1730 0.1041 0.9821 1.0
H H4 4 0.4226 0.5486 0.7254 1.0
C C5 4 0.0531 0.7162 0.8141 1.0
C C6 4 0.1489 0.6636 0.9031 1.0
C C7 4 0.1801 0.6748 0.2800 1.0
C C8 4 0.3773 0.7198 0.9594 1.0
C C9 4 0.4089 0.0066 0.1726 1.0
C C10 4 0.4112 0.6168 0.3362 1.0
C C11 4 0.4892 0.1694 0.0735 1.0
N N12 4 0.2210 0.5079 0.5972 1.0
N N13 4 0.2701 0.0920 0.0369 1.0
N N14 4 0.4772 0.6639 0.0512 1.0
O O15 4 0.3125 0.2131 0.4036 1.0
O O16 4 0.3515 0.5700 0.0801 1.0
]
|
[0.301,0.331,0.286,0.2,0.277,0.491,0.137,0.219,0.581,0.316,0.417,0.216,0.265,0.621,0.565,0.307,0.285,0.65,0.291,0.508,1.0,0.478,0.369,0.325,0.282,0.225,0.22,0.206,0.178,0.155,0.153,0.15,0.149,0.134,0.133,0.102,0.098,0.098,0.096,0.09]
|
COD
|
2218388
|
C9H12N2O5
|
data_[H48C36N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.3141]
_cell_length_b [6.2823]
_cell_length_c [30.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C9N2O5]
_chemical_formula_sum '[H48 C36 N8 O20]'
_cell_volume [1026.6485]
_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 0.0122 0.2016 0.0266 1.0
H H1 4 0.0482 0.7738 0.1860 1.0
H H2 4 0.0634 0.1854 0.3973 1.0
H H3 4 0.0704 0.3675 0.8099 1.0
H H4 4 0.1152 0.3328 0.1947 1.0
H H5 4 0.1180 0.6481 0.8597 1.0
H H6 4 0.1199 0.6265 0.6205 1.0
H H7 4 0.1637 0.1101 0.2044 1.0
H H8 4 0.1824 0.7503 0.2244 1.0
H H9 4 0.1850 0.1337 0.9357 1.0
H H10 4 0.2412 0.8504 0.6284 1.0
H H11 4 0.2465 0.7251 0.7337 1.0
C C12 4 0.0030 0.9289 0.0615 1.0
C C13 4 0.0349 0.7468 0.6814 1.0
C C14 4 0.0678 0.6322 0.4506 1.0
C C15 4 0.0891 0.7672 0.6323 1.0
C C16 4 0.1059 0.0406 0.8072 1.0
C C17 4 0.1128 0.3226 0.4048 1.0
C C18 4 0.1219 0.3703 0.8930 1.0
C C19 4 0.1976 0.5771 0.8824 1.0
C C20 4 0.2376 0.2692 0.9276 1.0
N N21 4 0.2123 0.8239 0.0388 1.0
N N22 4 0.2254 0.2416 0.2060 1.0
O O23 4 0.0036 0.9113 0.7822 1.0
O O24 4 0.0704 0.8231 0.2114 1.0
O O25 4 0.1817 0.9808 0.3245 1.0
O O26 4 0.1859 0.0801 0.5087 1.0
O O27 4 0.2232 0.3521 0.5509 1.0
]
|
[0.202,0.257,0.333,0.389,0.268,0.292,0.374,0.311,0.184,0.391,0.252,0.245,0.322,0.38,0.374,0.484,0.469,0.527,0.536,0.275,1.0,0.985,0.836,0.81,0.741,0.638,0.562,0.527,0.483,0.396,0.395,0.391,0.385,0.326,0.323,0.302,0.274,0.272,0.262,0.255]
|
COD
|
2224888
|
C18H26CuN4O10
|
data_[Cu2H52C36N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9854]
_cell_length_b [9.4648]
_cell_length_c [15.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH26C18(N2O5)2]
_chemical_formula_sum '[Cu2 H52 C36 N8 O20]'
_cell_volume [1097.6381]
_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 0.5000 1.0
H H1 4 0.0213 0.6870 0.1473 1.0
H H2 4 0.0693 0.5330 0.3736 1.0
H H3 4 0.0820 0.0940 0.3320 1.0
H H4 4 0.1347 0.1490 0.9694 1.0
H H5 4 0.1710 0.0134 0.0314 1.0
H H6 4 0.2037 0.2319 0.6351 1.0
H H7 4 0.2181 0.1244 0.8144 1.0
H H8 4 0.2285 0.6096 0.4207 1.0
H H9 4 0.2610 0.5288 0.2882 1.0
H H10 4 0.3268 0.0931 0.0102 1.0
H H11 4 0.3919 0.1120 0.3674 1.0
H H12 4 0.3939 0.0513 0.8697 1.0
H H13 4 0.4855 0.2451 0.2310 1.0
C C14 4 0.2062 0.0659 0.9858 1.0
C C15 4 0.2434 0.5772 0.7320 1.0
C C16 4 0.2720 0.0361 0.8381 1.0
C C17 4 0.2856 0.1618 0.6354 1.0
C C18 4 0.2879 0.6684 0.0118 1.0
C C19 4 0.3574 0.5484 0.0782 1.0
C C20 4 0.4226 0.5709 0.8038 1.0
C C21 4 0.4544 0.1755 0.6936 1.0
C C22 4 0.4722 0.0421 0.3650 1.0
N N23 4 0.1844 0.5232 0.4029 1.0
N N24 4 0.2370 0.0505 0.5797 1.0
O O25 4 0.0585 0.1299 0.3754 1.0
O O26 4 0.1231 0.6658 0.9704 1.0
O O27 4 0.1503 0.0318 0.2215 1.0
O O28 4 0.2078 0.6886 0.6872 1.0
O O29 4 0.3907 0.7407 0.5008 1.0
]
|
[0.231,0.339,0.454,0.208,0.306,0.285,0.432,0.124,0.471,0.55,0.424,0.433,0.503,0.412,0.299,0.294,0.505,0.378,0.157,0.403,1.0,0.469,0.431,0.39,0.378,0.353,0.331,0.258,0.256,0.244,0.231,0.23,0.222,0.219,0.219,0.217,0.214,0.207,0.199,0.188]
|
COD
|
2016442
|
C11H10CuIN2S2
|
data_[Cu8H80C88S16I8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6695]
_cell_length_b [11.5996]
_cell_length_c [17.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH10C11S2IN2]
_chemical_formula_sum '[Cu8 H80 C88 S16 I8 N16]'
_cell_volume [2714.1106]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0391 0.4657 0.5734 1.0
H H1 8 0.0840 0.4464 0.2335 1.0
H H2 8 0.0879 0.0444 0.5736 1.0
H H3 8 0.1002 0.3305 0.8337 1.0
H H4 8 0.1296 0.2325 0.5618 1.0
H H5 8 0.1354 0.3107 0.0335 1.0
H H6 8 0.1374 0.2845 0.2990 1.0
H H7 8 0.1478 0.1440 0.8171 1.0
H H8 8 0.1909 0.1452 0.0923 1.0
H H9 8 0.2192 0.1533 0.3640 1.0
H H10 8 0.2266 0.0198 0.3747 1.0
C C11 8 0.0374 0.0709 0.8726 1.0
C C12 8 0.0475 0.1013 0.5923 1.0
C C13 8 0.0623 0.2721 0.8535 1.0
C C14 8 0.0720 0.2148 0.5852 1.0
C C15 8 0.0919 0.1599 0.8433 1.0
C C16 8 0.1056 0.3846 0.2046 1.0
C C17 8 0.1358 0.3052 0.0877 1.0
C C18 8 0.1376 0.2875 0.2448 1.0
C C19 8 0.1691 0.2054 0.1225 1.0
C C20 8 0.1702 0.1943 0.2029 1.0
C C21 8 0.1914 0.0805 0.3458 1.0
S S22 8 0.0659 0.0762 0.3706 1.0
S S23 8 0.2143 0.0649 0.2440 1.0
I I24 8 0.1488 0.4445 0.4477 1.0
N N25 8 0.0174 0.3027 0.6101 1.0
N N26 8 0.1035 0.3958 0.1278 1.0
]
|
[0.329,0.622,0.757,0.504,0.606,0.223,0.605,0.376,0.351,0.69,0.623,0.796,0.329,0.265,0.823,0.482,0.523,0.718,0.548,0.339,1.0,0.979,0.853,0.784,0.763,0.756,0.675,0.667,0.645,0.605,0.604,0.591,0.568,0.536,0.53,0.52,0.48,0.479,0.455,0.445]
|
COD
|
2210022
|
C13H14CuN4O3S
|
data_[Cu4H56C52S4N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9742]
_cell_length_b [13.2883]
_cell_length_c [17.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuH14C13SN4O3]
_chemical_formula_sum '[Cu4 H56 C52 S4 N16 O12]'
_cell_volume [1579.8537]
_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 0.1203 0.3920 0.1298 1.0
H H1 4 0.0110 0.6030 0.6903 1.0
H H2 4 0.0590 0.5120 0.6772 1.0
H H3 4 0.1226 0.8101 0.1432 1.0
H H4 4 0.1621 0.1860 0.6695 1.0
H H5 4 0.1960 0.2559 0.9165 1.0
H H6 4 0.2020 0.0896 0.9546 1.0
H H7 4 0.2040 0.3469 0.4410 1.0
H H8 4 0.2080 0.4405 0.3306 1.0
H H9 4 0.2090 0.9577 0.6845 1.0
H H10 4 0.2210 0.7138 0.1778 1.0
H H11 4 0.2360 0.3899 0.8422 1.0
H H12 4 0.2460 0.5843 0.0668 1.0
H H13 4 0.2470 0.2096 0.2017 1.0
H H14 4 0.2480 0.0236 0.5537 1.0
C C15 4 0.1526 0.8168 0.2623 1.0
C C16 4 0.1544 0.0696 0.3598 1.0
C C17 4 0.1945 0.2182 0.0246 1.0
C C18 4 0.2077 0.3865 0.9588 1.0
C C19 4 0.2079 0.1146 0.0064 1.0
C C20 4 0.2141 0.7859 0.1807 1.0
C C21 4 0.2257 0.4112 0.4457 1.0
C C22 4 0.2293 0.4697 0.3778 1.0
C C23 4 0.2341 0.1833 0.1562 1.0
C C24 4 0.2386 0.0471 0.0659 1.0
C C25 4 0.2387 0.4298 0.8842 1.0
C C26 4 0.2410 0.5426 0.0166 1.0
C C27 4 0.2438 0.9171 0.6424 1.0
S S28 4 0.1605 0.8577 0.8711 1.0
N N29 4 0.0223 0.0185 0.3516 1.0
N N30 4 0.1769 0.2839 0.9617 1.0
N N31 4 0.1990 0.2519 0.0983 1.0
N N32 4 0.2047 0.4424 0.0238 1.0
O O33 4 0.0211 0.3408 0.2298 1.0
O O34 4 0.0986 0.5630 0.6902 1.0
O O35 4 0.2268 0.1839 0.8165 1.0
]
|
[0.231,0.29,0.271,0.271,0.471,0.205,0.307,0.236,0.298,0.236,0.402,0.137,0.316,0.35,0.316,0.601,0.601,0.269,0.269,0.243,1.0,0.981,0.588,0.579,0.566,0.565,0.555,0.506,0.502,0.5,0.465,0.457,0.456,0.453,0.451,0.451,0.438,0.422,0.421,0.415]
|
COD
|
2218084
|
C31H36N2O3Zn
|
data_[Zn4H144C124N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5803]
_cell_length_b [16.3602]
_cell_length_c [15.7290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZnH36C31N2O3]
_chemical_formula_sum '[Zn4 H144 C124 N8 O12]'
_cell_volume [2714.4314]
_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 0.0060 0.5000 0.1849 1.0
H H1 8 0.0069 0.1936 0.0814 1.0
H H2 8 0.0639 0.2653 0.6608 1.0
H H3 8 0.0683 0.1325 0.7273 1.0
H H4 8 0.0686 0.2223 0.5721 1.0
H H5 8 0.0808 0.0877 0.6402 1.0
H H6 8 0.0912 0.4521 0.5675 1.0
H H7 8 0.0992 0.3116 0.9474 1.0
H H8 8 0.1171 0.0717 0.8783 1.0
H H9 8 0.1484 0.3070 0.4212 1.0
H H10 8 0.1589 0.1151 0.1543 1.0
H H11 8 0.1646 0.0479 0.3868 1.0
H H12 8 0.1649 0.3973 0.3905 1.0
H H13 8 0.1671 0.2907 0.5995 1.0
H H14 8 0.1802 0.0712 0.7175 1.0
H H15 8 0.2155 0.3269 0.7334 1.0
H H16 8 0.2386 0.1399 0.5393 1.0
H H17 8 0.2480 0.3583 0.0234 1.0
H H18 4 0.0025 0.5000 0.6262 1.0
H H19 4 0.1213 0.0000 0.3031 1.0
C C20 8 0.0411 0.2986 0.1477 1.0
C C21 8 0.0515 0.3424 0.9069 1.0
C C22 8 0.0578 0.2164 0.1261 1.0
C C23 8 0.1146 0.3351 0.2177 1.0
C C24 8 0.1187 0.2459 0.6193 1.0
C C25 8 0.1269 0.1118 0.6889 1.0
C C26 8 0.1474 0.1694 0.1694 1.0
C C27 8 0.1634 0.4571 0.9659 1.0
C C28 8 0.1733 0.0427 0.9185 1.0
C C29 8 0.2084 0.1815 0.6597 1.0
C C30 8 0.2084 0.2840 0.2638 1.0
C C31 8 0.2089 0.3485 0.4096 1.0
C C32 8 0.2224 0.2050 0.2378 1.0
C C33 8 0.2466 0.4152 0.0238 1.0
C C34 4 0.0833 0.5000 0.6023 1.0
C C35 4 0.1792 0.0000 0.3533 1.0
C C36 4 0.1875 0.5000 0.6724 1.0
N N37 8 0.0750 0.4193 0.9056 1.0
O O38 8 0.1013 0.4105 0.2409 1.0
O O39 4 0.1664 0.5000 0.7474 1.0
]
|
[0.283,0.327,0.354,0.273,0.517,0.125,0.427,0.94,0.819,0.187,0.749,0.518,0.449,0.707,0.339,0.39,0.65,0.841,0.883,0.263,1.0,0.717,0.416,0.398,0.294,0.272,0.216,0.195,0.179,0.169,0.151,0.149,0.142,0.134,0.134,0.133,0.133,0.129,0.127,0.108]
|
COD
|
2218800
|
C18H18O3S
|
data_[H72C72S4O12]
loop_
_atom_type_symbol
_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 [10.7360]
_cell_length_b [13.0240]
_cell_length_c [11.7290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C18SO3]
_chemical_formula_sum '[H72 C72 S4 O12]'
_cell_volume [1616.7852]
_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 0.0248 0.6316 0.2828 1.0
H H1 4 0.0599 0.5895 0.0978 1.0
H H2 4 0.0719 0.5121 0.4339 1.0
H H3 4 0.1343 0.0732 0.5592 1.0
H H4 4 0.1644 0.6446 0.7018 1.0
H H5 4 0.1731 0.1959 0.7076 1.0
H H6 4 0.2007 0.7355 0.7932 1.0
H H7 4 0.2149 0.5167 0.8766 1.0
H H8 4 0.2209 0.0153 0.1507 1.0
H H9 4 0.2462 0.6161 0.9565 1.0
H H10 4 0.2717 0.7255 0.6842 1.0
H H11 4 0.3334 0.5417 0.3101 1.0
H H12 4 0.3497 0.5275 0.9580 1.0
H H13 4 0.3626 0.1845 0.3475 1.0
H H14 4 0.4038 0.6644 0.8483 1.0
H H15 4 0.4275 0.0749 0.6986 1.0
H H16 4 0.4834 0.2464 0.3214 1.0
H H17 4 0.4996 0.1593 0.4190 1.0
C C18 4 0.0567 0.5656 0.2683 1.0
C C19 4 0.0766 0.5402 0.1582 1.0
C C20 4 0.0834 0.0052 0.8577 1.0
C C21 4 0.1207 0.0566 0.6350 1.0
C C22 4 0.1274 0.1021 0.8336 1.0
C C23 4 0.1449 0.1290 0.7230 1.0
C C24 4 0.2336 0.6872 0.7415 1.0
C C25 4 0.2814 0.5650 0.9095 1.0
C C26 4 0.3102 0.0202 0.1584 1.0
C C27 4 0.3217 0.1659 0.0040 1.0
C C28 4 0.3332 0.6188 0.8118 1.0
C C29 4 0.3656 0.0897 0.0918 1.0
C C30 4 0.3885 0.5422 0.7369 1.0
C C31 4 0.4226 0.5357 0.3182 1.0
C C32 4 0.4249 0.2082 0.9697 1.0
C C33 4 0.4443 0.2139 0.3819 1.0
C C34 4 0.4797 0.0326 0.7528 1.0
C C35 4 0.4970 0.0946 0.1041 1.0
S S36 4 0.1645 0.1918 0.9468 1.0
O O37 4 0.0905 0.1679 0.0349 1.0
O O38 4 0.1570 0.2070 0.3964 1.0
O O39 4 0.4666 0.6668 0.4701 1.0
]
|
[0.228,0.344,0.23,0.298,0.19,0.439,0.195,0.267,0.289,0.28,0.354,0.217,0.291,0.376,0.519,0.136,0.497,0.326,0.316,0.284,1.0,0.995,0.987,0.824,0.784,0.511,0.486,0.452,0.45,0.449,0.424,0.412,0.411,0.369,0.367,0.361,0.351,0.332,0.319,0.305]
|
COD
|
2215029
|
C16H11BrSe
|
data_[H44C64Se4Br4]
loop_
_atom_type_symbol
_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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2378]
_cell_length_b [7.8921]
_cell_length_c [14.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C16SeBr]
_chemical_formula_sum '[H44 C64 Se4 Br4]'
_cell_volume [1328.9421]
_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 0.0846 0.5558 0.2436 1.0
H H1 4 0.0861 0.2139 0.8081 1.0
H H2 4 0.1171 0.0488 0.2260 1.0
H H3 4 0.1200 0.5910 0.0994 1.0
H H4 4 0.1557 0.1455 0.5191 1.0
H H5 4 0.3253 0.2044 0.9130 1.0
H H6 4 0.3386 0.0855 0.2236 1.0
H H7 4 0.3449 0.0483 0.7777 1.0
H H8 4 0.3905 0.6211 0.8715 1.0
H H9 4 0.4063 0.1612 0.5602 1.0
H H10 4 0.4590 0.5830 0.2020 1.0
C C11 4 0.0991 0.0404 0.7108 1.0
C C12 4 0.0993 0.2004 0.7488 1.0
C C13 4 0.1188 0.1591 0.2006 1.0
C C14 4 0.1201 0.0192 0.6253 1.0
C C15 4 0.1407 0.1792 0.1155 1.0
C C16 4 0.1410 0.1595 0.5778 1.0
Se Se17 4 0.1590 0.5153 0.5425 1.0
C C18 4 0.3269 0.5525 0.6048 1.0
C C19 4 0.3524 0.7463 0.4731 1.0
C C20 4 0.3840 0.0281 0.1927 1.0
C C21 4 0.3939 0.6454 0.5596 1.0
C C22 4 0.4080 0.2124 0.9428 1.0
C C23 4 0.4234 0.6840 0.9299 1.0
C C24 4 0.4278 0.0509 0.8072 1.0
C C25 4 0.4554 0.2050 0.5284 1.0
C C26 4 0.4810 0.1365 0.8965 1.0
C C27 4 0.4950 0.5283 0.2629 1.0
Br Br28 4 0.1909 0.6905 0.9134 1.0
]
|
[0.378,0.29,0.288,0.511,0.813,0.406,0.668,0.409,0.229,0.293,0.322,0.436,0.508,0.289,0.484,0.81,0.587,0.484,0.723,0.588,1.0,0.886,0.572,0.457,0.422,0.414,0.405,0.401,0.351,0.351,0.338,0.317,0.316,0.299,0.279,0.273,0.262,0.254,0.229,0.223]
|
COD
|
2234351
|
C24H18ClNO6S
|
data_[H36C48S2N2Cl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2562]
_cell_length_b [10.9602]
_cell_length_c [11.3861]
_cell_angle_alpha [116.5460]
_cell_angle_beta [105.3216]
_cell_angle_gamma [97.2383]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C24SNClO6]
_chemical_formula_sum '[H36 C48 S2 N2 Cl2 O12]'
_cell_volume [1059.1696]
_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 0.0167 0.1923 0.7673 1.0
H H1 2 0.0265 0.5047 0.3030 1.0
H H2 2 0.0756 0.9064 0.7272 1.0
H H3 2 0.1077 0.1595 0.4834 1.0
H H4 2 0.1346 0.3620 0.6915 1.0
H H5 2 0.1704 0.4853 0.9413 1.0
H H6 2 0.1793 0.8949 0.4389 1.0
H H7 2 0.1914 0.6395 0.1710 1.0
H H8 2 0.2179 0.9861 0.0826 1.0
H H9 2 0.2602 0.3632 0.4094 1.0
H H10 2 0.3618 0.1575 0.7195 1.0
H H11 2 0.3654 0.6549 0.3615 1.0
H H12 2 0.3751 0.1560 0.8621 1.0
H H13 2 0.3870 0.2364 0.2268 1.0
H H14 2 0.3935 0.0287 0.4689 1.0
H H15 2 0.4274 0.1099 0.1155 1.0
H H16 2 0.4905 0.2690 0.8622 1.0
H H17 2 0.4999 0.3570 0.0873 1.0
C C18 2 0.0362 0.5850 0.3893 1.0
C C19 2 0.0436 0.2150 0.4833 1.0
C C20 2 0.0586 0.3346 0.6076 1.0
C C21 2 0.0647 0.8244 0.6418 1.0
C C22 2 0.0709 0.8610 0.2444 1.0
C C23 2 0.0847 0.8874 0.1394 1.0
C C24 2 0.1460 0.6226 0.5133 1.0
C C25 2 0.1564 0.7410 0.6385 1.0
C C26 2 0.1871 0.9137 0.3669 1.0
C C27 2 0.2105 0.9680 0.1552 1.0
C C28 2 0.2411 0.4903 0.0180 1.0
C C29 2 0.2431 0.5346 0.5127 1.0
C C30 2 0.2539 0.5820 0.1544 1.0
C C31 2 0.3143 0.9935 0.3850 1.0
C C32 2 0.3262 0.0220 0.2795 1.0
C C33 2 0.3320 0.4050 0.9927 1.0
C C34 2 0.3573 0.5915 0.2678 1.0
C C35 2 0.3641 0.5760 0.6287 1.0
C C36 2 0.3904 0.2167 0.8218 1.0
C C37 2 0.4368 0.4137 0.1044 1.0
C C38 2 0.4387 0.4735 0.6307 1.0
C C39 2 0.4490 0.5069 0.2429 1.0
C C40 2 0.4587 0.1838 0.2160 1.0
C C41 2 0.4642 0.1110 0.3031 1.0
S S42 2 0.2828 0.7768 0.7971 1.0
N N43 2 0.4074 0.7175 0.7464 1.0
Cl Cl44 2 0.0580 0.1832 0.0178 1.0
O O45 2 0.2037 0.4099 0.3984 1.0
O O46 2 0.2235 0.6908 0.8451 1.0
O O47 2 0.3084 0.3154 0.8536 1.0
O O48 2 0.3383 0.9275 0.8908 1.0
O O49 2 0.4061 0.3564 0.5173 1.0
O O50 2 0.4259 0.8758 0.6132 1.0
]
|
[0.583,0.264,0.307,0.461,0.323,0.276,0.326,0.507,0.357,0.403,0.229,0.312,0.495,0.307,0.375,0.991,0.825,0.167,0.492,0.511,1.0,0.987,0.975,0.955,0.862,0.845,0.828,0.798,0.785,0.78,0.747,0.736,0.716,0.706,0.662,0.653,0.641,0.63,0.594,0.594]
|
COD
|
2226388
|
C20H18Cl2N4O8
|
data_[H144C160N32Cl16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [29.3540]
_cell_length_b [8.0485]
_cell_length_c [22.5923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C10N2ClO4]
_chemical_formula_sum '[H144 C160 N32 Cl16 O64]'
_cell_volume [4475.7431]
_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 0.0207 0.1133 0.4435 1.0
H H1 8 0.0366 0.3867 0.9618 1.0
H H2 8 0.0384 0.3449 0.3247 1.0
H H3 8 0.0418 0.1311 0.1743 1.0
H H4 8 0.0510 0.2467 0.0605 1.0
H H5 8 0.0735 0.3285 0.4072 1.0
H H6 8 0.0771 0.2698 0.2292 1.0
H H7 8 0.1019 0.3373 0.3653 1.0
H H8 8 0.1052 0.1140 0.2209 1.0
H H9 8 0.1306 0.3562 0.0190 1.0
H H10 8 0.1545 0.3807 0.0997 1.0
H H11 8 0.1695 0.2218 0.0735 1.0
H H12 8 0.1849 0.3381 0.9123 1.0
H H13 8 0.2137 0.3503 0.8709 1.0
H H14 8 0.2194 0.1260 0.7897 1.0
H H15 8 0.2353 0.0076 0.2534 1.0
H H16 8 0.2435 0.1818 0.7456 1.0
H H17 8 0.2484 0.3516 0.9536 1.0
C C18 8 0.0080 0.3323 0.9603 1.0
C C19 8 0.0165 0.2490 0.0192 1.0
C C20 8 0.0264 0.1689 0.4831 1.0
C C21 8 0.0434 0.3334 0.6007 1.0
C C22 8 0.0584 0.3394 0.7142 1.0
C C23 8 0.0678 0.0983 0.7696 1.0
C C24 8 0.0694 0.3581 0.8201 1.0
C C25 8 0.0719 0.3765 0.3671 1.0
C C26 8 0.0720 0.1854 0.8257 1.0
C C27 8 0.0739 0.1525 0.2199 1.0
C C28 8 0.0775 0.1722 0.5446 1.0
C C29 8 0.0874 0.2534 0.6052 1.0
C C30 8 0.1421 0.2581 0.6725 1.0
C C31 8 0.1618 0.3386 0.0658 1.0
C C32 8 0.1628 0.1689 0.5573 1.0
C C33 8 0.2056 0.4106 0.5704 1.0
C C34 8 0.2148 0.3863 0.9121 1.0
C C35 8 0.2207 0.1019 0.7490 1.0
C C36 8 0.2467 0.1509 0.5788 1.0
C C37 8 0.2495 0.1765 0.4189 1.0
N N38 8 0.0612 0.1757 0.7132 1.0
N N39 8 0.0623 0.4374 0.7638 1.0
N N40 8 0.1608 0.3329 0.5576 1.0
N N41 8 0.2028 0.0711 0.5678 1.0
Cl Cl42 8 0.0823 0.0858 0.8993 1.0
Cl Cl43 8 0.1927 0.0760 0.4038 1.0
O O44 8 0.0499 0.4248 0.6572 1.0
O O45 8 0.0702 0.0665 0.2732 1.0
O O46 8 0.0744 0.4445 0.8736 1.0
O O47 8 0.1180 0.0838 0.5437 1.0
O O48 8 0.1618 0.3783 0.7096 1.0
O O49 8 0.1666 0.1101 0.6863 1.0
O O50 8 0.2080 0.4244 0.0737 1.0
O O51 8 0.2109 0.4354 0.4116 1.0
]
|
[0.314,0.271,0.539,0.625,0.813,0.52,0.346,0.754,0.826,0.674,0.677,0.262,0.958,0.361,0.967,0.58,0.742,0.876,0.603,0.503,1.0,0.652,0.645,0.516,0.439,0.397,0.387,0.351,0.317,0.303,0.289,0.263,0.259,0.242,0.229,0.206,0.194,0.19,0.185,0.184]
|
COD
|
2202074
|
C12H26N2S4Sn
|
data_[Sn12H312C144S48N24]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.7350]
_cell_length_b [12.3703]
_cell_length_c [17.8281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH26C12(S2N)2]
_chemical_formula_sum '[Sn12 H312 C144 S48 N24]'
_cell_volume [6007.7241]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1628 0.0414 0.4005 1.0
Sn Sn1 4 0.0000 0.4107 0.2500 1.0
H H2 8 0.0035 0.3285 0.5654 1.0
H H3 8 0.0091 0.4158 0.1077 1.0
H H4 8 0.0209 0.3119 0.3806 1.0
H H5 8 0.0229 0.2302 0.6741 1.0
H H6 8 0.0270 0.2315 0.9757 1.0
H H7 8 0.0302 0.2218 0.5489 1.0
H H8 8 0.0311 0.0331 0.1915 1.0
H H9 8 0.0342 0.2399 0.8505 1.0
H H10 8 0.0346 0.0595 0.0645 1.0
H H11 8 0.0363 0.3122 0.1446 1.0
H H12 8 0.0610 0.0744 0.6916 1.0
H H13 8 0.0642 0.0483 0.5642 1.0
H H14 8 0.0771 0.4363 0.5218 1.0
H H15 8 0.0877 0.0501 0.1133 1.0
H H16 8 0.0941 0.4660 0.9771 1.0
H H17 8 0.1168 0.4371 0.1084 1.0
H H18 8 0.1241 0.4257 0.4852 1.0
H H19 8 0.1315 0.1077 0.2615 1.0
H H20 8 0.1356 0.3306 0.8516 1.0
H H21 8 0.1370 0.1838 0.4924 1.0
H H22 8 0.1392 0.3137 0.7244 1.0
H H23 8 0.1393 0.3027 0.0187 1.0
H H24 8 0.1465 0.4543 0.6166 1.0
H H25 8 0.1539 0.2608 0.1483 1.0
H H26 8 0.1593 0.0017 0.7569 1.0
H H27 8 0.1663 0.0926 0.5426 1.0
H H28 8 0.1717 0.1663 0.1016 1.0
H H29 8 0.1728 0.2272 0.7730 1.0
H H30 8 0.1890 0.1059 0.2753 1.0
H H31 8 0.1925 0.3472 0.8710 1.0
H H32 8 0.1943 0.3791 0.3789 1.0
H H33 8 0.1946 0.1823 0.5062 1.0
H H34 8 0.1954 0.2894 0.0177 1.0
H H35 8 0.1962 0.3305 0.7437 1.0
H H36 8 0.2038 0.3964 0.2588 1.0
H H37 8 0.2100 0.2469 0.1471 1.0
H H38 8 0.2258 0.4850 0.4006 1.0
H H39 8 0.2352 0.4989 0.7805 1.0
H H40 8 0.2449 0.1112 0.6865 1.0
C C41 8 0.0009 0.2512 0.5624 1.0
C C42 8 0.0050 0.2084 0.8642 1.0
C C43 8 0.0071 0.3551 0.1405 1.0
C C44 8 0.0370 0.0280 0.6604 1.0
C C45 8 0.0522 0.0381 0.8777 1.0
C C46 8 0.0577 0.0118 0.0948 1.0
C C47 8 0.1051 0.4740 0.5102 1.0
C C48 8 0.1128 0.4769 0.3004 1.0
C C49 8 0.1362 0.4851 0.0829 1.0
C C50 8 0.1603 0.0668 0.2824 1.0
C C51 8 0.1634 0.3606 0.8327 1.0
C C52 8 0.1656 0.1383 0.4988 1.0
C C53 8 0.1683 0.3030 0.7623 1.0
C C54 8 0.1720 0.3117 0.0489 1.0
C C55 8 0.1774 0.2400 0.1176 1.0
C C56 8 0.2043 0.4474 0.3597 1.0
C C57 8 0.2229 0.4759 0.0734 1.0
C C58 8 0.2262 0.4323 0.2987 1.0
S S59 8 0.0578 0.0962 0.3686 1.0
S S60 8 0.0620 0.4377 0.7772 1.0
S S61 8 0.1036 0.3421 0.2931 1.0
S S62 8 0.1053 0.1151 0.9054 1.0
S S63 8 0.2269 0.1042 0.9377 1.0
S S64 8 0.2320 0.3910 0.5913 1.0
N N65 8 0.0094 0.0889 0.8629 1.0
N N66 8 0.1565 0.4783 0.8239 1.0
N N67 8 0.1799 0.4268 0.0683 1.0
]
|
[0.892,0.834,0.415,0.34,0.785,0.479,0.886,0.215,0.578,0.538,0.82,0.861,0.877,0.928,0.467,0.952,0.599,0.989,0.592,0.529,1.0,0.926,0.64,0.491,0.487,0.463,0.442,0.442,0.407,0.395,0.355,0.326,0.326,0.315,0.306,0.293,0.281,0.274,0.255,0.252]
|
COD
|
2014997
|
C7H7N3O4
|
data_[H28C28N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0470]
_cell_length_b [14.4473]
_cell_length_c [10.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N3O4]
_chemical_formula_sum '[H28 C28 N12 O16]'
_cell_volume [826.2585]
_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 0.0550 0.2353 0.5820 1.0
H H1 4 0.0580 0.1254 0.5610 1.0
H H2 4 0.2183 0.6069 0.5033 1.0
H H3 4 0.2970 0.1768 0.7220 1.0
H H4 4 0.3209 0.2168 0.0149 1.0
H H5 4 0.4610 0.6350 0.2390 1.0
H H6 4 0.4840 0.5232 0.7560 1.0
C C7 4 0.1122 0.0091 0.8632 1.0
C C8 4 0.1141 0.1752 0.6375 1.0
C C9 4 0.1354 0.1061 0.8634 1.0
C C10 4 0.2443 0.5396 0.5095 1.0
C C11 4 0.2971 0.1511 0.0127 1.0
C C12 4 0.4001 0.0074 0.1580 1.0
C C13 4 0.4285 0.1026 0.1598 1.0
N N14 4 0.0112 0.1606 0.7175 1.0
N N15 4 0.0510 0.0441 0.2911 1.0
N N16 4 0.2281 0.6845 0.8629 1.0
O O17 4 0.0311 0.1280 0.2830 1.0
O O18 4 0.1995 0.0029 0.4208 1.0
O O19 4 0.3105 0.6703 0.7920 1.0
O O20 4 0.3457 0.7205 0.9996 1.0
]
|
[0.281,0.155,0.377,0.771,0.576,0.431,0.501,0.378,0.519,0.424,0.516,0.634,0.229,0.283,0.683,0.594,0.182,0.636,0.503,0.335,1.0,0.483,0.353,0.348,0.327,0.273,0.253,0.209,0.172,0.134,0.126,0.103,0.103,0.103,0.098,0.093,0.09,0.09,0.087,0.084]
|
COD
|
2234377
|
C16H16BrN
|
data_[H128C128Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6960]
_cell_length_b [22.6580]
_cell_length_c [16.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C16BrN]
_chemical_formula_sum '[H128 C128 Br8 N8]'
_cell_volume [2795.2468]
_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 0.0214 0.5640 0.0371 1.0
H H1 8 0.0216 0.6275 0.1495 1.0
H H2 8 0.0238 0.1952 0.2150 1.0
H H3 8 0.0249 0.5531 0.5549 1.0
H H4 8 0.0438 0.7413 0.5331 1.0
H H5 8 0.0626 0.6815 0.8905 1.0
H H6 8 0.0804 0.5991 0.3338 1.0
H H7 8 0.0852 0.6954 0.6584 1.0
H H8 8 0.1086 0.5633 0.4163 1.0
H H9 8 0.1113 0.0230 0.4160 1.0
H H10 8 0.1147 0.0869 0.3054 1.0
H H11 8 0.1308 0.0475 0.8209 1.0
H H12 8 0.1403 0.6107 0.7956 1.0
H H13 8 0.2005 0.1349 0.4653 1.0
H H14 8 0.2010 0.2266 0.7493 1.0
H H15 8 0.2340 0.1736 0.3857 1.0
C C16 8 0.0162 0.0506 0.4084 1.0
C C17 8 0.0666 0.0788 0.9344 1.0
C C18 8 0.0744 0.1005 0.3594 1.0
C C19 8 0.1020 0.6028 0.3931 1.0
C C20 8 0.1094 0.2079 0.1782 1.0
C C21 8 0.1142 0.1217 0.9913 1.0
C C22 8 0.1309 0.7458 0.0690 1.0
C C23 8 0.1318 0.1808 0.1028 1.0
C C24 8 0.1550 0.6562 0.9014 1.0
C C25 8 0.1557 0.7271 0.6436 1.0
C C26 8 0.1603 0.0757 0.8607 1.0
C C27 8 0.2017 0.6140 0.8454 1.0
C C28 8 0.2153 0.2458 0.6985 1.0
C C29 8 0.2262 0.1334 0.4061 1.0
C C30 8 0.2370 0.6987 0.0468 1.0
C C31 8 0.2482 0.6607 0.9752 1.0
Br Br32 8 0.1775 0.5110 0.1490 1.0
N N33 8 0.0437 0.1342 0.0682 1.0
]
|
[0.292,0.174,0.32,0.502,0.213,0.261,0.257,0.347,0.405,0.387,0.453,0.154,0.457,0.612,0.216,0.183,0.229,0.416,0.358,0.193,1.0,0.813,0.352,0.272,0.271,0.246,0.231,0.2,0.183,0.16,0.157,0.157,0.147,0.143,0.138,0.137,0.136,0.134,0.128,0.123]
|
COD
|
2105945
|
C30H33Cd2Cl4N3O6
|
data_[Cd4H66C60N6Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8304]
_cell_length_b [13.7388]
_cell_length_c [14.8816]
_cell_angle_alpha [63.4935]
_cell_angle_beta [84.0016]
_cell_angle_gamma [81.8575]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd2H33C30N3(Cl2O3)2]
_chemical_formula_sum '[Cd4 H66 C60 N6 Cl8 O12]'
_cell_volume [1778.5398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.1502 0.0785 0.4999 1.0
Cd Cd1 2 0.4956 0.9463 0.6431 1.0
H H2 2 0.0090 0.8380 0.0278 1.0
H H3 2 0.0205 0.1033 0.7559 1.0
H H4 2 0.0569 0.7755 0.2835 1.0
H H5 2 0.0761 0.5130 0.6718 1.0
H H6 2 0.0965 0.3430 0.3731 1.0
H H7 2 0.0990 0.2010 0.7488 1.0
H H8 2 0.1098 0.6923 0.8528 1.0
H H9 2 0.1303 0.0881 0.1111 1.0
H H10 2 0.1320 0.4000 0.1600 1.0
H H11 2 0.1388 0.4140 0.5580 1.0
H H12 2 0.1403 0.6283 0.1770 1.0
H H13 2 0.1458 0.8517 0.4155 1.0
H H14 2 0.1502 0.4955 0.8552 1.0
H H15 2 0.1928 0.3662 0.9083 1.0
H H16 2 0.2114 0.8400 0.7278 1.0
H H17 2 0.2352 0.4501 0.4574 1.0
H H18 2 0.2407 0.3240 0.5369 1.0
H H19 2 0.2423 0.6765 0.0799 1.0
H H20 2 0.2537 0.1364 0.2064 1.0
H H21 2 0.3006 0.5850 0.1843 1.0
H H22 2 0.3077 0.4486 0.8783 1.0
H H23 2 0.3186 0.9994 0.8616 1.0
H H24 2 0.3203 0.0472 0.9418 1.0
H H25 2 0.3248 0.7125 0.4546 1.0
H H26 2 0.3672 0.6376 0.6860 1.0
H H27 2 0.3760 0.8028 0.2020 1.0
H H28 2 0.4057 0.9322 0.9600 1.0
H H29 2 0.4351 0.2628 0.1412 1.0
H H30 2 0.4670 0.6010 0.3510 1.0
H H31 2 0.4733 0.5908 0.9894 1.0
H H32 2 0.4787 0.4085 0.2794 1.0
H H33 2 0.4937 0.6720 0.6052 1.0
H H34 2 0.4976 0.8612 0.2909 1.0
C C35 2 0.0094 0.3313 0.4081 1.0
C C36 2 0.0101 0.1713 0.7634 1.0
C C37 2 0.0389 0.8513 0.1319 1.0
C C38 2 0.0933 0.5822 0.6189 1.0
C C39 2 0.1315 0.7820 0.4689 1.0
C C40 2 0.1587 0.9039 0.0873 1.0
C C41 2 0.1898 0.4373 0.0036 1.0
C C42 2 0.1962 0.5238 0.1133 1.0
C C43 2 0.1994 0.9229 0.9884 1.0
C C44 2 0.2035 0.6998 0.8561 1.0
C C45 2 0.2049 0.0395 0.1478 1.0
C C46 2 0.2120 0.4369 0.9026 1.0
C C47 2 0.2210 0.5963 0.5689 1.0
C C48 2 0.2212 0.5269 0.0195 1.0
C C49 2 0.2221 0.6108 0.1410 1.0
C C50 2 0.2290 0.3994 0.5290 1.0
C C51 2 0.2391 0.6991 0.4916 1.0
C C52 2 0.2393 0.9393 0.1451 1.0
C C53 2 0.2654 0.7879 0.7815 1.0
C C54 2 0.2800 0.0681 0.2044 1.0
C C55 2 0.2806 0.6228 0.9358 1.0
C C56 2 0.3214 0.9803 0.9332 1.0
C C57 2 0.3380 0.5070 0.5997 1.0
C C58 2 0.3392 0.4148 0.5818 1.0
C C59 2 0.3497 0.8727 0.2007 1.0
C C60 2 0.4174 0.6401 0.9358 1.0
C C61 2 0.4215 0.9075 0.2543 1.0
C C62 2 0.4495 0.5167 0.6463 1.0
C C63 2 0.4587 0.6126 0.6662 1.0
C C64 2 0.4709 0.7284 0.8582 1.0
N N65 2 0.0091 0.7691 0.5180 1.0
N N66 2 0.3871 0.0048 0.2561 1.0
N N67 2 0.3967 0.8030 0.7813 1.0
Cl Cl68 2 0.0116 0.0556 0.3690 1.0
Cl Cl69 2 0.2879 0.0866 0.6369 1.0
Cl Cl70 2 0.3059 0.2022 0.3524 1.0
Cl Cl71 2 0.3593 0.9167 0.5140 1.0
O O72 2 0.0320 0.1808 0.9153 1.0
O O73 2 0.1299 0.8908 0.9385 1.0
O O74 2 0.1429 0.3541 0.0755 1.0
O O75 2 0.1441 0.4412 0.1890 1.0
O O76 2 0.4417 0.3389 0.6091 1.0
O O77 2 0.4480 0.5595 0.3262 1.0
]
|
[0.379,0.385,0.332,0.385,0.442,0.381,0.32,0.504,0.531,0.249,0.327,0.538,0.533,0.309,0.435,0.499,0.266,0.518,0.573,0.161,1.0,0.866,0.843,0.721,0.716,0.688,0.649,0.588,0.511,0.493,0.49,0.477,0.475,0.473,0.46,0.455,0.453,0.449,0.428,0.424]
|
COD
|
2225647
|
C9H8Br3NO
|
data_[H64C72Br24N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9490]
_cell_length_b [21.4290]
_cell_length_c [11.6530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9Br3NO]
_chemical_formula_sum '[H64 C72 Br24 N8 O8]'
_cell_volume [2366.9107]
_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 0.0286 0.2272 0.8418 1.0
H H1 4 0.0317 0.1253 0.4196 1.0
H H2 4 0.0811 0.6809 0.8413 1.0
H H3 4 0.0950 0.0710 0.2000 1.0
H H4 4 0.1104 0.6520 0.4996 1.0
H H5 4 0.1191 0.1862 0.4647 1.0
H H6 4 0.1535 0.7410 0.0119 1.0
H H7 4 0.1800 0.1339 0.4006 1.0
H H8 4 0.2757 0.5384 0.0659 1.0
H H9 4 0.3178 0.0093 0.4806 1.0
H H10 4 0.3986 0.6215 0.5769 1.0
H H11 4 0.4000 0.1059 0.5723 1.0
H H12 4 0.4090 0.5840 0.3110 1.0
H H13 4 0.4136 0.5152 0.5555 1.0
H H14 4 0.4191 0.5461 0.0376 1.0
H H15 4 0.4913 0.6671 0.7636 1.0
C C16 4 0.0010 0.2481 0.2730 1.0
C C17 4 0.0153 0.6499 0.3211 1.0
C C18 4 0.0276 0.1851 0.2841 1.0
C C19 4 0.0422 0.0264 0.8046 1.0
C C20 4 0.0656 0.7238 0.8369 1.0
C C21 4 0.0822 0.6766 0.4306 1.0
C C22 4 0.0894 0.5426 0.3289 1.0
C C23 4 0.0957 0.1550 0.4028 1.0
C C24 4 0.1078 0.7407 0.4380 1.0
C C25 4 0.3529 0.5165 0.0508 1.0
C C26 4 0.4248 0.0236 0.6575 1.0
C C27 4 0.4364 0.1070 0.2382 1.0
C C28 4 0.4370 0.0873 0.6474 1.0
C C29 4 0.4424 0.5969 0.6435 1.0
C C30 4 0.4512 0.5338 0.6306 1.0
C C31 4 0.4640 0.1782 0.2325 1.0
C C32 4 0.4833 0.5017 0.2698 1.0
C C33 4 0.4978 0.6242 0.7546 1.0
Br Br34 4 0.0434 0.0424 0.6417 1.0
Br Br35 4 0.1416 0.5442 0.6840 1.0
Br Br36 4 0.1769 0.0795 0.9133 1.0
Br Br37 4 0.3046 0.2141 0.1142 1.0
Br Br38 4 0.3687 0.6993 0.3106 1.0
Br Br39 4 0.4806 0.2118 0.3880 1.0
N N40 4 0.0124 0.0847 0.1855 1.0
N N41 4 0.4725 0.5683 0.2856 1.0
O O42 4 0.2153 0.5549 0.3558 1.0
O O43 4 0.3318 0.0912 0.2643 1.0
]
|
[0.361,0.324,0.4,0.255,0.279,0.314,0.184,0.593,0.313,0.437,0.749,0.525,0.427,0.092,0.364,0.577,0.208,0.641,0.768,0.232,1.0,0.88,0.795,0.54,0.502,0.424,0.421,0.418,0.412,0.412,0.403,0.399,0.384,0.382,0.362,0.355,0.346,0.319,0.314,0.313]
|
COD
|
2220758
|
C30H30O4
|
data_[H240C240O32]
loop_
_atom_type_symbol
_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 [C222_1]
_cell_length_a [9.6972]
_cell_length_b [25.8488]
_cell_length_c [19.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [H15C15O2]
_chemical_formula_sum '[H240 C240 O32]'
_cell_volume [4988.1536]
_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 0.0077 0.1050 0.6810 1.0
H H1 8 0.0208 0.2600 0.9152 1.0
H H2 8 0.0227 0.9150 0.8193 0.399
H H3 8 0.0344 0.4400 0.0113 1.0
H H4 8 0.0536 0.1101 0.1936 0.601
H H5 8 0.0576 0.7574 0.5983 1.0
H H6 8 0.0806 0.8270 0.8418 0.399
H H7 8 0.0952 0.1672 0.1699 0.601
H H8 8 0.1079 0.2174 0.9552 1.0
H H9 8 0.1116 0.2766 0.9788 1.0
H H10 8 0.1139 0.3858 0.5838 0.399
H H11 8 0.1151 0.3996 0.6622 0.399
H H12 8 0.1180 0.3410 0.6329 0.601
H H13 8 0.1221 0.0380 0.1611 0.399
H H14 8 0.1246 0.4365 0.8616 1.0
H H15 8 0.1292 0.2270 0.4713 1.0
H H16 8 0.1320 0.4942 0.7700 1.0
H H17 8 0.1322 0.1191 0.9111 1.0
H H18 8 0.1364 0.3626 0.5581 0.601
H H19 8 0.1365 0.2855 0.4452 1.0
H H20 8 0.1398 0.3908 0.3153 1.0
H H21 8 0.1449 0.4431 0.4091 1.0
H H22 8 0.1462 0.3261 0.8432 1.0
H H23 8 0.1466 0.2308 0.6910 1.0
H H24 8 0.1593 0.4423 0.6081 0.399
H H25 8 0.1598 0.4340 0.6764 0.601
H H26 8 0.1620 0.4469 0.5977 0.601
H H27 8 0.1630 0.1821 0.5941 1.0
H H28 8 0.1632 0.0761 0.2212 0.399
H H29 8 0.1888 0.1743 0.3419 1.0
H H30 8 0.1951 0.1354 0.2188 0.601
H H31 8 0.2028 0.0581 0.7340 1.0
H H32 8 0.2152 0.1639 0.2032 0.399
H H33 8 0.2160 0.0330 0.1452 0.601
H H34 8 0.2161 0.3837 0.0259 1.0
H H35 8 0.2222 0.0551 0.4496 1.0
H H36 8 0.2282 0.1914 0.1314 0.399
H H37 8 0.2299 0.3156 0.5838 0.601
H H38 8 0.2313 0.3428 0.9087 1.0
C C39 8 0.0153 0.0831 0.6427 1.0
C C40 8 0.0305 0.0173 0.5301 1.0
C C41 8 0.0373 0.4182 0.0498 1.0
C C42 8 0.0454 0.3551 0.1646 1.0
C C43 8 0.0559 0.3240 0.2238 1.0
C C44 8 0.0578 0.0585 0.9668 1.0
C C45 8 0.0663 0.3893 0.3468 1.0
C C46 8 0.0679 0.0913 0.9112 1.0
C C47 8 0.0696 0.4201 0.4025 1.0
C C48 8 0.1065 0.2534 0.9399 1.0
C C49 8 0.1069 0.1067 0.0637 1.0
C C50 8 0.1130 0.0426 0.6427 1.0
C C51 8 0.1189 0.0738 0.1770 0.399
C C52 8 0.1200 0.0088 0.5862 1.0
C C53 8 0.1305 0.8673 0.8189 0.601
C C54 8 0.1364 0.2491 0.4314 1.0
C C55 8 0.1450 0.3851 0.0587 1.0
C C56 8 0.1526 0.3528 0.1161 1.0
C C57 8 0.1614 0.4053 0.6191 0.399
C C58 8 0.1702 0.2938 0.2316 1.0
C C59 8 0.1792 0.1648 0.1572 0.399
C C60 8 0.1845 0.3479 0.5970 0.601
C C61 8 0.1912 0.4634 0.8609 1.0
C C62 8 0.1962 0.4977 0.8058 1.0
C C63 8 0.2008 0.1114 0.1236 1.0
C C64 8 0.2071 0.0357 0.6961 1.0
C C65 8 0.2185 0.0314 0.4132 1.0
C C66 8 0.2190 0.4386 0.6369 0.601
C C67 8 0.2200 0.2275 0.8339 1.0
C C68 8 0.2240 0.2090 0.6838 1.0
C C69 8 0.2294 0.2632 0.8940 1.0
C C70 8 0.2295 0.3195 0.8697 1.0
C C71 8 0.2338 0.1801 0.6270 1.0
O O72 8 0.0085 0.8670 0.9478 1.0
O O73 8 0.1371 0.1938 0.8255 1.0
O O74 8 0.1455 0.0673 0.0218 1.0
O O75 8 0.1772 0.2622 0.2889 1.0
]
|
[0.198,0.441,0.61,0.439,0.304,0.239,0.45,0.442,0.477,0.562,0.217,0.342,0.295,0.466,0.45,0.308,0.572,0.759,0.468,0.77,1.0,0.507,0.495,0.485,0.437,0.336,0.305,0.303,0.247,0.239,0.232,0.22,0.215,0.207,0.205,0.2,0.199,0.198,0.195,0.193]
|
COD
|
2017434
|
C28H18N2NiO2
|
data_[Ni4H72C112N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.8669]
_cell_length_b [7.5765]
_cell_length_c [21.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH18C28(NO)2]
_chemical_formula_sum '[Ni4 H72 C112 N8 O8]'
_cell_volume [1953.2328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0099 0.1759 0.0499 1.0
H H1 4 0.0193 0.5936 0.1159 1.0
H H2 4 0.0436 0.6787 0.8220 1.0
H H3 4 0.0656 0.0428 0.8040 1.0
H H4 4 0.1211 0.0285 0.7234 1.0
H H5 4 0.1359 0.1257 0.4229 1.0
H H6 4 0.2194 0.6988 0.4396 1.0
H H7 4 0.2379 0.1953 0.8415 1.0
H H8 4 0.2815 0.5182 0.7114 1.0
H H9 4 0.3169 0.1918 0.4817 1.0
H H10 4 0.3303 0.6650 0.0906 1.0
H H11 4 0.3569 0.0316 0.1629 1.0
H H12 4 0.3806 0.6335 0.8251 1.0
H H13 4 0.4034 0.6367 0.5084 1.0
H H14 4 0.4142 0.2290 0.3901 1.0
H H15 4 0.4262 0.1343 0.1009 1.0
H H16 4 0.4423 0.5039 0.2088 1.0
H H17 4 0.4740 0.1683 0.8215 1.0
H H18 4 0.4836 0.7267 0.4515 1.0
C C19 4 0.0098 0.5621 0.7231 1.0
C C20 4 0.0418 0.6375 0.0868 1.0
C C21 4 0.0534 0.5047 0.6849 1.0
C C22 4 0.0743 0.6440 0.7975 1.0
C C23 4 0.1386 0.2450 0.0090 1.0
C C24 4 0.1515 0.6026 0.1206 1.0
C C25 4 0.1647 0.5400 0.7233 1.0
C C26 4 0.1807 0.1942 0.4718 1.0
C C27 4 0.1880 0.6789 0.8396 1.0
C C28 4 0.1903 0.6594 0.0800 1.0
C C29 4 0.1923 0.0570 0.7422 1.0
C C30 4 0.2052 0.1448 0.0815 1.0
C C31 4 0.2072 0.0115 0.1843 1.0
C C32 4 0.2242 0.5031 0.1974 1.0
C C33 4 0.2342 0.6274 0.8031 1.0
C C34 4 0.2519 0.7330 0.4163 1.0
C C35 4 0.2618 0.1563 0.8126 1.0
C C36 4 0.2877 0.2343 0.5064 1.0
C C37 4 0.3027 0.6224 0.1165 1.0
C C38 4 0.3123 0.1023 0.1147 1.0
C C39 4 0.3327 0.0366 0.7291 1.0
C C40 4 0.3468 0.6662 0.8475 1.0
C C41 4 0.3531 0.1627 0.0778 1.0
C C42 4 0.3606 0.6969 0.4572 1.0
C C43 4 0.3672 0.2003 0.8422 1.0
C C44 4 0.3692 0.5280 0.1868 1.0
C C45 4 0.4021 0.1400 0.8011 1.0
C C46 4 0.4080 0.7495 0.4226 1.0
N N47 4 0.0314 0.2255 0.4815 1.0
N N48 4 0.1534 0.0965 0.1142 1.0
O O49 4 0.0150 0.5795 0.3843 1.0
O O50 4 0.1319 0.7433 0.0103 1.0
]
|
[0.235,0.186,0.227,0.882,0.269,0.758,0.425,0.94,0.269,0.892,0.406,0.227,0.437,0.758,0.277,0.709,0.446,0.446,0.125,0.734,1.0,0.887,0.79,0.772,0.503,0.473,0.382,0.321,0.311,0.302,0.299,0.254,0.252,0.225,0.217,0.216,0.204,0.203,0.181,0.174]
|
COD
|
2229725
|
C18H18N4O4
|
data_[H36C36N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9320]
_cell_length_b [8.8040]
_cell_length_c [13.3160]
_cell_angle_alpha [92.6010]
_cell_angle_beta [100.4480]
_cell_angle_gamma [91.3780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C9(NO)2]
_chemical_formula_sum '[H36 C36 N8 O8]'
_cell_volume [913.0474]
_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 0.0060 0.8710 0.1070 1.0
H H1 2 0.0248 0.4846 0.1160 1.0
H H2 2 0.0335 0.3070 0.1169 1.0
H H3 2 0.0348 0.6021 0.7956 1.0
H H4 2 0.0379 0.0367 0.2688 1.0
H H5 2 0.1059 0.2891 0.5829 1.0
H H6 2 0.1460 0.1350 0.9435 1.0
H H7 2 0.1654 0.7700 0.5080 1.0
H H8 2 0.2037 0.6409 0.9993 1.0
H H9 2 0.2113 0.0549 0.7841 1.0
H H10 2 0.2116 0.7631 0.2951 1.0
H H11 2 0.2337 0.5426 0.3835 1.0
H H12 2 0.2672 0.5281 0.9200 1.0
H H13 2 0.3081 0.0928 0.3611 1.0
H H14 2 0.3166 0.5343 0.7008 1.0
H H15 2 0.3366 0.3144 0.7891 1.0
H H16 2 0.3435 0.2159 0.5190 1.0
H H17 2 0.4709 0.3954 0.3872 1.0
C C18 2 0.0303 0.6067 0.8672 1.0
C C19 2 0.0503 0.0866 0.3329 1.0
C C20 2 0.0701 0.7985 0.5351 1.0
C C21 2 0.0926 0.8745 0.6287 1.0
C C22 2 0.0927 0.2365 0.5197 1.0
C C23 2 0.2071 0.6214 0.9275 1.0
C C24 2 0.2125 0.1206 0.3882 1.0
C C25 2 0.2340 0.1944 0.4816 1.0
C C26 2 0.2718 0.9074 0.6824 1.0
C C27 2 0.3068 0.7033 0.2960 1.0
C C28 2 0.3203 0.5717 0.3490 1.0
C C29 2 0.4114 0.4739 0.7014 1.0
C C30 2 0.4145 0.8836 0.1846 1.0
C C31 2 0.4232 0.3429 0.7545 1.0
C C32 2 0.4353 0.7462 0.2441 1.0
C C33 2 0.4579 0.7737 0.9298 1.0
C C34 2 0.4613 0.4835 0.3509 1.0
C C35 2 0.4638 0.0916 0.1105 1.0
N N36 2 0.2688 0.9222 0.1284 1.0
N N37 2 0.2941 0.0037 0.7676 1.0
N N38 2 0.2998 0.0538 0.0813 1.0
N N39 2 0.4588 0.0142 0.8262 1.0
O O40 2 0.0919 0.1549 0.8870 1.0
O O41 2 0.2954 0.7483 0.8890 1.0
O O42 2 0.3957 0.8533 0.6529 1.0
O O43 2 0.4605 0.2988 0.0061 1.0
]
|
[0.264,0.258,0.267,0.175,0.212,0.334,0.29,0.126,0.307,0.112,0.134,0.343,0.324,0.214,0.389,0.261,0.331,0.262,0.329,0.447,1.0,0.549,0.478,0.381,0.337,0.336,0.263,0.252,0.241,0.227,0.222,0.205,0.198,0.191,0.185,0.178,0.178,0.157,0.146,0.145]
|
COD
|
2204566
|
C24H24CuN4O5
|
data_[Cu2H48C48N8O10]
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 [Pc]
_cell_length_a [13.5340]
_cell_length_b [5.0710]
_cell_length_c [21.2940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CuH24C24N4O5]
_chemical_formula_sum '[Cu2 H48 C48 N8 O10]'
_cell_volume [1146.7350]
_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 0.5000 0.4624 0.5000 1.0
H H1 2 0.0441 0.3135 0.2249 1.0
H H2 2 0.0707 0.2679 0.3856 1.0
H H3 2 0.0970 0.1080 0.8013 1.0
H H4 2 0.1592 0.3526 0.1363 1.0
H H5 2 0.1837 0.4548 0.5120 1.0
H H6 2 0.1920 0.0521 0.1434 1.0
H H7 2 0.2597 0.4181 0.8384 1.0
H H8 2 0.2835 0.2644 0.1515 1.0
H H9 2 0.3834 0.3145 0.6143 1.0
H H10 2 0.3916 0.1250 0.7135 1.0
H H11 2 0.4772 0.0319 0.0970 1.0
H H12 2 0.5727 0.3676 0.8031 1.0
H H13 2 0.6602 0.2267 0.2370 1.0
H H14 2 0.6893 0.2929 0.9374 1.0
H H15 2 0.7229 0.0751 0.0479 1.0
H H16 2 0.7607 0.1723 0.3713 1.0
H H17 2 0.8282 0.2579 0.4950 1.0
H H18 2 0.8766 0.1465 0.7847 1.0
H H19 2 0.8860 0.0510 0.6840 1.0
H H20 2 0.9053 0.3334 0.1949 1.0
H H21 2 0.9311 0.2828 0.1336 1.0
H H22 2 0.9382 0.0919 0.5093 1.0
H H23 2 0.9641 0.2777 0.5769 1.0
H H24 2 0.9781 0.2044 0.9188 1.0
C C25 2 0.1513 0.2099 0.4274 1.0
C C26 2 0.2097 0.0083 0.4176 1.0
C C27 2 0.2193 0.3192 0.5025 1.0
C C28 2 0.2263 0.2256 0.1626 1.0
C C29 2 0.2634 0.3005 0.8733 1.0
C C30 2 0.3279 0.0843 0.9797 1.0
C C31 2 0.3398 0.2324 0.5647 1.0
C C32 2 0.3970 0.0273 0.5551 1.0
C C33 2 0.3971 0.0873 0.2942 1.0
C C34 2 0.4377 0.0959 0.7682 1.0
C C35 2 0.4678 0.1418 0.3774 1.0
C C36 2 0.5472 0.2407 0.8218 1.0
C C37 2 0.5784 0.0026 0.9306 1.0
C C38 2 0.6164 0.1959 0.9016 1.0
C C39 2 0.6549 0.0381 0.5154 1.0
C C40 2 0.6848 0.4195 0.6578 1.0
C C41 2 0.7241 0.3428 0.2735 1.0
C C42 2 0.7565 0.4535 0.7452 1.0
C C43 2 0.7842 0.3091 0.3539 1.0
C C44 2 0.8529 0.2844 0.8016 1.0
C C45 2 0.8796 0.4794 0.4088 1.0
C C46 2 0.9135 0.3187 0.8820 1.0
C C47 2 0.9165 0.2566 0.5201 1.0
C C48 2 0.9599 0.2476 0.1869 1.0
N N49 2 0.1715 0.1337 0.8505 1.0
N N50 2 0.3608 0.2848 0.9501 1.0
N N51 2 0.6375 0.2171 0.5503 1.0
N N52 2 0.7213 0.2296 0.6336 1.0
O O53 2 0.2912 0.2371 0.2459 1.0
O O54 2 0.4237 0.3205 0.3981 1.0
O O55 2 0.5901 0.4321 0.1105 1.0
O O56 2 0.9444 0.4671 0.4894 1.0
O O57 2 0.9587 0.0253 0.6972 1.0
]
|
[0.637,0.636,0.418,0.419,0.745,0.745,0.616,0.616,0.66,0.659,0.881,0.88,0.411,0.411,0.716,0.716,0.876,0.876,0.307,0.307,1.0,0.982,0.822,0.812,0.617,0.607,0.523,0.515,0.444,0.436,0.383,0.378,0.347,0.338,0.272,0.268,0.254,0.252,0.191,0.185]
|
COD
|
2226535
|
C8H17NO11Zn
|
data_[Zn4H68C32N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9584]
_cell_length_b [7.5548]
_cell_length_c [16.6510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH17C8NO11]
_chemical_formula_sum '[Zn4 H68 C32 N4 O44]'
_cell_volume [1340.4345]
_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 0.1495 0.1004 0.9050 1.0
H H1 4 0.0380 0.5020 0.0579 1.0
H H2 4 0.0920 0.0480 0.0466 1.0
H H3 4 0.1020 0.1010 0.7526 1.0
H H4 4 0.1030 0.2240 0.0380 1.0
H H5 4 0.1200 0.7300 0.3697 1.0
H H6 4 0.1490 0.0610 0.3650 1.0
H H7 4 0.1593 0.5210 0.0920 1.0
H H8 4 0.1830 0.7320 0.4479 1.0
H H9 4 0.2070 0.0710 0.4456 1.0
H H10 4 0.2178 0.0330 0.7718 1.0
H H11 4 0.2454 0.1214 0.2004 1.0
H H12 4 0.2699 0.5511 0.6545 1.0
H H13 4 0.3570 0.5200 0.4830 1.0
H H14 4 0.3740 0.1926 0.5687 1.0
H H15 4 0.3972 0.1854 0.3174 1.0
H H16 4 0.4000 0.1040 0.9376 1.0
H H17 4 0.4954 0.0981 0.1462 1.0
C C18 4 0.1195 0.5751 0.7071 1.0
C C19 4 0.2487 0.5067 0.7042 1.0
C C20 4 0.3744 0.7372 0.7841 1.0
C C21 4 0.3991 0.6622 0.0644 1.0
C C22 4 0.4197 0.0668 0.3249 1.0
C C23 4 0.4459 0.1583 0.6073 1.0
C C24 4 0.4778 0.5226 0.1156 1.0
C C25 4 0.4824 0.7166 0.3456 1.0
N N26 4 0.3486 0.5568 0.7755 1.0
O O27 4 0.0471 0.6001 0.6367 1.0
O O28 4 0.0899 0.5925 0.7745 1.0
O O29 4 0.0969 0.0417 0.5908 1.0
O O30 4 0.1234 0.1276 0.0242 1.0
O O31 4 0.1334 0.6755 0.4131 1.0
O O32 4 0.1634 0.1231 0.4075 1.0
O O33 4 0.1707 0.1062 0.7843 1.0
O O34 4 0.2959 0.6153 0.0186 1.0
O O35 4 0.3037 0.6584 0.2371 1.0
O O36 4 0.3386 0.0651 0.9525 1.0
O O37 4 0.4386 0.6818 0.5702 1.0
]
|
[0.469,0.36,0.535,0.694,0.259,0.369,0.246,0.694,0.878,0.33,0.396,0.568,0.374,0.663,0.523,0.516,0.944,0.539,0.55,0.278,1.0,0.833,0.681,0.644,0.577,0.575,0.572,0.551,0.537,0.438,0.404,0.403,0.393,0.352,0.323,0.323,0.315,0.298,0.285,0.285]
|
COD
|
2018031
|
C8H15NO6
|
data_[H30C16N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.5374]
_cell_length_b [15.8837]
_cell_length_c [6.8993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H15C8NO6]
_chemical_formula_sum '[H30 C16 N2 O12]'
_cell_volume [489.4019]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0188 0.8916 0.4225 1.0
H H1 2 0.0392 0.4927 0.8199 1.0
H H2 2 0.0455 0.1715 0.5398 1.0
H H3 2 0.0778 0.4645 0.1877 1.0
H H4 2 0.1338 0.6357 0.0892 1.0
H H5 2 0.1789 0.0354 0.4928 1.0
H H6 2 0.2111 0.3308 0.0118 1.0
H H7 2 0.2765 0.8818 0.8441 1.0
H H8 2 0.2960 0.7516 0.6602 1.0
H H9 2 0.3123 0.4190 0.5528 1.0
H H10 2 0.3894 0.2747 0.4008 1.0
H H11 2 0.3909 0.2196 0.8868 1.0
H H12 2 0.4288 0.0757 0.8334 1.0
H H13 2 0.4438 0.0190 0.1120 1.0
H H14 2 0.4497 0.1812 0.3304 1.0
C C15 2 0.0042 0.0103 0.5424 1.0
C C16 2 0.0322 0.1412 0.8337 1.0
C C17 2 0.0855 0.2832 0.9786 1.0
C C18 2 0.0992 0.9854 0.7583 1.0
C C19 2 0.1075 0.6502 0.3842 1.0
C C20 2 0.1248 0.4391 0.5920 1.0
C C21 2 0.2326 0.0628 0.8738 1.0
C C22 2 0.4591 0.7306 0.5975 1.0
N N23 2 0.2017 0.2173 0.8998 1.0
O O24 2 0.1723 0.7873 0.9880 1.0
O O25 2 0.1860 0.4655 0.7939 1.0
O O26 2 0.2267 0.5726 0.4646 1.0
O O27 2 0.2868 0.0476 0.0811 1.0
O O28 2 0.3240 0.9218 0.7760 1.0
O O29 2 0.3423 0.7073 0.3970 1.0
]
|
[0.293,0.25,0.404,0.34,0.6,0.614,0.6,0.614,0.347,0.938,0.221,0.254,0.229,0.453,0.317,0.317,0.849,0.698,0.25,0.603,1.0,0.993,0.96,0.957,0.614,0.614,0.602,0.583,0.507,0.488,0.454,0.449,0.446,0.357,0.343,0.34,0.326,0.322,0.31,0.31]
|
COD
|
2224694
|
C17H21F3N2O4
|
data_[H84C68N8O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.4870]
_cell_length_b [13.7152]
_cell_length_c [14.9113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C17N2O4F3]
_chemical_formula_sum '[H84 C68 N8 O16 F12]'
_cell_volume [1735.6888]
_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 0.0119 0.4258 0.7234 1.0
H H1 4 0.0161 0.9113 0.9493 1.0
H H2 4 0.0251 0.3095 0.7180 1.0
H H3 4 0.0378 0.9833 0.1809 1.0
H H4 4 0.0409 0.2033 0.9845 1.0
H H5 4 0.0507 0.2685 0.1695 1.0
H H6 4 0.0760 0.1938 0.5675 1.0
H H7 4 0.0959 0.9047 0.3567 1.0
H H8 4 0.1036 0.0413 0.2661 1.0
H H9 4 0.1051 0.8590 0.7191 1.0
H H10 4 0.1410 0.2233 0.4843 1.0
H H11 4 0.1450 0.0596 0.9256 1.0
H H12 4 0.1478 0.5404 0.1670 1.0
H H13 4 0.1620 0.5864 0.2656 1.0
H H14 4 0.1650 0.7659 0.1206 1.0
H H15 4 0.1896 0.6895 0.7259 1.0
H H16 4 0.1901 0.6994 0.4293 1.0
H H17 4 0.2159 0.4068 0.4660 1.0
H H18 4 0.2245 0.1096 0.7154 1.0
H H19 4 0.2388 0.2012 0.7828 1.0
H H20 4 0.2466 0.6274 0.6409 1.0
C C21 4 0.0023 0.3649 0.7574 1.0
C C22 4 0.0109 0.6430 0.5049 1.0
C C23 4 0.0187 0.9599 0.5577 1.0
C C24 4 0.0256 0.4697 0.5260 1.0
C C25 4 0.0272 0.9910 0.2466 1.0
C C26 4 0.0351 0.2728 0.3077 1.0
C C27 4 0.0505 0.0578 0.9597 1.0
C C28 4 0.0670 0.3196 0.2164 1.0
C C29 4 0.0677 0.8942 0.2924 1.0
C C30 4 0.1270 0.4532 0.8800 1.0
C C31 4 0.1369 0.5471 0.8219 1.0
C C32 4 0.1391 0.5259 0.2319 1.0
C C33 4 0.1486 0.6408 0.4537 1.0
C C34 4 0.1633 0.4671 0.4754 1.0
C C35 4 0.2018 0.8427 0.2424 1.0
C C36 4 0.2247 0.5526 0.4384 1.0
C C37 4 0.2331 0.3596 0.2051 1.0
N N38 4 0.1175 0.7877 0.1733 1.0
N N39 4 0.2467 0.5501 0.7565 1.0
O O40 4 0.0494 0.6159 0.8390 1.0
O O41 4 0.1127 0.3656 0.8308 1.0
O O42 4 0.1320 0.2279 0.3531 1.0
O O43 4 0.1391 0.2369 0.5418 1.0
F F44 4 0.0078 0.0299 0.4954 1.0
F F45 4 0.0340 0.8751 0.5129 1.0
F F46 4 0.1542 0.9734 0.6016 1.0
]
|
[0.265,0.498,0.232,0.226,0.307,0.23,0.143,0.549,0.15,0.364,0.364,0.136,0.468,0.319,0.319,0.369,0.245,0.416,0.416,0.319,1.0,0.747,0.54,0.505,0.492,0.49,0.459,0.449,0.435,0.309,0.307,0.294,0.29,0.279,0.278,0.267,0.265,0.231,0.227,0.213]
|
COD
|
2211064
|
C25H22BrNO2
|
data_[H176C200Br8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.8210]
_cell_length_b [12.1800]
_cell_length_c [18.6930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H22C25BrNO2]
_chemical_formula_sum '[H176 C200 Br8 N8 O16]'
_cell_volume [4136.9111]
_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 0.0175 0.8955 0.3388 1.0
H H1 8 0.0255 0.2554 0.0717 1.0
H H2 8 0.0373 0.3431 0.5552 1.0
H H3 8 0.0387 0.1503 0.1660 1.0
H H4 8 0.0415 0.2704 0.6694 1.0
H H5 8 0.0934 0.8798 0.7576 1.0
H H6 8 0.1088 0.4317 0.8127 1.0
H H7 8 0.1151 0.2094 0.2127 1.0
H H8 8 0.1270 0.2770 0.4193 1.0
H H9 8 0.1387 0.4118 0.0736 1.0
H H10 8 0.1411 0.0380 0.8244 1.0
H H11 8 0.1620 0.1926 0.5962 1.0
H H12 8 0.1722 0.4697 0.5899 1.0
H H13 8 0.1806 0.4579 0.1632 1.0
H H14 8 0.1940 0.2366 0.8462 1.0
H H15 8 0.1956 0.0578 0.3363 1.0
H H16 8 0.2059 0.3678 0.9993 1.0
H H17 8 0.2081 0.1237 0.9573 1.0
H H18 8 0.2204 0.5409 0.3179 1.0
H H19 8 0.2214 0.2501 0.1211 1.0
H H20 8 0.2388 0.2497 0.4237 1.0
H H21 8 0.2439 0.4833 0.0179 1.0
C C22 8 0.0134 0.2770 0.5512 1.0
C C23 8 0.0161 0.2340 0.6195 1.0
C C24 8 0.0192 0.1352 0.8853 1.0
C C25 8 0.0244 0.2249 0.0255 1.0
C C26 8 0.0564 0.0843 0.9594 1.0
C C27 8 0.0596 0.1277 0.0302 1.0
C C28 8 0.0896 0.1413 0.2061 1.0
C C29 8 0.0993 0.0197 0.4814 1.0
C C30 8 0.1060 0.9505 0.5985 1.0
C C31 8 0.1083 0.5743 0.8664 1.0
C C32 8 0.1304 0.9668 0.0687 1.0
C C33 8 0.1354 0.4957 0.8356 1.0
C C34 8 0.1461 0.3303 0.3992 1.0
C C35 8 0.1655 0.0287 0.7319 1.0
C C36 8 0.1789 0.4569 0.1110 1.0
C C37 8 0.1822 0.1209 0.6206 1.0
C C38 8 0.1841 0.0184 0.8198 1.0
C C39 8 0.1887 0.1148 0.7049 1.0
C C40 8 0.2022 0.4877 0.3389 1.0
C C41 8 0.2131 0.6854 0.9019 1.0
C C42 8 0.2223 0.2099 0.7574 1.0
C C43 8 0.2360 0.2053 0.8444 1.0
C C44 8 0.2428 0.6070 0.8731 1.0
C C45 8 0.2479 0.4093 0.0375 1.0
C C46 8 0.2487 0.0898 0.8787 1.0
Br Br47 8 0.0176 0.4503 0.3648 1.0
N N48 8 0.1226 0.0554 0.1787 1.0
O O49 8 0.1055 0.0819 0.4331 1.0
O O50 8 0.2373 0.7077 0.2313 1.0
]
|
[0.242,0.345,0.51,0.195,0.33,0.523,0.254,0.573,0.267,0.219,0.518,0.404,0.367,0.364,0.301,0.384,0.352,0.622,0.147,0.857,1.0,0.94,0.899,0.86,0.787,0.629,0.53,0.519,0.517,0.498,0.493,0.473,0.446,0.425,0.414,0.403,0.375,0.359,0.35,0.341]
|
COD
|
2223994
|
C20H19N5O2
|
data_[H76C80N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4585]
_cell_length_b [9.0846]
_cell_length_c [21.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20N5O2]
_chemical_formula_sum '[H76 C80 N20 O8]'
_cell_volume [1857.9182]
_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 0.0090 0.6083 0.9667 1.0
H H1 4 0.0422 0.2023 0.6323 1.0
H H2 4 0.0831 0.2249 0.7988 1.0
H H3 4 0.0837 0.1606 0.3522 1.0
H H4 4 0.1002 0.5193 0.7105 1.0
H H5 4 0.1133 0.1726 0.8679 1.0
H H6 4 0.1163 0.0025 0.1414 1.0
H H7 4 0.1186 0.7365 0.6225 1.0
H H8 4 0.1451 0.1906 0.9897 1.0
H H9 4 0.1627 0.5550 0.4660 1.0
H H10 4 0.2297 0.5112 0.0048 1.0
H H11 4 0.2478 0.5517 0.6903 1.0
H H12 4 0.2984 0.2122 0.5724 1.0
H H13 4 0.3386 0.6994 0.5232 1.0
H H14 4 0.3538 0.5951 0.8432 1.0
H H15 4 0.3730 0.1299 0.9000 1.0
H H16 4 0.4035 0.5009 0.9432 1.0
H H17 4 0.4723 0.1448 0.1301 1.0
H H18 4 0.4907 0.2421 0.8884 1.0
C C19 4 0.0476 0.6622 0.8831 1.0
C C20 4 0.0597 0.2403 0.8390 1.0
C C21 4 0.0788 0.6062 0.9419 1.0
C C22 4 0.0995 0.7151 0.6640 1.0
C C23 4 0.1452 0.5562 0.6778 1.0
C C24 4 0.1523 0.6573 0.8477 1.0
C C25 4 0.1931 0.6823 0.2694 1.0
C C26 4 0.2099 0.5476 0.9646 1.0
C C27 4 0.2149 0.1317 0.0133 1.0
C C28 4 0.2262 0.5142 0.4989 1.0
C C29 4 0.2657 0.5691 0.1792 1.0
C C30 4 0.2849 0.5979 0.8685 1.0
C C31 4 0.3065 0.1893 0.0622 1.0
C C32 4 0.3141 0.5421 0.9279 1.0
C C33 4 0.3315 0.6006 0.5333 1.0
C C34 4 0.3377 0.0074 0.7860 1.0
C C35 4 0.3436 0.0269 0.7249 1.0
C C36 4 0.4107 0.1038 0.0966 1.0
C C37 4 0.4253 0.5427 0.5820 1.0
C C38 4 0.4595 0.1406 0.8825 1.0
N N39 4 0.1868 0.6768 0.2068 1.0
N N40 4 0.2624 0.5958 0.3110 1.0
N N41 4 0.4235 0.1112 0.8164 1.0
N N42 4 0.4331 0.1417 0.7195 1.0
N N43 4 0.4819 0.1925 0.7748 1.0
O O44 4 0.1149 0.7073 0.7864 1.0
O O45 4 0.2631 0.5671 0.1239 1.0
]
|
[0.288,0.284,0.217,0.242,0.25,0.314,0.265,0.305,0.217,0.163,0.25,0.151,0.352,0.295,0.338,0.225,0.413,0.295,0.314,0.217,1.0,0.905,0.852,0.812,0.775,0.774,0.729,0.714,0.675,0.663,0.626,0.621,0.589,0.564,0.529,0.52,0.513,0.508,0.503,0.502]
|
COD
|
2020930
|
C21H15AgN2O6
|
data_[Ag4H60C84N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4981]
_cell_length_b [17.6690]
_cell_length_c [13.8411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH15C21(NO3)2]
_chemical_formula_sum '[Ag4 H60 C84 N8 O24]'
_cell_volume [1866.0315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3518 0.5112 0.6594 1.0
H H1 4 0.0065 0.0114 0.2904 1.0
H H2 4 0.0734 0.6363 0.1210 1.0
H H3 4 0.1135 0.6797 0.5063 1.0
H H4 4 0.1169 0.1367 0.9584 1.0
H H5 4 0.1362 0.5065 0.4032 1.0
H H6 4 0.1460 0.1734 0.5583 1.0
H H7 4 0.1732 0.2379 0.3047 1.0
H H8 4 0.2196 0.5223 0.9414 1.0
H H9 4 0.2734 0.6492 0.8778 1.0
H H10 4 0.3409 0.6452 0.2577 1.0
H H11 4 0.3892 0.1479 0.7152 1.0
H H12 4 0.4263 0.1738 0.3775 1.0
H H13 4 0.4347 0.1187 0.9224 1.0
H H14 4 0.4369 0.1749 0.0732 1.0
H H15 4 0.4565 0.5435 0.1021 1.0
C C16 4 0.0055 0.5941 0.1205 1.0
C C17 4 0.0221 0.6472 0.6812 1.0
C C18 4 0.0448 0.6980 0.7726 1.0
C C19 4 0.0501 0.1987 0.1510 1.0
C C20 4 0.0587 0.5546 0.2107 1.0
C C21 4 0.0749 0.2452 0.2382 1.0
C C22 4 0.0959 0.7105 0.4470 1.0
C C23 4 0.1505 0.0778 0.4802 1.0
C C24 4 0.1752 0.1343 0.1646 1.0
C C25 4 0.1915 0.6872 0.8708 1.0
C C26 4 0.2071 0.1278 0.5650 1.0
C C27 4 0.2111 0.5729 0.3120 1.0
C C28 4 0.2160 0.7326 0.9580 1.0
C C29 4 0.2230 0.5412 0.4076 1.0
C C30 4 0.2495 0.0135 0.4969 1.0
C C31 4 0.3424 0.6232 0.3200 1.0
C C32 4 0.3525 0.1118 0.6597 1.0
C C33 4 0.3698 0.7226 0.0653 1.0
C C34 4 0.3916 0.0011 0.5938 1.0
C C35 4 0.4743 0.6405 0.4199 1.0
C C36 4 0.4744 0.6066 0.5098 1.0
N N37 4 0.3513 0.5575 0.5051 1.0
N N38 4 0.4433 0.0483 0.6766 1.0
O O39 4 0.1103 0.1667 0.9105 1.0
O O40 4 0.1143 0.5931 0.6912 1.0
O O41 4 0.1485 0.0948 0.0824 1.0
O O42 4 0.2950 0.1206 0.2553 1.0
O O43 4 0.3806 0.7478 0.6463 1.0
O O44 4 0.4911 0.6776 0.0614 1.0
]
|
[0.428,0.499,0.599,0.304,0.362,0.315,0.369,0.374,0.407,0.445,0.701,0.468,0.589,0.396,0.415,0.272,0.304,0.4,0.556,0.599,1.0,0.849,0.83,0.669,0.664,0.625,0.62,0.607,0.602,0.573,0.571,0.539,0.523,0.5,0.481,0.478,0.463,0.458,0.446,0.441]
|
COD
|
2241243
|
C7H14BiI4NO3
|
data_[Bi4H56C28I16N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7790]
_cell_length_b [12.7470]
_cell_length_c [19.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiH14C7I4NO3]
_chemical_formula_sum '[Bi4 H56 C28 I16 N4 O12]'
_cell_volume [1803.0438]
_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
[
Bi Bi0 4 0.3031 0.0192 0.0658 1.0
H H1 4 0.0036 0.6092 0.2310 1.0
H H2 4 0.0158 0.1651 0.3892 1.0
H H3 4 0.0561 0.0059 0.2544 1.0
H H4 4 0.0856 0.2145 0.7745 1.0
H H5 4 0.1150 0.5176 0.2311 1.0
H H6 4 0.1602 0.1446 0.5148 1.0
H H7 4 0.1789 0.2499 0.2291 1.0
H H8 4 0.1914 0.6179 0.8536 1.0
H H9 4 0.2453 0.1117 0.6675 1.0
H H10 4 0.3350 0.6396 0.9750 1.0
H H11 4 0.3456 0.6613 0.1006 1.0
H H12 4 0.3923 0.1019 0.7307 1.0
H H13 4 0.4778 0.1186 0.4121 1.0
H H14 4 0.4894 0.5991 0.1632 1.0
C C15 4 0.0810 0.1043 0.4071 1.0
C C16 4 0.0928 0.0267 0.3590 1.0
C C17 4 0.1659 0.0920 0.4821 1.0
C C18 4 0.1866 0.5648 0.8862 1.0
C C19 4 0.2611 0.5020 0.0077 1.0
C C20 4 0.2701 0.5783 0.9581 1.0
C C21 4 0.4319 0.6049 0.1110 1.0
I I22 4 0.0318 0.6479 0.4478 1.0
I I23 4 0.2456 0.6148 0.6838 1.0
I I24 4 0.3656 0.1264 0.9262 1.0
I I25 4 0.4670 0.6724 0.3363 1.0
N N26 4 0.0017 0.5413 0.2199 1.0
O O27 4 0.0983 0.2339 0.2484 1.0
O O28 4 0.2814 0.0852 0.7103 1.0
O O29 4 0.3408 0.5092 0.0833 1.0
]
|
[0.456,0.434,0.305,0.44,0.3,0.337,0.429,0.405,0.436,0.47,0.348,0.505,0.542,0.628,0.38,0.477,0.568,0.497,0.288,0.266,1.0,0.947,0.891,0.712,0.711,0.573,0.516,0.503,0.453,0.433,0.38,0.378,0.352,0.345,0.341,0.332,0.33,0.312,0.309,0.304]
|
COD
|
2102691
|
C12H24I6NiS6
|
data_[Ni2H48C24S12I12]
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
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4450]
_cell_length_b [9.0420]
_cell_length_c [16.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH24C12(SI)6]
_chemical_formula_sum '[Ni2 H48 C24 S12 I12]'
_cell_volume [1391.6752]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0114 0.0084 0.2541 1.0
H H2 4 0.0755 0.1846 0.8282 1.0
H H3 4 0.0767 0.7332 0.7183 1.0
H H4 4 0.1088 0.1667 0.5849 1.0
H H5 4 0.1609 0.2025 0.6793 1.0
H H6 4 0.1611 0.0053 0.2188 1.0
H H7 4 0.3006 0.6251 0.6507 1.0
H H8 4 0.3147 0.1131 0.1451 1.0
H H9 4 0.3253 0.6560 0.4803 1.0
H H10 4 0.3293 0.7234 0.1053 1.0
H H11 4 0.3465 0.2400 0.5964 1.0
H H12 4 0.4372 0.5732 0.5465 1.0
C C13 4 0.0284 0.6659 0.6758 1.0
C C14 4 0.0568 0.5089 0.7041 1.0
C C15 4 0.1383 0.2475 0.6242 1.0
C C16 4 0.2748 0.1817 0.1009 1.0
C C17 4 0.2789 0.6805 0.5986 1.0
C C18 4 0.3343 0.5935 0.5301 1.0
S S19 4 0.0118 0.6275 0.3745 1.0
S S20 4 0.0862 0.7136 0.5778 1.0
S S21 4 0.2432 0.0807 0.0045 1.0
I I22 4 0.2243 0.5021 0.9380 1.0
I I23 4 0.3466 0.5286 0.2855 1.0
I I24 4 0.4405 0.0116 0.3292 1.0
]
|
[0.211,0.28,0.248,0.586,0.46,0.482,0.162,0.412,0.476,0.427,0.631,0.328,0.587,0.403,0.41,0.383,0.429,0.518,0.25,0.652,1.0,0.928,0.739,0.642,0.621,0.614,0.61,0.606,0.542,0.525,0.51,0.503,0.503,0.496,0.485,0.45,0.434,0.426,0.425,0.42]
|
COD
|
2232745
|
C15H14N2O2
|
data_[H56C60N8O8]
loop_
_atom_type_symbol
_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 [11.0420]
_cell_length_b [13.5880]
_cell_length_c [8.7936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15(NO)2]
_chemical_formula_sum '[H56 C60 N8 O8]'
_cell_volume [1315.4811]
_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 0.0048 0.0844 0.6767 1.0
H H1 4 0.0418 0.0781 0.3719 1.0
H H2 4 0.0476 0.7013 0.2817 1.0
H H3 4 0.0809 0.2025 0.9202 1.0
H H4 4 0.1779 0.1969 0.7994 1.0
H H5 4 0.2148 0.1717 0.9706 1.0
H H6 4 0.2194 0.0056 0.0379 1.0
H H7 4 0.2260 0.7180 0.8689 1.0
H H8 4 0.2660 0.5630 0.8987 1.0
H H9 4 0.3214 0.1097 0.4186 1.0
H H10 4 0.3787 0.6335 0.2473 1.0
H H11 4 0.4176 0.2395 0.5445 1.0
H H12 4 0.4824 0.5633 0.6047 1.0
H H13 4 0.4837 0.7154 0.7182 1.0
C C14 4 0.0125 0.5617 0.2103 1.0
C C15 4 0.0402 0.0358 0.7399 1.0
C C16 4 0.0652 0.6355 0.3024 1.0
C C17 4 0.1186 0.0620 0.8603 1.0
C C18 4 0.1440 0.6098 0.4247 1.0
C C19 4 0.1510 0.1678 0.8903 1.0
C C20 4 0.1681 0.5115 0.4532 1.0
C C21 4 0.2014 0.6842 0.5313 1.0
C C22 4 0.2970 0.5731 0.9989 1.0
C C23 4 0.3578 0.0072 0.5816 1.0
C C24 4 0.3600 0.1000 0.5152 1.0
C C25 4 0.4170 0.5063 0.2260 1.0
C C26 4 0.4180 0.1776 0.5897 1.0
C C27 4 0.4765 0.1630 0.7314 1.0
C C28 4 0.4770 0.0723 0.7997 1.0
N N29 4 0.2282 0.7292 0.9694 1.0
N N30 4 0.2849 0.6570 0.0597 1.0
O O31 4 0.2219 0.6657 0.6669 1.0
O O32 4 0.4202 0.5937 0.2981 1.0
]
|
[0.268,0.353,0.165,0.38,0.149,0.358,0.268,0.625,0.55,0.299,0.544,0.64,0.37,0.277,0.388,0.486,0.179,0.729,0.291,0.264,1.0,0.811,0.323,0.191,0.137,0.132,0.111,0.107,0.101,0.095,0.09,0.085,0.081,0.078,0.07,0.063,0.059,0.053,0.052,0.052]
|
COD
|
1549076
|
C20H18N8O2
|
data_[H216C240N96O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [61.5399]
_cell_length_b [11.8988]
_cell_length_c [8.2661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C10N4O]
_chemical_formula_sum '[H216 C240 N96 O24]'
_cell_volume [6042.8168]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0074 0.2107 0.9845 1.0
H H1 8 0.0164 0.4663 0.6695 1.0
H H2 8 0.0223 0.1360 0.2224 1.0
H H3 8 0.0278 0.2239 0.7615 1.0
H H4 8 0.0556 0.3166 0.5675 1.0
H H5 8 0.0584 0.0787 0.2405 1.0
H H6 8 0.0635 0.1625 0.7750 1.0
H H7 8 0.0675 0.2204 0.4776 1.0
H H8 8 0.0809 0.3203 0.5558 1.0
H H9 8 0.0936 0.2829 0.9099 1.0
H H10 8 0.1034 0.2112 0.3482 1.0
H H11 8 0.1057 0.2253 0.7703 1.0
H H12 8 0.1110 0.4724 0.6972 1.0
H H13 8 0.1191 0.2753 0.9207 1.0
H H14 8 0.1408 0.1898 0.3732 1.0
H H15 8 0.1484 0.4963 0.7206 1.0
H H16 8 0.1500 0.0593 0.6519 1.0
H H17 8 0.1632 0.3352 0.3092 1.0
H H18 8 0.1723 0.2982 0.6982 1.0
H H19 8 0.1855 0.0529 0.5317 1.0
H H20 8 0.1861 0.4548 0.5800 1.0
H H21 8 0.1946 0.1843 0.8574 1.0
H H22 8 0.2160 0.2850 0.2925 1.0
H H23 8 0.2223 0.4957 0.1310 1.0
H H24 8 0.2246 0.2170 0.4454 1.0
H H25 8 0.2310 0.2308 0.9070 1.0
H H26 8 0.2410 0.2792 0.3380 1.0
C C27 8 0.0217 0.1863 0.9905 1.0
C C28 8 0.0241 0.4159 0.3236 1.0
C C29 8 0.0307 0.1424 0.1329 1.0
C C30 8 0.0339 0.1943 0.8577 1.0
C C31 8 0.0465 0.4103 0.2699 1.0
C C32 8 0.0522 0.1077 0.1441 1.0
C C33 8 0.0553 0.1585 0.8659 1.0
C C34 8 0.0643 0.1172 0.0088 1.0
C C35 8 0.0646 0.3628 0.3473 1.0
C C36 8 0.0674 0.2995 0.5004 1.0
C C37 8 0.1037 0.3714 0.2703 1.0
C C38 8 0.1047 0.1278 0.9694 1.0
C C39 8 0.1059 0.2375 0.8851 1.0
C C40 8 0.1124 0.2704 0.3228 1.0
C C41 8 0.1169 0.4594 0.2322 1.0
C C42 8 0.1207 0.0532 0.0190 1.0
C C43 8 0.1348 0.2577 0.3373 1.0
C C44 8 0.1393 0.4448 0.2467 1.0
C C45 8 0.1444 0.0618 0.9991 1.0
C C46 8 0.1481 0.3442 0.2995 1.0
C C47 8 0.1869 0.3164 0.7165 1.0
C C48 8 0.1900 0.0664 0.1877 1.0
C C49 8 0.1951 0.4103 0.6476 1.0
C C50 8 0.2002 0.2491 0.8123 1.0
C C51 8 0.2137 0.0643 0.1695 1.0
C C52 8 0.2168 0.4401 0.6775 1.0
C C53 8 0.2219 0.2769 0.8426 1.0
C C54 8 0.2276 0.2383 0.3368 1.0
C C55 8 0.2292 0.1364 0.2358 1.0
C C56 8 0.2298 0.3733 0.7766 1.0
N N57 8 0.0111 0.4884 0.2379 1.0
N N58 8 0.0520 0.4581 0.1293 1.0
N N59 8 0.0728 0.4447 0.1149 1.0
N N60 8 0.0807 0.3869 0.2484 1.0
N N61 8 0.0864 0.0795 0.0204 1.0
N N62 8 0.0910 0.0201 0.5977 1.0
N N63 8 0.1120 0.0348 0.5967 1.0
N N64 8 0.1563 0.0112 0.5927 1.0
N N65 8 0.1788 0.0077 0.5925 1.0
N N66 8 0.2233 0.0171 0.5849 1.0
N N67 8 0.2442 0.0014 0.5948 1.0
N N68 8 0.2480 0.0930 0.1870 1.0
O O69 8 0.0181 0.3622 0.4387 1.0
O O70 8 0.1522 0.1265 0.9040 1.0
O O71 8 0.1816 0.1284 0.2839 1.0
]
|
[0.296,0.312,0.162,0.525,0.29,0.168,0.795,0.064,0.303,0.448,0.244,0.155,0.474,0.454,0.439,0.296,0.629,0.636,0.488,0.966,1.0,0.681,0.511,0.359,0.241,0.157,0.147,0.129,0.129,0.124,0.12,0.111,0.09,0.089,0.087,0.087,0.086,0.085,0.073,0.068]
|
COD
|
2219984
|
C16H13BrO
|
data_[H26C32Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8984]
_cell_length_b [7.3015]
_cell_length_c [15.5590]
_cell_angle_alpha [83.4610]
_cell_angle_beta [87.8600]
_cell_angle_gamma [88.4460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C16BrO]
_chemical_formula_sum '[H26 C32 Br2 O2]'
_cell_volume [665.0821]
_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 0.0413 0.8024 0.2469 1.0
H H1 2 0.0429 0.2327 0.6022 1.0
H H2 2 0.1188 0.3724 0.1511 1.0
H H3 2 0.1875 0.5502 0.9474 1.0
H H4 2 0.2322 0.2836 0.2899 1.0
H H5 2 0.2405 0.3499 0.9240 1.0
H H6 2 0.2566 0.9588 0.7156 1.0
H H7 2 0.3069 0.7715 0.5079 1.0
H H8 2 0.3718 0.5491 0.6172 1.0
H H9 2 0.3900 0.9615 0.8534 1.0
H H10 2 0.4289 0.4988 0.9104 1.0
H H11 2 0.4754 0.0692 0.5967 1.0
H H12 2 0.4773 0.4506 0.7567 1.0
C C13 2 0.0197 0.2954 0.4395 1.0
C C14 2 0.0198 0.3887 0.1977 1.0
C C15 2 0.0571 0.6411 0.6491 1.0
C C16 2 0.0881 0.3354 0.2809 1.0
C C17 2 0.1059 0.7893 0.4108 1.0
C C18 2 0.1579 0.7590 0.4923 1.0
C C19 2 0.1824 0.8504 0.2552 1.0
C C20 2 0.1921 0.5347 0.8172 1.0
C C21 2 0.2584 0.8541 0.3379 1.0
C C22 2 0.2693 0.4783 0.9080 1.0
C C23 2 0.2715 0.5634 0.6637 1.0
C C24 2 0.3158 0.9176 0.1855 1.0
C C25 2 0.3359 0.5073 0.7474 1.0
C C26 2 0.3985 0.0061 0.7230 1.0
C C27 2 0.4711 0.9273 0.3481 1.0
C C28 2 0.4766 0.0088 0.8051 1.0
Br Br29 2 0.2027 0.9174 0.0728 1.0
O O30 2 0.2214 0.2860 0.4547 1.0
]
|
[0.273,0.317,0.229,0.324,0.479,0.248,0.341,0.25,0.26,0.33,0.582,0.588,0.425,0.454,0.531,0.302,0.298,0.358,0.175,0.337,1.0,0.506,0.506,0.426,0.276,0.269,0.22,0.19,0.184,0.183,0.17,0.167,0.165,0.155,0.152,0.141,0.138,0.13,0.123,0.12]
|
COD
|
2223942
|
C24H36CoN6O16
|
data_[Co1H36C24N6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5612]
_cell_length_b [9.1475]
_cell_length_c [11.6420]
_cell_angle_alpha [100.8200]
_cell_angle_beta [102.9800]
_cell_angle_gamma [114.1100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH36C24(N3O8)2]
_chemical_formula_sum '[Co1 H36 C24 N6 O16]'
_cell_volume [769.8547]
_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
[
Co Co0 1 0.0000 0.5000 0.5000 1.0
H H1 2 0.0296 0.7784 0.6176 1.0
H H2 2 0.0888 0.3394 0.0163 1.0
H H3 2 0.0905 0.2004 0.2343 1.0
H H4 2 0.1360 0.0964 0.6089 1.0
H H5 2 0.2007 0.8133 0.6126 1.0
H H6 2 0.2093 0.2717 0.5855 1.0
H H7 2 0.2199 0.1028 0.8045 1.0
H H8 2 0.2452 0.2312 0.3275 1.0
H H9 2 0.2576 0.4881 0.4347 1.0
H H10 2 0.2595 0.8201 0.4020 1.0
H H11 2 0.2984 0.6936 0.7701 1.0
H H12 2 0.3063 0.1607 0.5660 1.0
H H13 2 0.3137 0.6154 0.9527 1.0
H H14 2 0.3630 0.6321 0.5381 1.0
H H15 2 0.3670 0.1460 0.0410 1.0
H H16 2 0.3742 0.6008 0.2330 1.0
H H17 2 0.4330 0.5021 0.1414 1.0
H H18 2 0.4829 0.5094 0.2812 1.0
C C19 2 0.0194 0.3068 0.9333 1.0
C C20 2 0.0277 0.6389 0.2654 1.0
C C21 2 0.0742 0.4060 0.8595 1.0
C C22 2 0.1417 0.8422 0.1200 1.0
C C23 2 0.1906 0.7887 0.3191 1.0
C C24 2 0.1921 0.9449 0.0363 1.0
C C25 2 0.2117 0.5966 0.7775 1.0
C C26 2 0.2432 0.1941 0.6152 1.0
C C27 2 0.2484 0.8904 0.2467 1.0
C C28 2 0.3268 0.2036 0.8287 1.0
C C29 2 0.4297 0.0478 0.3103 1.0
C C30 2 0.4674 0.5710 0.2251 1.0
N N31 2 0.0630 0.4850 0.6852 1.0
N N32 2 0.2262 0.5574 0.8832 1.0
N N33 2 0.3618 0.2758 0.7450 1.0
O O34 2 0.0884 0.7574 0.5740 1.0
O O35 2 0.1079 0.8972 0.9274 1.0
O O36 2 0.1590 0.2539 0.3083 1.0
O O37 2 0.2619 0.5455 0.5019 1.0
O O38 2 0.3337 0.0933 0.0904 1.0
O O39 2 0.4275 0.2609 0.9399 1.0
O O40 2 0.4308 0.1767 0.3708 1.0
O O41 2 0.4340 0.9641 0.6965 1.0
]
|
[0.278,0.236,0.264,0.571,0.334,0.36,0.376,0.318,0.158,0.205,0.495,0.47,0.222,0.432,0.466,0.176,0.535,0.402,0.65,0.392,1.0,0.36,0.346,0.343,0.285,0.274,0.247,0.235,0.233,0.233,0.216,0.212,0.199,0.195,0.188,0.185,0.176,0.17,0.167,0.164]
|
COD
|
2239415
|
CeCsF5
|
data_[Cs8Ce8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ce 1.1200 1.8500 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3125]
_cell_length_b [14.2434]
_cell_length_c [8.4507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCeF5]
_chemical_formula_sum '[Cs8 Ce8 F40]'
_cell_volume [968.3892]
_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
[
Cs Cs0 4 0.2394 0.5241 0.2166 1.0
Cs Cs1 4 0.2794 0.5244 0.7025 1.0
Ce Ce2 4 0.0172 0.2437 0.6104 1.0
Ce Ce3 4 0.4423 0.2467 0.4670 1.0
F F4 4 0.0275 0.6097 0.4251 1.0
F F5 4 0.0580 0.6012 0.8904 1.0
F F6 4 0.0714 0.7247 0.1611 1.0
F F7 4 0.1949 0.1761 0.8510 1.0
F F8 4 0.2231 0.1649 0.5219 1.0
F F9 4 0.2716 0.7452 0.4617 1.0
F F10 4 0.2725 0.1849 0.2023 1.0
F F11 4 0.4735 0.7123 0.7572 1.0
F F12 4 0.4839 0.6055 0.0505 1.0
F F13 4 0.4916 0.1081 0.0200 1.0
]
|
[0.389,0.389,0.304,0.304,0.492,0.492,0.304,0.304,0.5,0.5,0.885,0.885,0.185,0.282,0.329,0.279,0.615,0.557,0.557,0.615,1.0,1.0,0.979,0.979,0.923,0.923,0.905,0.905,0.704,0.704,0.667,0.667,0.544,0.544,0.486,0.486,0.481,0.481,0.479,0.479]
|
COD
|
2206654
|
C26H30Cl2CoN2O2
|
data_[Co8H240C208N16Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.5600]
_cell_length_b [24.9590]
_cell_length_c [14.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoH30C26N2(ClO)2]
_chemical_formula_sum '[Co8 H240 C208 N16 Cl16 O16]'
_cell_volume [5029.2784]
_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
[
Co Co0 8 0.0802 0.1944 0.1385 1.0
H H1 8 0.0023 0.5138 0.4104 1.0
H H2 8 0.0055 0.0992 0.4377 1.0
H H3 8 0.0093 0.1277 0.5318 1.0
H H4 8 0.0107 0.0863 0.2147 1.0
H H5 8 0.0127 0.6121 0.4560 1.0
H H6 8 0.0269 0.7286 0.9599 1.0
H H7 8 0.0278 0.6805 0.1330 1.0
H H8 8 0.0320 0.5935 0.6889 1.0
H H9 8 0.0494 0.7408 0.5499 1.0
H H10 8 0.0636 0.5030 0.2645 1.0
H H11 8 0.0804 0.5942 0.2215 1.0
H H12 8 0.0931 0.1482 0.7687 1.0
H H13 8 0.0980 0.0216 0.9143 1.0
H H14 8 0.1043 0.5445 0.5263 1.0
H H15 8 0.1076 0.6701 0.0585 1.0
H H16 8 0.1113 0.2468 0.4005 1.0
H H17 8 0.1154 0.6356 0.4846 1.0
H H18 8 0.1458 0.1450 0.3911 1.0
H H19 8 0.1526 0.1932 0.5638 1.0
H H20 8 0.1656 0.0034 0.5697 1.0
H H21 8 0.1664 0.5259 0.2941 1.0
H H22 8 0.1698 0.1145 0.4808 1.0
H H23 8 0.1752 0.6276 0.3388 1.0
H H24 8 0.1799 0.7044 0.2795 1.0
H H25 8 0.1912 0.5528 0.4578 1.0
H H26 8 0.1974 0.1846 0.9118 1.0
H H27 8 0.2168 0.6074 0.8829 1.0
H H28 8 0.2266 0.7110 0.7320 1.0
H H29 8 0.2292 0.2036 0.4865 1.0
H H30 8 0.2432 0.0430 0.1711 1.0
C C31 8 0.0112 0.7304 0.0235 1.0
C C32 8 0.0127 0.2143 0.7374 1.0
C C33 8 0.0230 0.1322 0.4682 1.0
C C34 8 0.0288 0.1612 0.7670 1.0
C C35 8 0.0383 0.6776 0.0686 1.0
C C36 8 0.0455 0.6284 0.7069 1.0
C C37 8 0.0607 0.5850 0.2823 1.0
C C38 8 0.0731 0.5140 0.4013 1.0
C C39 8 0.0831 0.6103 0.4447 1.0
C C40 8 0.0859 0.7323 0.7627 1.0
C C41 8 0.0959 0.5284 0.3042 1.0
C C42 8 0.0978 0.2419 0.4648 1.0
C C43 8 0.1036 0.6257 0.3478 1.0
C C44 8 0.1149 0.7141 0.2906 1.0
C C45 8 0.1201 0.5540 0.4646 1.0
C C46 8 0.1313 0.1434 0.4549 1.0
C C47 8 0.1419 0.6472 0.7071 1.0
C C48 8 0.1604 0.1962 0.4991 1.0
C C49 8 0.1621 0.6985 0.7334 1.0
C C50 8 0.1803 0.1752 0.9703 1.0
C C51 8 0.1824 0.5476 0.9664 1.0
C C52 8 0.1944 0.5289 0.0529 1.0
C C53 8 0.2089 0.1075 0.0932 1.0
C C54 8 0.2198 0.1253 0.0030 1.0
C C55 8 0.2248 0.5950 0.9415 1.0
C C56 8 0.2480 0.5572 0.1138 1.0
N N57 8 0.0605 0.6789 0.3291 1.0
N N58 8 0.1241 0.2083 0.0124 1.0
Cl Cl59 8 0.1125 0.5115 0.8890 1.0
Cl Cl60 8 0.2364 0.6039 0.6747 1.0
O O61 8 0.0891 0.2433 0.7134 1.0
O O62 8 0.1644 0.1340 0.1565 1.0
]
|
[0.232,0.178,0.259,0.257,0.154,0.401,0.31,0.403,0.399,0.079,0.3,0.406,0.27,0.303,0.201,0.206,0.164,0.503,0.302,0.265,1.0,0.991,0.934,0.76,0.756,0.668,0.545,0.532,0.53,0.521,0.49,0.478,0.473,0.428,0.375,0.375,0.364,0.357,0.352,0.35]
|
COD
|
2012970
|
C22H18N2
|
data_[H36C44N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5768]
_cell_length_b [9.8285]
_cell_length_c [10.7315]
_cell_angle_alpha [96.2880]
_cell_angle_beta [92.0420]
_cell_angle_gamma [106.3380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C11N]
_chemical_formula_sum '[H36 C44 N4]'
_cell_volume [860.7855]
_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 0.0084 0.0163 0.2096 1.0
H H1 2 0.0200 0.3455 0.9622 1.0
H H2 2 0.0295 0.7739 0.8415 1.0
H H3 2 0.0749 0.6875 0.4092 1.0
H H4 2 0.1076 0.3409 0.7613 1.0
H H5 2 0.1268 0.0915 0.6324 1.0
H H6 2 0.1503 0.2807 0.4904 0.37
H H7 2 0.1572 0.2694 0.4274 0.63
H H8 2 0.2049 0.3889 0.5430 0.63
H H9 2 0.2053 0.6701 0.7324 1.0
H H10 2 0.2230 0.3593 0.3769 0.37
H H11 2 0.2452 0.4438 0.5121 0.37
H H12 2 0.2511 0.6817 0.0088 1.0
H H13 2 0.2564 0.4254 0.4091 0.63
H H14 2 0.2921 0.1691 0.9272 1.0
H H15 2 0.3052 0.9942 0.5252 1.0
H H16 2 0.3076 0.9825 0.0337 1.0
H H17 2 0.3637 0.3987 0.0293 1.0
H H18 2 0.3880 0.0230 0.2471 1.0
H H19 2 0.4355 0.7132 0.1783 1.0
H H20 2 0.4539 0.4429 0.2404 1.0
C C21 2 0.0017 0.6695 0.2264 1.0
C C22 2 0.0538 0.6671 0.1066 1.0
C C23 2 0.0624 0.9429 0.7467 1.0
C C24 2 0.0850 0.8178 0.7770 1.0
C C25 2 0.1117 0.6873 0.3287 1.0
C C26 2 0.1431 0.0069 0.6533 1.0
C C27 2 0.1910 0.7555 0.7118 1.0
C C28 2 0.2156 0.6834 0.0897 1.0
C C29 2 0.2394 0.3535 0.4649 1.0
C C30 2 0.2495 0.9480 0.5885 1.0
C C31 2 0.2746 0.8211 0.6165 1.0
C C32 2 0.2758 0.7049 0.3133 1.0
C C33 2 0.3262 0.7022 0.1914 1.0
C C34 2 0.3268 0.1863 0.0121 1.0
C C35 2 0.3350 0.0748 0.0759 1.0
C C36 2 0.3698 0.3235 0.0730 1.0
C C37 2 0.3839 0.0987 0.2034 1.0
C C38 2 0.3887 0.7598 0.5455 1.0
C C39 2 0.3942 0.3175 0.4887 1.0
C C40 2 0.3943 0.7176 0.4197 1.0
C C41 2 0.4221 0.3499 0.1995 1.0
C C42 2 0.4264 0.2369 0.2641 1.0
N N43 2 0.4689 0.3291 0.5999 1.0
N N44 2 0.4752 0.2642 0.3960 1.0
]
|
[0.211,0.228,0.193,0.318,0.219,0.233,0.276,0.252,0.233,0.298,0.264,0.25,0.275,0.309,0.369,0.377,0.146,0.223,0.294,0.5,1.0,0.733,0.725,0.703,0.623,0.518,0.416,0.369,0.365,0.362,0.323,0.267,0.249,0.246,0.243,0.243,0.233,0.222,0.215,0.211]
|
COD
|
2213134
|
C15H20ClN3O3S
|
data_[H80C60S4N12Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7370]
_cell_length_b [9.3550]
_cell_length_c [15.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C15SN3ClO3]
_chemical_formula_sum '[H80 C60 S4 N12 Cl4 O12]'
_cell_volume [1767.2661]
_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 0.0445 0.2463 0.8934 1.0
H H1 4 0.1320 0.1038 0.2169 1.0
H H2 4 0.1648 0.6427 0.4421 1.0
H H3 4 0.2115 0.5528 0.1896 1.0
H H4 4 0.2242 0.0618 0.5533 1.0
H H5 4 0.2266 0.0895 0.1183 1.0
H H6 4 0.2284 0.1341 0.4039 1.0
H H7 4 0.3009 0.7276 0.7458 1.0
H H8 4 0.3123 0.2469 0.9586 1.0
H H9 4 0.3174 0.0300 0.7548 1.0
H H10 4 0.3200 0.2190 0.3170 1.0
H H11 4 0.3245 0.6460 0.1149 1.0
H H12 4 0.3273 0.1535 0.6142 1.0
H H13 4 0.3470 0.5363 0.9844 1.0
H H14 4 0.3627 0.0623 0.3444 1.0
H H15 4 0.4047 0.5801 0.4321 1.0
H H16 4 0.4082 0.6903 0.3105 1.0
H H17 4 0.4255 0.5528 0.1771 1.0
H H18 4 0.4360 0.0793 0.5365 1.0
H H19 4 0.4384 0.1921 0.3937 1.0
C C20 4 0.0110 0.6800 0.6093 1.0
C C21 4 0.0382 0.5720 0.6712 1.0
C C22 4 0.0676 0.6890 0.5508 1.0
C C23 4 0.1167 0.0296 0.1754 1.0
C C24 4 0.1519 0.5907 0.5553 1.0
C C25 4 0.1734 0.0203 0.1166 1.0
C C26 4 0.2737 0.6751 0.3503 1.0
C C27 4 0.2933 0.5560 0.2187 1.0
C C28 4 0.3061 0.0639 0.5817 1.0
C C29 4 0.3079 0.1571 0.4345 1.0
C C30 4 0.3125 0.5743 0.5037 1.0
C C31 4 0.3265 0.6858 0.2809 1.0
C C32 4 0.3438 0.5564 0.1477 1.0
C C33 4 0.3555 0.0601 0.5085 1.0
C C34 4 0.3621 0.1577 0.3663 1.0
S S35 4 0.4116 0.5074 0.5944 1.0
N N36 4 0.0185 0.0660 0.7639 1.0
N N37 4 0.2059 0.6070 0.4934 1.0
N N38 4 0.3387 0.6066 0.4289 1.0
Cl Cl39 4 0.0329 0.6763 0.9712 1.0
O O40 4 0.0189 0.0138 0.3003 1.0
O O41 4 0.1008 0.1423 0.7780 1.0
O O42 4 0.1788 0.7184 0.3372 1.0
]
|
[0.271,0.318,0.227,0.685,0.293,0.342,0.287,0.279,0.328,0.469,0.105,0.167,0.5,0.266,0.58,0.446,0.345,0.368,0.134,0.418,1.0,0.862,0.808,0.526,0.48,0.361,0.359,0.341,0.325,0.293,0.27,0.245,0.236,0.217,0.2,0.178,0.17,0.159,0.159,0.156]
|
COD
|
2229234
|
C18H27I3N2
|
data_[H107.28C71.76I12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [11.6862]
_cell_length_b [11.6862]
_cell_length_c [17.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [H107.28C71.76I12N8]
_chemical_formula_sum '[H107.28 C71.76 I12 N8]'
_cell_volume [2344.3820]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0026 0.8927 0.3336 0.33
H H1 8 0.0047 0.1239 0.4341 0.33
H H2 8 0.0082 0.6725 0.4614 0.33
H H3 8 0.0106 0.6653 0.3041 0.33
H H4 8 0.0153 0.8947 0.3896 0.33
H H5 8 0.0173 0.8270 0.2993 0.33
H H6 8 0.0179 0.1533 0.4718 0.33
H H7 8 0.0180 0.8859 0.4242 0.33
H H8 8 0.0220 0.5300 0.6310 0.5
H H9 8 0.0239 0.6931 0.2966 0.33
H H10 8 0.0288 0.3949 0.4473 0.33
H H11 8 0.0341 0.4084 0.4156 0.33
H H12 8 0.0360 0.3142 0.0669 1.0
H H13 8 0.0390 0.3952 0.3276 0.33
H H14 8 0.0479 0.2910 0.2704 0.33
H H15 8 0.0483 0.2267 0.2677 0.33
H H16 8 0.0501 0.8555 0.6860 1.0
H H17 8 0.0507 0.7553 0.4469 0.33
H H18 8 0.0512 0.3125 0.6876 1.0
H H19 8 0.0606 0.2109 0.4923 0.33
H H20 8 0.0757 0.7847 0.4218 0.33
H H21 8 0.0819 0.2434 0.2608 0.33
H H22 8 0.0859 0.8021 0.3699 0.33
H H23 8 0.0861 0.6364 0.8567 0.33
H H24 8 0.0898 0.6568 0.9220 0.33
H H25 8 0.0946 0.2599 0.4979 0.33
H H26 8 0.1162 0.3773 0.4563 0.33
H H27 8 0.1184 0.6588 0.9440 0.33
H H28 8 0.1197 0.3382 0.2825 0.33
H H29 8 0.1260 0.3298 0.4921 0.33
H H30 8 0.1478 0.6593 0.7996 0.33
H H31 8 0.1998 0.2086 0.0607 1.0
C C32 8 0.0050 0.8265 0.4199 0.33
C C33 8 0.0150 0.8422 0.3769 0.33
C C34 8 0.0187 0.6905 0.6619 1.0
C C35 8 0.0200 0.2030 0.4439 0.33
C C36 8 0.0264 0.2424 0.3020 0.33
C C37 8 0.0589 0.2909 0.3018 0.33
C C38 8 0.0710 0.3090 0.4557 0.33
C C39 8 0.0791 0.7914 0.6605 1.0
C C40 8 0.0832 0.3291 0.3137 0.33
C C41 8 0.0887 0.2489 0.3819 1.0
C C42 8 0.1014 0.3571 0.4421 0.33
C C43 8 0.1018 0.3419 0.0907 1.0
C C44 8 0.1060 0.3750 0.4013 0.33
C C45 8 0.1829 0.7985 0.6215 1.0
C C46 8 0.1999 0.2783 0.0868 1.0
I I47 8 0.1565 0.1937 0.8614 1.0
I I48 4 0.0000 0.0000 0.1350 1.0
N N49 8 0.0586 0.5973 0.6270 1.0
]
|
[0.23,0.361,0.221,0.431,0.436,0.352,0.311,0.498,0.467,0.518,0.37,0.333,0.192,0.221,0.515,0.449,0.381,0.556,0.397,0.246,1.0,0.308,0.307,0.227,0.226,0.2,0.17,0.166,0.149,0.125,0.114,0.114,0.108,0.106,0.1,0.098,0.096,0.096,0.095,0.095]
|
COD
|
2108386
|
C30H34N4O6
|
data_[H136C120N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [22.9673]
_cell_length_b [8.8676]
_cell_length_c [16.7749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H17C15N2O3]
_chemical_formula_sum '[H136 C120 N16 O24]'
_cell_volume [2999.2201]
_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 0.0052 0.4110 0.2575 1.0
H H1 4 0.0092 0.6148 0.1745 1.0
H H2 4 0.0100 0.8310 0.9150 1.0
H H3 4 0.0105 0.5945 0.6270 1.0
H H4 4 0.0221 0.3411 0.5952 1.0
H H5 4 0.0230 0.1220 0.4440 1.0
H H6 4 0.0488 0.1927 0.8150 1.0
H H7 4 0.0529 0.8100 0.3993 1.0
H H8 4 0.0622 0.8876 0.7942 1.0
H H9 4 0.0649 0.8680 0.0240 1.0
H H10 4 0.0679 0.6323 0.0679 1.0
H H11 4 0.0753 0.0464 0.3209 1.0
H H12 4 0.0765 0.2140 0.4550 1.0
H H13 4 0.0791 0.1610 0.5380 1.0
H H14 4 0.0805 0.7820 0.9570 1.0
H H15 4 0.0904 0.3773 0.0546 1.0
H H16 4 0.0935 0.1728 0.9705 1.0
H H17 4 0.1380 0.4049 0.5935 1.0
H H18 4 0.1495 0.3860 0.7625 1.0
H H19 4 0.1575 0.8214 0.5196 1.0
H H20 4 0.1692 0.2261 0.1967 1.0
H H21 4 0.1741 0.6897 0.3372 1.0
H H22 4 0.1791 0.5490 0.7879 1.0
H H23 4 0.1798 0.4427 0.8630 1.0
H H24 4 0.1868 0.3980 0.4268 1.0
H H25 4 0.2005 0.8558 0.3576 1.0
H H26 4 0.2012 0.6186 0.6158 1.0
H H27 4 0.2131 0.3626 0.0744 1.0
H H28 4 0.2153 0.4031 0.3130 1.0
H H29 4 0.2199 0.9583 0.1312 1.0
H H30 4 0.2288 0.9825 0.7861 1.0
H H31 4 0.2303 0.7557 0.9919 1.0
H H32 4 0.2472 0.7930 0.1447 1.0
H H33 4 0.2494 0.2205 0.6095 1.0
C C34 4 0.0118 0.5263 0.8551 1.0
C C35 4 0.0145 0.4044 0.8054 1.0
C C36 4 0.0148 0.3387 0.4670 1.0
C C37 4 0.0319 0.5991 0.4225 1.0
C C38 4 0.0351 0.6472 0.0040 1.0
C C39 4 0.0404 0.5172 0.9491 1.0
C C40 4 0.0460 0.2732 0.8485 1.0
C C41 4 0.0572 0.4772 0.4809 1.0
C C42 4 0.0700 0.7277 0.4381 1.0
C C43 4 0.0711 0.3848 0.9917 1.0
C C44 4 0.0734 0.2622 0.9413 1.0
C C45 4 0.0841 0.9997 0.1721 1.0
C C46 4 0.0975 0.0266 0.6850 1.0
C C47 4 0.1035 0.1194 0.3186 1.0
C C48 4 0.1082 0.8822 0.8204 1.0
C C49 4 0.1170 0.1156 0.2462 1.0
C C50 4 0.1207 0.4859 0.5537 1.0
C C51 4 0.1323 0.7345 0.5097 1.0
C C52 4 0.1379 0.9471 0.7742 1.0
C C53 4 0.1583 0.6138 0.5675 1.0
C C54 4 0.1591 0.2241 0.2441 1.0
C C55 4 0.1693 0.3255 0.3812 1.0
C C56 4 0.1837 0.4466 0.8086 1.0
C C57 4 0.1862 0.3301 0.3129 1.0
C C58 4 0.2064 0.9399 0.8143 1.0
C C59 4 0.2065 0.8055 0.9368 1.0
C C60 4 0.2089 0.7562 0.3430 1.0
C C61 4 0.2110 0.7601 0.2574 1.0
C C62 4 0.2409 0.8682 0.8971 1.0
C C63 4 0.2460 0.3910 0.8265 1.0
N N64 4 0.0492 0.7941 0.9728 1.0
N N65 4 0.0529 0.1970 0.4787 1.0
N N66 4 0.1287 0.2213 0.3849 1.0
N N67 4 0.1411 0.8121 0.9005 1.0
O O68 4 0.0359 0.0224 0.6527 1.0
O O69 4 0.0486 0.9041 0.1829 1.0
O O70 4 0.0949 0.0086 0.1057 1.0
O O71 4 0.1282 0.0937 0.6506 1.0
O O72 4 0.1845 0.6719 0.1952 1.0
O O73 4 0.2471 0.8768 0.2538 1.0
]
|
[0.363,0.377,0.235,0.297,0.631,0.785,0.195,0.367,0.936,0.451,0.316,0.273,0.376,0.403,0.377,0.694,0.735,0.613,0.532,0.513,1.0,0.98,0.745,0.729,0.725,0.72,0.639,0.628,0.623,0.62,0.608,0.603,0.601,0.565,0.554,0.544,0.541,0.534,0.522,0.5]
|
COD
|
2017397
|
C10H9ClFe
|
data_[Fe8H72C80Cl8]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5068]
_cell_length_b [11.3030]
_cell_length_c [20.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH9C10Cl]
_chemical_formula_sum '[Fe8 H72 C80 Cl8]'
_cell_volume [1734.6599]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0131 0.7226 0.8163 1.0
Fe Fe1 4 0.4847 0.2144 0.4306 1.0
H H2 4 0.0072 0.6598 0.6853 0.5
H H3 4 0.0107 0.0534 0.5849 0.5
H H4 4 0.0147 0.7245 0.4466 0.5
H H5 4 0.0290 0.1092 0.5654 0.5
H H6 4 0.0343 0.6177 0.2158 0.5
H H7 4 0.0529 0.1183 0.8031 0.5
H H8 4 0.0594 0.6686 0.4366 0.5
H H9 4 0.0646 0.6655 0.1975 0.5
H H10 4 0.1048 0.0503 0.2119 0.5
H H11 4 0.1323 0.1617 0.4094 1.0
H H12 4 0.1558 0.5059 0.8437 0.5
H H13 4 0.1648 0.6568 0.0460 1.0
H H14 4 0.1840 0.0755 0.1885 0.5
H H15 4 0.2116 0.1230 0.9385 1.0
H H16 4 0.2117 0.5127 0.8205 0.5
H H17 4 0.2279 0.0646 0.7377 0.5
H H18 4 0.2948 0.0999 0.7129 0.5
H H19 4 0.3158 0.0217 0.4851 1.0
H H20 4 0.3270 0.1952 0.1565 0.5
H H21 4 0.3460 0.2282 0.6598 0.5
H H22 4 0.3529 0.5152 0.1199 1.0
H H23 4 0.3584 0.6642 0.7894 0.5
H H24 4 0.3746 0.7095 0.7934 0.5
H H25 4 0.4478 0.1266 0.0324 1.0
H H26 4 0.4565 0.1454 0.3020 1.0
H H27 4 0.4746 0.6348 0.6745 1.0
H H28 4 0.4882 0.6537 0.9399 1.0
C C29 4 0.0293 0.1986 0.2730 0.5
C C30 4 0.0464 0.1767 0.2630 0.5
C C31 4 0.0614 0.6479 0.9058 0.5
C C32 4 0.0624 0.2018 0.7800 0.5
C C33 4 0.0718 0.6125 0.8949 0.5
C C34 4 0.0836 0.7345 0.9114 0.5
C C35 4 0.0933 0.1830 0.7733 0.5
C C36 4 0.1103 0.7305 0.4070 0.5
C C37 4 0.1225 0.1354 0.2235 0.5
C C38 4 0.1616 0.5915 0.8557 0.5
C C39 4 0.1652 0.1537 0.2103 0.5
C C40 4 0.1911 0.1497 0.7379 0.5
C C41 4 0.1942 0.5900 0.8433 0.5
C C42 4 0.2133 0.7126 0.3700 0.5
C C43 4 0.2187 0.1872 0.4439 1.0
C C44 4 0.2260 0.1729 0.7239 0.5
C C45 4 0.2408 0.7118 0.3577 0.5
C C46 4 0.2440 0.2148 0.1932 0.5
C C47 4 0.2503 0.6810 0.0810 1.0
C C48 4 0.2547 0.2390 0.6948 0.5
C C49 4 0.2616 0.1954 0.9598 1.0
C C50 4 0.2726 0.6782 0.8259 0.5
C C51 4 0.2817 0.6982 0.8279 0.5
C C52 4 0.2924 0.7024 0.5996 1.0
C C53 4 0.3196 0.1102 0.4852 1.0
C C54 4 0.3527 0.6036 0.1217 1.0
C C55 4 0.3917 0.1971 0.0112 1.0
C C56 4 0.4212 0.7047 0.6518 1.0
C C57 4 0.4260 0.1827 0.5263 1.0
C C58 4 0.4567 0.6755 0.1648 1.0
Cl Cl59 4 0.1979 0.5745 0.5683 1.0
Cl Cl60 4 0.2925 0.5710 0.3687 0.5
Cl Cl61 4 0.3356 0.5760 0.3445 0.5
]
|
[0.174,0.212,0.184,0.162,0.163,0.249,0.25,0.39,0.499,0.317,0.584,0.539,0.584,0.499,0.68,0.239,0.567,0.519,0.605,0.519,1.0,0.683,0.346,0.339,0.317,0.316,0.286,0.281,0.269,0.261,0.26,0.246,0.226,0.221,0.215,0.21,0.208,0.207,0.202,0.202]
|
COD
|
2218701
|
C12H10N6
|
data_[H40C48N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [11.2862]
_cell_length_b [14.4810]
_cell_length_c [6.8864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H5(C2N)3]
_chemical_formula_sum '[H40 C48 N24]'
_cell_volume [1125.4820]
_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 0.0172 0.0671 0.2029 1.0
H H1 8 0.0769 0.7351 0.8500 1.0
H H2 8 0.1429 0.0214 0.7176 1.0
H H3 8 0.2286 0.6397 0.7630 1.0
H H4 8 0.2292 0.1069 0.0970 1.0
C C5 8 0.0297 0.0051 0.2314 1.0
C C6 8 0.0532 0.1396 0.6762 1.0
C C7 8 0.0616 0.6737 0.8189 1.0
C C8 8 0.0678 0.0478 0.7202 1.0
C C9 8 0.1525 0.6153 0.7673 1.0
C C10 8 0.1531 0.2008 0.6238 1.0
N N11 8 0.1371 0.2122 0.1283 1.0
N N12 8 0.1393 0.5263 0.7230 1.0
N N13 8 0.2391 0.1621 0.0671 1.0
]
|
[0.161,0.197,0.812,0.236,0.537,0.221,0.319,0.325,0.338,0.3,0.308,0.591,0.702,0.635,0.216,0.765,0.757,0.608,0.87,0.827,1.0,0.466,0.451,0.448,0.441,0.35,0.29,0.194,0.16,0.134,0.122,0.104,0.094,0.089,0.076,0.074,0.073,0.073,0.072,0.065]
|
COD
|
2215003
|
C4H6O3
|
data_[H24C16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0310]
_cell_length_b [4.7250]
_cell_length_c [12.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4O3]
_chemical_formula_sum '[H24 C16 O12]'
_cell_volume [461.0814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0058 0.6351 0.7474 1.0
H H1 4 0.1030 0.0399 0.6071 1.0
H H2 4 0.1540 0.5943 0.5321 1.0
H H3 4 0.3021 0.0615 0.7069 1.0
H H4 4 0.3531 0.6159 0.6319 1.0
H H5 4 0.3673 0.1028 0.4773 1.0
C C6 4 0.1918 0.6673 0.7197 1.0
C C7 4 0.2062 0.5619 0.1597 1.0
C C8 4 0.2377 0.6628 0.6132 1.0
C C9 4 0.3252 0.5964 0.8435 1.0
O O10 4 0.0346 0.5671 0.6954 1.0
O O11 4 0.2852 0.0745 0.4091 1.0
O O12 4 0.4653 0.6966 0.8769 1.0
]
|
[0.324,0.426,0.463,0.368,0.546,0.269,0.904,0.239,0.395,0.182,0.494,0.275,0.924,0.746,0.494,0.278,0.423,0.61,0.769,0.517,1.0,0.875,0.873,0.8,0.732,0.725,0.559,0.548,0.481,0.476,0.433,0.417,0.358,0.348,0.344,0.33,0.322,0.254,0.219,0.217]
|
COD
|
2200854
|
C14H16N2O6S2
|
data_[H32C28S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4152]
_cell_length_b [5.3266]
_cell_length_c [13.8046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7SNO3]
_chemical_formula_sum '[H32 C28 S4 N4 O12]'
_cell_volume [830.4939]
_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
[
H H0 4 0.0118 0.7239 0.4563 1.0
H H1 4 0.0243 0.0267 0.6147 1.0
H H2 4 0.1211 0.1725 0.5876 1.0
H H3 4 0.1709 0.0140 0.8108 1.0
H H4 4 0.2386 0.2460 0.3784 1.0
H H5 4 0.2653 0.1600 0.7804 1.0
H H6 4 0.2720 0.5990 0.6475 1.0
H H7 4 0.4153 0.6438 0.8886 1.0
C C8 4 0.0516 0.1923 0.6035 1.0
C C9 4 0.2039 0.1790 0.8072 1.0
C C10 4 0.3187 0.7400 0.5400 1.0
C C11 4 0.4000 0.1032 0.1470 1.0
C C12 4 0.4128 0.6363 0.5104 1.0
C C13 4 0.4489 0.7149 0.4329 1.0
C C14 4 0.4619 0.0711 0.0750 1.0
S S15 4 0.0901 0.1241 0.2203 1.0
N N16 4 0.3159 0.5871 0.6195 1.0
O O17 4 0.1490 0.6105 0.7035 1.0
O O18 4 0.2543 0.5812 0.0015 1.0
O O19 4 0.4164 0.2392 0.7147 1.0
]
|
[0.243,0.806,0.596,0.664,0.431,0.475,0.232,0.28,0.284,0.28,0.683,0.771,0.691,0.772,0.579,0.62,0.59,0.436,0.591,0.909,1.0,0.846,0.783,0.622,0.49,0.421,0.379,0.303,0.247,0.225,0.219,0.217,0.196,0.193,0.184,0.18,0.16,0.153,0.148,0.142]
|
COD
|
2204252
|
C22H24BrP
|
data_[P4H96C88Br4]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3309]
_cell_length_b [9.8033]
_cell_length_c [17.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH24C22Br]
_chemical_formula_sum '[P4 H96 C88 Br4]'
_cell_volume [1886.0799]
_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 0.2315 0.1706 0.4680 1.0
H H1 4 0.0029 0.2358 0.9946 1.0
H H2 4 0.0430 0.6038 0.4070 1.0
H H3 4 0.0512 0.1783 0.8563 1.0
H H4 4 0.0679 0.1317 0.6990 1.0
H H5 4 0.1082 0.5812 0.9042 1.0
H H6 4 0.1157 0.0222 0.1984 1.0
H H7 4 0.1228 0.7293 0.7467 1.0
H H8 4 0.1796 0.5587 0.0442 1.0
H H9 4 0.1809 0.5431 0.2743 1.0
H H10 4 0.2450 0.7359 0.9733 1.0
H H11 4 0.2488 0.7120 0.5596 1.0
H H12 4 0.2946 0.6219 0.1723 1.0
H H13 4 0.2993 0.0414 0.9847 1.0
H H14 4 0.3186 0.0784 0.2084 1.0
H H15 4 0.3212 0.0348 0.6577 1.0
H H16 4 0.3367 0.5274 0.9607 1.0
H H17 4 0.3520 0.1419 0.3494 1.0
H H18 4 0.3664 0.2176 0.1141 1.0
H H19 4 0.3736 0.7456 0.0404 1.0
H H20 4 0.4011 0.6038 0.4196 1.0
H H21 4 0.4038 0.0545 0.5389 1.0
H H22 4 0.4199 0.5797 0.1537 1.0
H H23 4 0.4537 0.2102 0.7844 1.0
H H24 4 0.4731 0.5205 0.3177 1.0
C C25 4 0.0270 0.2294 0.3452 1.0
C C26 4 0.0401 0.1253 0.0964 1.0
C C27 4 0.0431 0.0396 0.6877 1.0
C C28 4 0.0611 0.5097 0.8739 1.0
C C29 4 0.0673 0.2046 0.0382 1.0
C C30 4 0.0758 0.6995 0.2159 1.0
C C31 4 0.0959 0.1255 0.3907 1.0
C C32 4 0.1102 0.5642 0.2321 1.0
C C33 4 0.1341 0.0778 0.1594 1.0
C C34 4 0.1883 0.2378 0.0440 1.0
C C35 4 0.2545 0.1114 0.1651 1.0
C C36 4 0.2696 0.5774 0.0546 1.0
C C37 4 0.2834 0.1927 0.1089 1.0
C C38 4 0.2857 0.7251 0.0297 1.0
C C39 4 0.3164 0.2140 0.9238 1.0
C C40 4 0.3226 0.0231 0.5057 1.0
C C41 4 0.3306 0.0759 0.9441 1.0
C C42 4 0.3319 0.5594 0.1424 1.0
C C43 4 0.3618 0.2355 0.3637 1.0
C C44 4 0.3903 0.5103 0.4052 1.0
C C45 4 0.4215 0.1765 0.8249 1.0
C C46 4 0.4340 0.0396 0.8452 1.0
Br Br47 4 0.3768 0.6475 0.8285 1.0
]
|
[0.232,0.303,0.309,0.304,0.298,0.469,0.229,0.351,0.385,0.424,0.312,0.66,0.325,0.44,0.325,0.504,0.556,0.521,0.351,0.597,1.0,0.49,0.38,0.326,0.316,0.305,0.299,0.291,0.29,0.289,0.282,0.276,0.262,0.251,0.24,0.238,0.229,0.216,0.211,0.201]
|
COD
|
2237560
|
C18H23NO3
|
data_[H92C72N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1932]
_cell_length_b [9.8139]
_cell_length_c [19.7719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C18NO3]
_chemical_formula_sum '[H92 C72 N4 O12]'
_cell_volume [1596.3758]
_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 0.0083 0.1212 0.9812 1.0
H H1 4 0.0456 0.1642 0.3845 1.0
H H2 4 0.0605 0.0496 0.4425 1.0
H H3 4 0.0978 0.0795 0.7497 1.0
H H4 4 0.1418 0.6240 0.7454 1.0
H H5 4 0.1796 0.7303 0.3933 1.0
H H6 4 0.2088 0.5107 0.8757 1.0
H H7 4 0.2214 0.1194 0.9341 1.0
H H8 4 0.2735 0.5232 0.6233 1.0
H H9 4 0.2880 0.2034 0.3544 1.0
H H10 4 0.3099 0.6058 0.2678 1.0
H H11 4 0.3254 0.0003 0.4625 1.0
H H12 4 0.3389 0.1093 0.0208 1.0
H H13 4 0.3431 0.5786 0.7062 1.0
H H14 4 0.3600 0.7274 0.0984 1.0
H H15 4 0.3613 0.1044 0.5770 1.0
H H16 4 0.3614 0.0761 0.1918 1.0
H H17 4 0.3648 0.6966 0.3403 1.0
H H18 4 0.3676 0.6093 0.1533 1.0
H H19 4 0.4029 0.5401 0.3481 1.0
H H20 4 0.4841 0.1693 0.9522 1.0
H H21 4 0.4935 0.2185 0.3206 1.0
H H22 4 0.4982 0.7170 0.9887 1.0
C C23 4 0.0321 0.1341 0.1327 1.0
C C24 4 0.0548 0.2068 0.0075 1.0
C C25 4 0.0666 0.0253 0.7796 1.0
C C26 4 0.0781 0.5514 0.7177 1.0
C C27 4 0.0826 0.2246 0.0863 1.0
C C28 4 0.1142 0.6591 0.3648 1.0
C C29 4 0.1204 0.1192 0.4306 1.0
C C30 4 0.1319 0.0273 0.1748 1.0
C C31 4 0.1658 0.5809 0.3208 1.0
C C32 4 0.1874 0.2235 0.4949 1.0
C C33 4 0.2321 0.1850 0.6222 1.0
C C34 4 0.2560 0.0521 0.4179 1.0
C C35 4 0.2908 0.1718 0.9785 1.0
C C36 4 0.2920 0.5023 0.6740 1.0
C C37 4 0.3253 0.6083 0.3191 1.0
C C38 4 0.3572 0.1565 0.4017 1.0
C C39 4 0.4256 0.2387 0.9651 1.0
C C40 4 0.4309 0.6665 0.1372 1.0
N N41 4 0.2806 0.1575 0.5686 1.0
O O42 4 0.0454 0.7009 0.9749 1.0
O O43 4 0.2950 0.1451 0.6876 1.0
O O44 4 0.4822 0.0840 0.3920 1.0
]
|
[0.221,0.23,0.297,0.156,0.298,0.266,0.319,0.34,0.235,0.346,0.195,0.514,0.253,0.262,0.61,0.517,0.378,0.301,0.255,0.448,1.0,0.806,0.671,0.553,0.468,0.426,0.334,0.325,0.306,0.305,0.293,0.293,0.29,0.271,0.258,0.238,0.21,0.203,0.195,0.189]
|
COD
|
2206305
|
C15H14ClF3N2O2
|
data_[H56C60N8Cl4O8F12]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [7.2700]
_cell_length_b [11.9270]
_cell_length_c [18.5280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15N2ClO2F3]
_chemical_formula_sum '[H56 C60 N8 Cl4 O8 F12]'
_cell_volume [1589.9644]
_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 0.0670 0.0491 0.1487 1.0
H H1 4 0.0948 0.2005 0.9590 1.0
H H2 4 0.1796 0.7074 0.0323 1.0
H H3 4 0.2045 0.6442 0.3412 1.0
H H4 4 0.2421 0.2138 0.8384 1.0
H H5 4 0.2633 0.0705 0.5582 1.0
H H6 4 0.2706 0.7000 0.6608 1.0
H H7 4 0.2734 0.6877 0.7452 1.0
H H8 4 0.3362 0.1358 0.2574 1.0
H H9 4 0.3396 0.5881 0.7000 1.0
H H10 4 0.3693 0.1084 0.8562 1.0
H H11 4 0.4314 0.2251 0.8903 1.0
H H12 4 0.4736 0.6448 0.2727 1.0
H H13 4 0.4768 0.6221 0.1896 1.0
C C14 4 0.0065 0.0175 0.3551 1.0
C C15 4 0.0178 0.0993 0.1126 1.0
C C16 4 0.0341 0.1891 0.9993 1.0
C C17 4 0.1063 0.1177 0.0531 1.0
C C18 4 0.1292 0.7443 0.4953 1.0
C C19 4 0.1447 0.6557 0.3817 1.0
C C20 4 0.1576 0.0558 0.6574 1.0
C C21 4 0.2191 0.7288 0.4353 1.0
C C22 4 0.2725 0.0884 0.6075 1.0
C C23 4 0.3361 0.6682 0.7047 1.0
C C24 4 0.3682 0.1879 0.8479 1.0
C C25 4 0.3913 0.7068 0.9332 1.0
C C26 4 0.4014 0.1526 0.6482 1.0
C C27 4 0.4628 0.1607 0.2681 1.0
C C28 4 0.4668 0.2139 0.7824 1.0
N N29 4 0.2108 0.0946 0.7236 1.0
N N30 4 0.3641 0.1556 0.7175 1.0
Cl Cl31 4 0.3137 0.0497 0.0464 1.0
O O32 4 0.4466 0.7120 0.8659 1.0
O O33 4 0.4737 0.6557 0.9823 1.0
F F34 4 0.0030 0.6079 0.1014 0.1
F F35 4 0.0160 0.0670 0.2883 0.1
F F36 4 0.0210 0.6281 0.1526 0.4
F F37 4 0.0225 0.6111 0.1838 0.5
F F38 4 0.0507 0.0493 0.4253 0.5
F F39 4 0.0909 0.0054 0.4247 0.4
F F40 4 0.1278 0.5106 0.8118 0.4
F F41 4 0.1603 0.5274 0.8382 0.5
F F42 4 0.1790 0.5250 0.8736 0.1
]
|
[0.293,0.281,0.249,0.284,0.215,0.181,0.319,0.226,0.213,0.23,0.334,0.135,0.32,0.537,0.528,0.216,0.395,0.161,0.485,0.513,1.0,0.68,0.632,0.624,0.616,0.612,0.549,0.416,0.394,0.391,0.343,0.323,0.312,0.297,0.227,0.224,0.218,0.203,0.182,0.171]
|
COD
|
2312726
|
Ni3O8V2
|
data_[V8Ni12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9338]
_cell_length_b [11.3832]
_cell_length_c [8.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [V2Ni3O8]
_chemical_formula_sum '[V8 Ni12 O32]'
_cell_volume [556.4558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0000 0.1243 0.6202 1.0
Ni Ni1 8 0.2500 0.1313 0.2500 1.0
Ni Ni2 4 0.0000 0.0000 0.0000 1.0
O O3 16 0.2329 0.1219 0.4999 1.0
O O4 8 0.0000 0.0007 0.2433 1.0
O O5 8 0.0000 0.2470 0.7273 1.0
]
|
[0.949,0.667,0.765,0.705,0.983,0.333,0.482,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.954,0.954,0.954,0.954,0.921,0.921,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2232567
|
C11H22INO2
|
data_[H44C22I2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.1860]
_cell_length_b [10.8298]
_cell_length_c [8.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H22C11INO2]
_chemical_formula_sum '[H44 C22 I2 N2 O4]'
_cell_volume [681.3933]
_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 0.0086 0.7854 0.5087 1.0
H H1 2 0.0133 0.1641 0.7321 1.0
H H2 2 0.0595 0.4751 0.3055 1.0
H H3 2 0.1006 0.6978 0.7897 1.0
H H4 2 0.1438 0.5737 0.7147 1.0
H H5 2 0.1688 0.0662 0.4598 1.0
H H6 2 0.1735 0.8185 0.2633 1.0
H H7 2 0.2044 0.1977 0.3994 1.0
H H8 2 0.2483 0.8834 0.6397 1.0
H H9 2 0.2894 0.1220 0.7492 1.0
H H10 2 0.2912 0.6294 0.3213 1.0
H H11 2 0.2917 0.8703 0.8408 1.0
H H12 2 0.3020 0.2606 0.6998 1.0
H H13 2 0.3505 0.4744 0.5878 1.0
H H14 2 0.3697 0.0229 0.1134 1.0
H H15 2 0.3945 0.6385 0.9763 1.0
H H16 2 0.4233 0.1615 0.6611 1.0
H H17 2 0.4428 0.8757 0.7648 1.0
H H18 2 0.4507 0.2056 0.0599 1.0
H H19 2 0.4513 0.4635 0.8762 1.0
H H20 2 0.4590 0.0099 0.4012 1.0
H H21 2 0.4885 0.7133 0.5908 1.0
C C22 2 0.0098 0.6954 0.5223 1.0
C C23 2 0.0669 0.6377 0.3819 1.0
C C24 2 0.1399 0.6627 0.7008 1.0
C C25 2 0.1720 0.1536 0.4865 1.0
C C26 2 0.2522 0.6787 0.4011 1.0
C C27 2 0.3095 0.1765 0.6658 1.0
C C28 2 0.3264 0.8470 0.7446 1.0
C C29 2 0.3857 0.6645 0.5843 1.0
C C30 2 0.4455 0.5321 0.6373 1.0
C C31 2 0.4494 0.6519 0.8902 1.0
C C32 2 0.4953 0.0317 0.1635 1.0
I I33 2 0.1155 0.3826 0.0283 1.0
N N34 2 0.3209 0.7097 0.7270 1.0
O O35 2 0.0558 0.5073 0.3947 1.0
O O36 2 0.2534 0.8053 0.3552 1.0
]
|
[0.273,0.273,0.303,0.261,0.339,0.327,0.244,0.223,0.376,0.306,0.23,0.525,0.274,0.172,0.525,0.261,0.536,0.339,0.461,0.454,1.0,0.997,0.752,0.705,0.679,0.665,0.657,0.621,0.582,0.566,0.549,0.538,0.523,0.51,0.485,0.469,0.469,0.46,0.459,0.446]
|
COD
|
2225488
|
C44H46CeCo2N5O15
|
data_[Ce2Co4H92C88N10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.4445]
_cell_length_b [13.6484]
_cell_length_c [16.5051]
_cell_angle_alpha [104.1080]
_cell_angle_beta [99.9370]
_cell_angle_gamma [100.1150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeCo2H46C44(NO3)5]
_chemical_formula_sum '[Ce2 Co4 H92 C88 N10 O30]'
_cell_volume [2398.0161]
_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
[
Ce Ce0 2 0.3534 0.2377 0.7427 1.0
Co Co1 2 0.2846 0.4248 0.6015 1.0
Co Co2 2 0.2863 0.0940 0.9191 1.0
H H3 2 0.0005 0.5707 0.7827 1.0
H H4 2 0.0084 0.6647 0.5729 1.0
H H5 2 0.0190 0.6020 0.1348 1.0
H H6 2 0.0260 0.1489 0.4299 1.0
H H7 2 0.0310 0.9096 0.3599 1.0
H H8 2 0.0414 0.3224 0.8023 1.0
H H9 2 0.0454 0.4309 0.0148 1.0
H H10 2 0.0579 0.3269 0.0362 1.0
H H11 2 0.0582 0.0340 0.7618 1.0
H H12 2 0.0600 0.8450 0.0434 1.0
H H13 2 0.0700 0.3369 0.3076 1.0
H H14 2 0.0728 0.1696 0.0753 1.0
H H15 2 0.0899 0.9383 0.5717 1.0
H H16 2 0.1107 0.6756 0.4728 1.0
H H17 2 0.1230 0.8407 0.3777 1.0
H H18 2 0.1317 0.0752 0.2869 1.0
H H19 2 0.1406 0.9517 0.4400 1.0
H H20 2 0.1440 0.4785 0.7501 1.0
H H21 2 0.1747 0.4130 0.0475 1.0
H H22 2 0.1983 0.1783 0.2035 1.0
H H23 2 0.2059 0.6105 0.0019 1.0
H H24 2 0.2119 0.8612 0.1613 1.0
H H25 2 0.2171 0.6698 0.3650 1.0
H H26 2 0.2271 0.7100 0.9040 1.0
H H27 2 0.2784 0.7795 0.7437 1.0
H H28 2 0.3182 0.6278 0.0815 1.0
H H29 2 0.3207 0.2475 0.3688 1.0
H H30 2 0.3275 0.9561 0.5969 1.0
H H31 2 0.3333 0.8097 0.9341 1.0
H H32 2 0.3350 0.3045 0.1205 1.0
H H33 2 0.3362 0.3627 0.2152 1.0
H H34 2 0.3478 0.8395 0.5732 1.0
H H35 2 0.3527 0.7050 0.8794 1.0
H H36 2 0.3550 0.7474 0.6756 1.0
H H37 2 0.3563 0.5662 0.3539 1.0
H H38 2 0.3801 0.4660 0.4456 1.0
H H39 2 0.3821 0.0470 0.4903 1.0
H H40 2 0.3911 0.1662 0.3288 1.0
H H41 2 0.3927 0.0297 0.3920 1.0
H H42 2 0.4001 0.9710 0.1814 1.0
H H43 2 0.4131 0.4172 0.0458 1.0
H H44 2 0.4203 0.8204 0.7674 1.0
H H45 2 0.4293 0.0641 0.0846 1.0
H H46 2 0.4331 0.2971 0.1965 1.0
H H47 2 0.4633 0.2721 0.3948 1.0
H H48 2 0.4785 0.4824 0.9044 1.0
C C49 2 0.0064 0.8472 0.4549 1.0
C C50 2 0.0106 0.3733 0.3193 1.0
C C51 2 0.0254 0.8825 0.5413 1.0
C C52 2 0.0307 0.5715 0.7340 1.0
C C53 2 0.0317 0.9917 0.7945 1.0
C C54 2 0.0339 0.3538 0.8573 1.0
C C55 2 0.0361 0.6279 0.6099 1.0
C C56 2 0.0465 0.1292 0.1095 1.0
C C57 2 0.0688 0.9363 0.9160 1.0
C C58 2 0.0817 0.8911 0.4038 1.0
C C59 2 0.0824 0.0729 0.2350 1.0
C C60 2 0.0941 0.3802 0.0135 1.0
C C61 2 0.1003 0.3349 0.9263 1.0
C C62 2 0.1008 0.2399 0.5919 1.0
C C63 2 0.1174 0.5172 0.7145 1.0
C C64 2 0.1214 0.1339 0.1855 1.0
C C65 2 0.1254 0.5734 0.5943 1.0
C C66 2 0.1359 0.8889 0.0522 1.0
C C67 2 0.1585 0.9447 0.9949 1.0
C C68 2 0.1659 0.6332 0.4666 1.0
C C69 2 0.1793 0.2589 0.9107 1.0
C C70 2 0.1851 0.5723 0.5215 1.0
C C71 2 0.2262 0.8987 0.1225 1.0
C C72 2 0.2295 0.6301 0.4028 1.0
C C73 2 0.2859 0.6420 0.0310 1.0
C C74 2 0.3111 0.5681 0.3958 1.0
C C75 2 0.3137 0.7356 0.9230 1.0
C C76 2 0.3189 0.9857 0.7558 1.0
C C77 2 0.3253 0.5087 0.4512 1.0
C C78 2 0.3343 0.8931 0.6923 1.0
C C79 2 0.3368 0.8966 0.6128 1.0
C C80 2 0.3375 0.9640 0.1348 1.0
C C81 2 0.3482 0.8023 0.7223 1.0
C C82 2 0.3542 0.0192 0.0763 1.0
C C83 2 0.3557 0.7090 0.0000 1.0
C C84 2 0.3733 0.2413 0.5331 1.0
C C85 2 0.3838 0.1715 0.4500 1.0
C C86 2 0.3860 0.3415 0.1760 1.0
C C87 2 0.3865 0.0728 0.4434 1.0
C C88 2 0.3903 0.2184 0.3795 1.0
C C89 2 0.4425 0.5031 0.7503 1.0
C C90 2 0.4674 0.4585 0.0961 1.0
C C91 2 0.4677 0.4326 0.1698 1.0
C C92 2 0.4831 0.7609 0.0502 1.0
N N93 2 0.1065 0.9970 0.8679 1.0
N N94 2 0.1647 0.5181 0.6462 1.0
N N95 2 0.2632 0.5099 0.5130 1.0
N N96 2 0.2667 0.0107 0.0079 1.0
N N97 2 0.3877 0.7720 0.2712 1.0
O O98 2 0.1325 0.3065 0.5550 1.0
O O99 2 0.1525 0.2408 0.6657 1.0
O O100 2 0.1988 0.2097 0.9642 1.0
O O101 2 0.2171 0.2426 0.8436 1.0
O O102 2 0.2814 0.7743 0.2726 1.0
O O103 2 0.2844 0.0572 0.7296 1.0
O O104 2 0.3375 0.9852 0.8327 1.0
O O105 2 0.3564 0.2015 0.5923 1.0
O O106 2 0.3721 0.4203 0.7493 1.0
O O107 2 0.3795 0.3348 0.5371 1.0
O O108 2 0.4230 0.6880 0.2637 1.0
O O109 2 0.4353 0.5340 0.6846 1.0
O O110 2 0.4557 0.1751 0.9783 1.0
O O111 2 0.4646 0.8516 0.2759 1.0
O O112 2 0.4778 0.2619 0.8833 1.0
]
|
[0.112,0.237,0.245,0.497,0.22,0.256,0.454,0.305,0.297,0.265,0.298,0.253,0.27,0.383,0.521,0.518,0.507,0.12,0.372,0.302,1.0,0.723,0.673,0.406,0.405,0.388,0.369,0.354,0.351,0.343,0.335,0.327,0.321,0.293,0.281,0.275,0.268,0.264,0.264,0.262]
|
COD
|
2236412
|
C21H23NO3
|
data_[H92C84N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [23.6627]
_cell_length_b [7.1449]
_cell_length_c [12.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H23C21NO3]
_chemical_formula_sum '[H92 C84 N4 O12]'
_cell_volume [1834.0443]
_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 0.0134 0.0190 0.6019 1.0
H H1 4 0.0236 0.6590 0.1838 1.0
H H2 4 0.0453 0.7281 0.4879 1.0
H H3 4 0.0515 0.1900 0.1621 1.0
H H4 4 0.0519 0.8112 0.9917 1.0
H H5 4 0.0535 0.5764 0.4001 1.0
H H6 4 0.0715 0.3610 0.0209 1.0
H H7 4 0.0910 0.1653 0.7782 1.0
H H8 4 0.1076 0.2578 0.3735 1.0
H H9 4 0.1099 0.4984 0.6609 1.0
H H10 4 0.1111 0.0588 0.9733 1.0
H H11 4 0.1130 0.7000 0.7205 1.0
H H12 4 0.1269 0.5156 0.8033 1.0
H H13 4 0.1351 0.8077 0.3981 1.0
H H14 4 0.1496 0.5929 0.0899 1.0
H H15 4 0.2064 0.6615 0.3009 1.0
H H16 4 0.2078 0.3218 0.7094 1.0
H H17 4 0.2160 0.8185 0.8842 1.0
H H18 4 0.2185 0.2193 0.0910 1.0
H H19 4 0.2243 0.9011 0.1928 1.0
H H20 4 0.2262 0.3275 0.8528 1.0
H H21 4 0.2364 0.6257 0.9590 1.0
H H22 4 0.2410 0.1878 0.3077 1.0
C C23 4 0.0003 0.7615 0.1922 1.0
C C24 4 0.0116 0.8203 0.3091 1.0
C C25 4 0.0219 0.9739 0.6811 1.0
C C26 4 0.0448 0.8517 0.9123 1.0
C C27 4 0.0575 0.7112 0.4212 1.0
C C28 4 0.0677 0.0622 0.7860 1.0
C C29 4 0.0794 0.9999 0.9016 1.0
C C30 4 0.0826 0.2865 0.1904 1.0
C C31 4 0.0948 0.3871 0.1065 1.0
C C32 4 0.1160 0.3264 0.3160 1.0
C C33 4 0.1276 0.7706 0.4693 1.0
C C34 4 0.1318 0.5743 0.7356 1.0
C C35 4 0.1409 0.5255 0.1474 1.0
C C36 4 0.1448 0.9321 0.5591 1.0
C C37 4 0.1617 0.4678 0.3565 1.0
C C38 4 0.1747 0.5666 0.2728 1.0
C C39 4 0.2008 0.5067 0.4924 1.0
C C40 4 0.2023 0.5885 0.7702 1.0
C C41 4 0.2128 0.6929 0.6708 1.0
C C42 4 0.2305 0.3922 0.7863 1.0
C C43 4 0.2372 0.6979 0.8916 1.0
N N44 4 0.1745 0.6280 0.5431 1.0
O O45 4 0.1193 0.0818 0.5421 1.0
O O46 4 0.1939 0.8860 0.6680 1.0
O O47 4 0.2481 0.9301 0.4470 1.0
]
|
[0.923,0.73,0.794,0.468,0.437,0.593,0.094,0.516,0.759,0.183,0.737,0.428,0.568,0.336,0.183,0.576,0.333,0.576,0.903,0.425,1.0,0.92,0.78,0.691,0.653,0.58,0.549,0.487,0.476,0.455,0.433,0.409,0.405,0.291,0.263,0.251,0.247,0.243,0.24,0.231]
|
COD
|
2223676
|
C6H10N4O6
|
data_[H40C24N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2548]
_cell_length_b [9.6212]
_cell_length_c [7.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C3N2O3]
_chemical_formula_sum '[H40 C24 N16 O24]'
_cell_volume [1003.1451]
_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 0.1156 0.4364 0.5218 1.0
H H1 8 0.1261 0.1620 0.7000 1.0
H H2 8 0.1409 0.0790 0.5350 1.0
H H3 8 0.1918 0.2147 0.6240 1.0
H H4 4 0.0000 0.0703 0.2500 1.0
H H5 4 0.0000 0.4425 0.7500 1.0
C C6 8 0.0668 0.2433 0.4096 1.0
C C7 8 0.0685 0.3875 0.4119 1.0
C C8 4 0.0000 0.1691 0.2500 1.0
C C9 4 0.0000 0.4588 0.2500 1.0
N N10 8 0.1375 0.1668 0.5809 1.0
N N11 8 0.1657 0.1964 0.0809 1.0
O O12 8 0.1134 0.1133 0.9406 1.0
O O13 8 0.1742 0.3176 0.0349 1.0
O O14 8 0.2079 0.1517 0.2637 1.0
]
|
[0.753,0.905,0.245,0.585,0.354,0.725,0.154,0.638,0.5,0.779,0.456,0.367,0.943,0.822,0.245,0.453,0.65,0.666,0.711,0.955,1.0,0.282,0.201,0.166,0.166,0.111,0.1,0.095,0.094,0.085,0.069,0.065,0.064,0.063,0.056,0.048,0.041,0.036,0.035,0.032]
|
COD
|
2244051
|
C20H23NO2
|
data_[H92C80N4O8]
loop_
_atom_type_symbol
_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 [5.7062]
_cell_length_b [34.0090]
_cell_length_c [8.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C20NO2]
_chemical_formula_sum '[H92 C80 N4 O8]'
_cell_volume [1633.5609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0066 0.6220 0.2933 1.0
H H1 4 0.0115 0.0858 0.6135 1.0
H H2 4 0.0219 0.6897 0.3020 1.0
H H3 4 0.0440 0.1555 0.5883 0.195
H H4 4 0.0584 0.6658 0.7548 0.195
H H5 4 0.0735 0.5104 0.8441 1.0
H H6 4 0.0859 0.6583 0.8068 0.805
H H7 4 0.0894 0.5114 0.2925 1.0
H H8 4 0.0900 0.5856 0.7252 1.0
H H9 4 0.1073 0.5175 0.6666 1.0
H H10 4 0.1157 0.1923 0.9035 0.805
H H11 4 0.1273 0.1622 0.5957 0.805
H H12 4 0.1913 0.0542 0.0135 1.0
H H13 4 0.2421 0.1977 0.9663 0.195
H H14 4 0.2831 0.0348 0.5541 1.0
H H15 4 0.3033 0.6544 0.5662 0.805
H H16 4 0.3298 0.0901 0.3260 1.0
H H17 4 0.3313 0.6607 0.6149 0.195
H H18 4 0.3468 0.7442 0.6223 0.805
H H19 4 0.3485 0.6266 0.0614 1.0
H H20 4 0.3591 0.6944 0.0671 1.0
H H21 4 0.3630 0.7335 0.6557 0.195
H H22 4 0.3864 0.1952 0.6614 0.195
H H23 4 0.3961 0.0270 0.9729 1.0
H H24 4 0.4173 0.6577 0.4477 0.195
H H25 4 0.4495 0.0145 0.6933 1.0
H H26 4 0.4550 0.7454 0.4946 0.195
H H27 4 0.4729 0.0597 0.6624 1.0
H H28 4 0.4874 0.6647 0.4518 0.805
H H29 4 0.4930 0.6909 0.7661 0.805
H H30 4 0.4933 0.2367 0.0121 0.805
C C31 4 0.0065 0.0126 0.7627 1.0
C C32 4 0.0553 0.0853 0.7279 1.0
C C33 4 0.0853 0.1595 0.7018 1.0
C C34 4 0.1146 0.1772 0.2461 1.0
C C35 4 0.1238 0.1365 0.2516 1.0
C C36 4 0.1285 0.2352 0.7371 1.0
C C37 4 0.1768 0.1941 0.8017 0.805
C C38 4 0.1833 0.0467 0.7729 1.0
C C39 4 0.1917 0.1222 0.7774 1.0
C C40 4 0.2670 0.1949 0.7340 0.195
C C41 4 0.3087 0.0509 0.9425 1.0
C C42 4 0.3090 0.1995 0.3125 1.0
C C43 4 0.3241 0.1174 0.3230 1.0
C C44 4 0.3641 0.0381 0.6601 1.0
C C45 4 0.3670 0.1964 0.8980 0.195
C C46 4 0.3899 0.1223 0.8851 1.0
C C47 4 0.4453 0.1936 0.8351 0.805
C C48 4 0.4699 0.6590 0.5612 1.0
C C49 4 0.4762 0.0852 0.9615 1.0
C C50 4 0.4839 0.6393 0.1099 1.0
C C51 4 0.4895 0.6800 0.1137 1.0
C C52 4 0.4991 0.2353 0.8988 1.0
N N53 4 0.3065 0.2412 0.3083 1.0
O O54 4 0.0478 0.7457 0.8516 1.0
O O55 4 0.3270 0.5824 0.4595 1.0
]
|
[0.204,0.184,0.224,0.058,0.209,0.374,0.13,0.198,0.741,0.184,0.145,0.478,0.352,0.414,0.214,0.12,0.397,0.608,0.242,0.765,1.0,0.871,0.364,0.359,0.187,0.185,0.179,0.116,0.103,0.095,0.07,0.067,0.066,0.063,0.06,0.055,0.053,0.051,0.05,0.049]
|
COD
|
2011687
|
C7H28B8ClIrOP2
|
data_[B32P8H112Ir4C28Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2655]
_cell_length_b [12.1784]
_cell_length_c [18.5666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B8P2H28IrC7ClO]
_chemical_formula_sum '[B32 P8 H112 Ir4 C28 Cl4 O4]'
_cell_volume [1896.8270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.2199 0.1506 0.7902 1.0
B B1 4 0.2578 0.0977 0.7120 1.0
B B2 4 0.2639 0.2059 0.3208 1.0
B B3 4 0.4022 0.1907 0.8773 1.0
B B4 4 0.4080 0.0947 0.8056 1.0
B B5 4 0.4385 0.1694 0.7322 1.0
B B6 4 0.4491 0.7036 0.6618 1.0
B B7 4 0.4768 0.1830 0.3742 1.0
P P8 4 0.0905 0.7477 0.3408 1.0
P P9 4 0.1363 0.2374 0.5522 1.0
H H10 4 0.0112 0.5772 0.9938 1.0
H H11 4 0.0173 0.0965 0.9974 1.0
H H12 4 0.0406 0.6571 0.0660 1.0
H H13 4 0.0729 0.7495 0.7123 1.0
H H14 4 0.0789 0.1557 0.9398 1.0
H H15 4 0.1141 0.6303 0.2478 1.0
H H16 4 0.1190 0.1070 0.8050 1.0
H H17 4 0.1273 0.6790 0.0100 1.0
H H18 4 0.1302 0.5680 0.8206 1.0
H H19 4 0.1599 0.5869 0.9103 1.0
Ir Ir20 4 0.1766 0.2349 0.1851 1.0
H H21 4 0.1880 0.1610 0.3430 1.0
H H22 4 0.1971 0.5828 0.4048 1.0
H H23 4 0.2008 0.0933 0.0163 1.0
H H24 4 0.2078 0.6732 0.4683 1.0
H H25 4 0.2154 0.0160 0.6714 1.0
H H26 4 0.2491 0.7212 0.2734 1.0
H H27 4 0.2705 0.1615 0.4834 1.0
H H28 4 0.2923 0.6208 0.8817 1.0
H H29 4 0.3280 0.6800 0.6300 1.0
H H30 4 0.3287 0.1059 0.5682 1.0
H H31 4 0.3320 0.6738 0.4303 1.0
H H32 4 0.3730 0.1300 0.3220 1.0
H H33 4 0.3740 0.2300 0.2160 1.0
H H34 4 0.3922 0.2238 0.5600 1.0
H H35 4 0.4160 0.1320 0.9440 1.0
H H36 4 0.4520 0.7020 0.1690 1.0
H H37 4 0.4616 0.6250 0.0736 1.0
H H38 4 0.4940 0.6500 0.8010 1.0
C C39 4 0.0300 0.6528 0.0118 1.0
C C40 4 0.1047 0.1375 0.9948 1.0
C C41 4 0.1371 0.7078 0.2591 1.0
C C42 4 0.1581 0.0770 0.1787 1.0
C C43 4 0.1785 0.6161 0.8663 1.0
C C44 4 0.2222 0.6590 0.4203 1.0
C C45 4 0.3010 0.1749 0.5395 1.0
Cl Cl46 4 0.4976 0.5390 0.3422 1.0
O O47 4 0.1502 0.5166 0.6784 1.0
]
|
[0.162,0.355,0.149,0.322,0.142,0.333,0.355,0.447,0.142,0.655,0.362,0.213,0.507,0.383,0.326,0.478,0.545,0.274,0.117,0.305,1.0,0.822,0.64,0.574,0.53,0.523,0.518,0.495,0.457,0.447,0.438,0.408,0.405,0.403,0.403,0.401,0.379,0.374,0.371,0.369]
|
COD
|
2237412
|
C18H38Co2N4O18
|
data_[Co2H38C18N4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0972]
_cell_length_b [8.7025]
_cell_length_c [11.9680]
_cell_angle_alpha [104.2380]
_cell_angle_beta [100.9860]
_cell_angle_gamma [100.4250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH19C9N2O9]
_chemical_formula_sum '[Co2 H38 C18 N4 O18]'
_cell_volume [682.8907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.2702 0.2889 0.2931 1.0
H H1 2 0.0088 0.9435 0.0785 1.0
H H2 2 0.0240 0.5153 0.9715 0.5
H H3 2 0.0623 0.9255 0.3776 1.0
H H4 2 0.0630 0.8154 0.5719 1.0
H H5 2 0.0851 0.4570 0.7004 1.0
H H6 2 0.1171 0.8368 0.1446 1.0
H H7 2 0.1622 0.9181 0.8237 1.0
H H8 2 0.1638 0.5783 0.4666 1.0
H H9 2 0.1658 0.4330 0.5219 1.0
H H10 2 0.1887 0.0362 0.7446 1.0
H H11 2 0.2292 0.6286 0.7657 1.0
H H12 2 0.2472 0.7852 0.6518 1.0
H H13 2 0.2493 0.9050 0.3294 1.0
H H14 2 0.2845 0.3520 0.9418 1.0
H H15 2 0.3722 0.2969 0.0237 1.0
H H16 2 0.4145 0.6824 0.1499 1.0
H H17 2 0.4221 0.5726 0.3022 1.0
H H18 2 0.4441 0.2302 0.7658 1.0
H H19 2 0.4551 0.9816 0.0170 0.5
H H20 2 0.4857 0.5683 0.4057 1.0
C C21 2 0.0033 0.5803 0.8454 1.0
C C22 2 0.0828 0.4787 0.4712 1.0
C C23 2 0.0911 0.5704 0.7386 1.0
C C24 2 0.1076 0.9363 0.7487 1.0
C C25 2 0.1120 0.7947 0.6468 1.0
C C26 2 0.1193 0.9475 0.1419 1.0
C C27 2 0.1738 0.9830 0.3562 1.0
C C28 2 0.3028 0.1148 0.4656 1.0
C C29 2 0.3104 0.0201 0.1162 1.0
N N30 2 0.0112 0.3606 0.3498 1.0
N N31 2 0.0985 0.0460 0.2566 1.0
O O32 2 0.0763 0.5057 0.9155 1.0
O O33 2 0.1261 0.3456 0.1416 1.0
O O34 2 0.3243 0.0832 0.5613 1.0
O O35 2 0.3500 0.9347 0.0255 1.0
O O36 2 0.3797 0.3141 0.9602 1.0
O O37 2 0.3846 0.2508 0.4514 1.0
O O38 2 0.4110 0.1569 0.1778 1.0
O O39 2 0.4378 0.7278 0.2215 1.0
O O40 2 0.4624 0.5102 0.3370 1.0
]
|
[0.34,0.437,0.288,0.126,0.352,0.427,0.168,0.15,0.493,0.401,0.311,0.567,0.21,0.402,0.456,0.291,0.242,0.643,0.503,0.452,1.0,0.834,0.761,0.584,0.577,0.554,0.501,0.5,0.5,0.467,0.451,0.445,0.423,0.382,0.377,0.363,0.356,0.334,0.33,0.329]
|
COD
|
2230508
|
C14H12O3
|
data_[H24C28O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0900]
_cell_length_b [7.4820]
_cell_length_c [12.6800]
_cell_angle_alpha [95.3400]
_cell_angle_beta [96.3600]
_cell_angle_gamma [115.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C14O3]
_chemical_formula_sum '[H24 C28 O6]'
_cell_volume [594.5275]
_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 0.0042 0.1483 0.9770 1.0
H H1 2 0.0323 0.5095 0.6776 1.0
H H2 2 0.1273 0.6679 0.1925 1.0
H H3 2 0.1434 0.1376 0.6043 1.0
H H4 2 0.1666 0.5127 0.4804 1.0
H H5 2 0.1718 0.9533 0.5539 1.0
H H6 2 0.1796 0.9946 0.6782 1.0
H H7 2 0.2185 0.5782 0.9583 1.0
H H8 2 0.3361 0.0868 0.2711 1.0
H H9 2 0.3682 0.3935 0.2358 1.0
H H10 2 0.4096 0.4381 0.8791 1.0
H H11 2 0.4763 0.2862 0.4874 1.0
C C12 2 0.1137 0.5717 0.3346 1.0
C C13 2 0.1800 0.9047 0.9374 1.0
C C14 2 0.2085 0.6769 0.2574 1.0
C C15 2 0.2152 0.0560 0.6153 1.0
C C16 2 0.2313 0.5853 0.4281 1.0
C C17 2 0.3066 0.6459 0.9113 1.0
C C18 2 0.3188 0.8292 0.8902 1.0
C C19 2 0.4216 0.5618 0.8646 1.0
C C20 2 0.4227 0.7954 0.2757 1.0
C C21 2 0.4268 0.1542 0.2250 1.0
C C22 2 0.4449 0.7050 0.4469 1.0
C C23 2 0.4457 0.3372 0.2037 1.0
C C24 2 0.4515 0.1851 0.6302 1.0
C C25 2 0.4571 0.9305 0.8222 1.0
O O26 2 0.0651 0.7980 0.9996 1.0
O O27 2 0.1733 0.0598 0.9161 1.0
O O28 2 0.4820 0.1177 0.8089 1.0
]
|
[0.307,0.241,0.284,0.223,0.286,0.199,0.156,0.233,0.266,0.16,0.331,0.178,0.495,0.436,0.357,0.079,0.4,0.56,0.452,0.52,1.0,0.698,0.54,0.366,0.303,0.287,0.276,0.236,0.217,0.208,0.173,0.15,0.144,0.128,0.125,0.121,0.117,0.117,0.116,0.113]
|
COD
|
2201869
|
C13H11NO6
|
data_[H44C52N4O24]
loop_
_atom_type_symbol
_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 [5.9300]
_cell_length_b [9.6470]
_cell_length_c [23.0408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C13NO6]
_chemical_formula_sum '[H44 C52 N4 O24]'
_cell_volume [1277.4033]
_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 0.0728 0.0901 0.9773 1.0
H H1 4 0.1444 0.5481 0.1273 1.0
H H2 4 0.1602 0.5112 0.0622 1.0
H H3 4 0.2046 0.2352 0.9150 1.0
H H4 4 0.2394 0.0970 0.6139 1.0
H H5 4 0.2851 0.1133 0.3125 1.0
H H6 4 0.3025 0.0433 0.0716 1.0
H H7 4 0.3069 0.5995 0.7830 1.0
H H8 4 0.4369 0.6603 0.0530 1.0
H H9 4 0.4876 0.0575 0.7457 1.0
H H10 4 0.4902 0.1555 0.2836 1.0
C C11 4 0.1104 0.5823 0.9149 1.0
C C12 4 0.1297 0.0249 0.5983 1.0
C C13 4 0.1696 0.1812 0.2260 1.0
C C14 4 0.1906 0.5454 0.6935 1.0
C C15 4 0.2190 0.1308 0.9899 1.0
C C16 4 0.2859 0.6221 0.3735 1.0
C C17 4 0.2963 0.2172 0.9532 1.0
C C18 4 0.3392 0.1107 0.2760 1.0
C C19 4 0.3511 0.7493 0.9717 1.0
C C20 4 0.3543 0.5355 0.7558 1.0
C C21 4 0.3573 0.1026 0.0463 1.0
C C22 4 0.4245 0.6611 0.4341 1.0
C C23 4 0.4890 0.7212 0.0278 1.0
N N24 4 0.0898 0.0810 0.1839 1.0
O O25 4 0.0538 0.6152 0.3726 1.0
O O26 4 0.1082 0.2020 0.7204 1.0
O O27 4 0.1347 0.6851 0.9553 1.0
O O28 4 0.1570 0.6385 0.6597 1.0
O O29 4 0.2631 0.5473 0.8938 1.0
O O30 4 0.3562 0.5962 0.3316 1.0
]
|
[0.214,0.279,0.172,0.429,0.265,0.135,0.271,0.321,0.377,0.237,0.335,0.243,0.213,0.215,0.346,0.416,0.268,0.345,0.378,0.223,1.0,0.65,0.423,0.348,0.309,0.301,0.282,0.275,0.262,0.232,0.228,0.225,0.224,0.192,0.184,0.174,0.169,0.161,0.157,0.156]
|
COD
|
2009194
|
C27H31BrN2O6S
|
data_[H124C108S4Br4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.9776]
_cell_length_b [14.0734]
_cell_length_c [17.3262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H31C27SBr(NO3)2]
_chemical_formula_sum '[H124 C108 S4 Br4 N8 O24]'
_cell_volume [2676.7620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0152 0.0025 0.1857 1.0
H H1 8 0.0159 0.1125 0.1718 1.0
H H2 8 0.0572 0.5326 0.0679 1.0
H H3 8 0.1147 0.6295 0.5649 1.0
H H4 8 0.1198 0.6846 0.0772 1.0
H H5 8 0.1745 0.0772 0.6576 1.0
H H6 8 0.2291 0.6274 0.6759 1.0
H H7 8 0.2318 0.6516 0.1264 1.0
H H8 8 0.2407 0.0878 0.1795 0.282
H H9 8 0.2584 0.2192 0.1793 0.718
H H10 8 0.2752 0.0254 0.6090 1.0
H H11 8 0.3997 0.0750 0.0746 1.0
H H12 8 0.4151 0.1858 0.0678 1.0
H H13 8 0.4392 0.6264 0.6680 1.0
H H14 8 0.4652 0.1213 0.5491 1.0
H H15 4 0.1487 0.6352 0.2500 1.0
H H16 4 0.1809 0.5263 0.2500 1.0
H H17 4 0.2174 0.2500 0.0000 1.0
C C18 8 0.0365 0.5576 0.1783 1.0
C C19 8 0.1652 0.1108 0.5417 1.0
C C20 8 0.1785 0.6338 0.0841 1.0
C C21 8 0.1901 0.0439 0.6096 1.0
C C22 8 0.1992 0.6273 0.5613 1.0
C C23 8 0.2534 0.6247 0.0116 1.0
C C24 8 0.2673 0.6268 0.6280 1.0
C C25 8 0.3065 0.1080 0.2092 0.282
C C26 8 0.3174 0.1891 0.2090 0.718
C C27 8 0.3801 0.6213 0.0153 1.0
C C28 8 0.3928 0.6254 0.6231 1.0
C C29 8 0.4136 0.1400 0.1786 1.0
C C30 8 0.4417 0.1298 0.0957 1.0
C C31 8 0.4502 0.6225 0.5521 1.0
C C32 4 0.1143 0.5716 0.2500 1.0
S S33 4 0.4800 0.6387 0.2500 0.282
S S34 4 0.4959 0.5963 0.2500 0.718
Br Br35 4 0.0147 0.1915 0.7500 1.0
N N36 8 0.1113 0.5440 0.1058 1.0
O O37 8 0.0878 0.0938 0.0060 1.0
O O38 8 0.2335 0.1837 0.5446 1.0
O O39 8 0.4289 0.6181 0.0878 1.0
]
|
[0.213,0.294,0.295,0.344,0.512,0.301,0.585,0.34,0.304,0.201,0.287,0.566,0.404,0.381,0.176,0.229,0.332,0.228,0.245,0.291,1.0,0.734,0.637,0.628,0.595,0.479,0.47,0.469,0.46,0.445,0.439,0.385,0.367,0.366,0.361,0.343,0.343,0.321,0.314,0.311]
|
COD
|
2227370
|
C32H28Cl2CrO4P2
|
data_[Cr2P4H56C64Cl4O8]
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
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 [8.9998]
_cell_length_b [9.4895]
_cell_length_c [18.3178]
_cell_angle_alpha [99.8110]
_cell_angle_beta [94.8560]
_cell_angle_gamma [93.0200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrP2H28C32(ClO2)2]
_chemical_formula_sum '[Cr2 P4 H56 C64 Cl4 O8]'
_cell_volume [1532.4017]
_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
[
Cr Cr0 2 0.1180 0.6932 0.7577 1.0
P P1 2 0.2635 0.6146 0.8548 1.0
P P2 2 0.3086 0.5529 0.7076 1.0
H H3 2 0.0197 0.7869 0.4623 1.0
H H4 2 0.0288 0.1408 0.9607 1.0
H H5 2 0.0442 0.1309 0.8335 1.0
H H6 2 0.0633 0.4352 0.6094 1.0
H H7 2 0.1133 0.0120 0.5487 1.0
H H8 2 0.1155 0.8720 0.3145 1.0
H H9 2 0.1159 0.3467 0.0444 1.0
H H10 2 0.1456 0.3297 0.7899 1.0
H H11 2 0.1794 0.8814 0.9313 1.0
H H12 2 0.1881 0.0281 0.3515 1.0
H H13 2 0.2198 0.5453 0.0017 1.0
H H14 2 0.2549 0.0313 0.0443 1.0
H H15 2 0.2654 0.4816 0.4380 1.0
H H16 2 0.3098 0.2776 0.4892 1.0
H H17 2 0.3272 0.7830 0.6252 1.0
H H18 2 0.3368 0.0360 0.6245 1.0
H H19 2 0.3801 0.3405 0.2268 1.0
H H20 2 0.4053 0.2176 0.9203 1.0
H H21 2 0.4087 0.2955 0.1411 1.0
H H22 2 0.4204 0.5963 0.2176 1.0
H H23 2 0.4247 0.5550 0.3557 1.0
H H24 2 0.4253 0.2590 0.6931 1.0
H H25 2 0.4298 0.3448 0.8117 1.0
H H26 2 0.4490 0.5525 0.1319 1.0
H H27 2 0.4620 0.9820 0.1186 1.0
H H28 2 0.4864 0.3744 0.0303 1.0
H H29 2 0.4867 0.8531 0.5415 1.0
H H30 2 0.4959 0.7693 0.7962 1.0
C C31 2 0.0154 0.2077 0.1851 1.0
C C32 2 0.0277 0.4614 0.2546 1.0
C C33 2 0.0386 0.7396 0.6688 1.0
C C34 2 0.0694 0.2219 0.5704 1.0
C C35 2 0.0707 0.2212 0.9431 1.0
C C36 2 0.0796 0.2153 0.8676 1.0
C C37 2 0.1197 0.3542 0.6126 1.0
C C38 2 0.1224 0.3431 0.9926 1.0
C C39 2 0.1406 0.3335 0.8418 1.0
C C40 2 0.1493 0.1033 0.5760 1.0
C C41 2 0.1843 0.4614 0.9672 1.0
C C42 2 0.1943 0.4572 0.8913 1.0
C C43 2 0.2113 0.9291 0.3311 1.0
C C44 2 0.2383 0.8658 0.7722 1.0
C C45 2 0.2515 0.3698 0.6596 1.0
C C46 2 0.2624 0.8593 0.9619 1.0
C C47 2 0.2811 0.1175 0.6214 1.0
C C48 2 0.3081 0.9493 0.0288 1.0
C C49 2 0.3333 0.2500 0.6626 1.0
C C50 2 0.3369 0.7367 0.9392 1.0
C C51 2 0.3486 0.4280 0.4252 1.0
C C52 2 0.3749 0.3072 0.4556 1.0
C C53 2 0.4098 0.7285 0.6124 1.0
C C54 2 0.4252 0.5575 0.7993 1.0
C C55 2 0.4309 0.9202 0.0728 1.0
C C56 2 0.4354 0.6071 0.6432 1.0
C C57 2 0.4429 0.4714 0.3762 1.0
C C58 2 0.4561 0.3157 0.1923 1.0
C C59 2 0.4613 0.7086 0.9843 1.0
C C60 2 0.4914 0.1991 0.9499 1.0
C C61 2 0.4951 0.2296 0.4372 1.0
C C62 2 0.4966 0.5733 0.1830 1.0
Cl Cl63 2 0.3077 0.8558 0.4015 1.0
Cl Cl64 2 0.3137 0.9322 0.2551 1.0
O O65 2 0.0088 0.2286 0.3860 1.0
O O66 2 0.0991 0.1469 0.1492 1.0
O O67 2 0.1247 0.5476 0.2615 1.0
O O68 2 0.3024 0.9761 0.7804 1.0
]
|
[0.261,0.344,0.356,0.317,0.258,0.348,0.463,0.245,0.352,0.176,0.275,0.127,0.34,0.371,0.507,0.546,0.228,0.457,0.288,0.405,1.0,0.711,0.686,0.573,0.413,0.405,0.399,0.374,0.363,0.342,0.339,0.326,0.316,0.306,0.304,0.294,0.293,0.288,0.287,0.285]
|
COD
|
2234870
|
C23H20N4O
|
data_[H80C92N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6806]
_cell_length_b [20.4319]
_cell_length_c [10.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C23N4O]
_chemical_formula_sum '[H80 C92 N16 O4]'
_cell_volume [1854.8266]
_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 0.0480 0.6054 0.1132 1.0
H H1 4 0.0612 0.1205 0.2829 1.0
H H2 4 0.0757 0.2353 0.1830 1.0
H H3 4 0.0840 0.5717 0.2512 1.0
H H4 4 0.0953 0.6097 0.6389 1.0
H H5 4 0.1164 0.1521 0.7078 1.0
H H6 4 0.1397 0.7108 0.5493 1.0
H H7 4 0.1497 0.0196 0.0651 1.0
H H8 4 0.1834 0.1782 0.0289 1.0
H H9 4 0.1873 0.0370 0.8547 1.0
H H10 4 0.2910 0.7097 0.1692 1.0
H H11 4 0.3216 0.2335 0.8922 1.0
H H12 4 0.3384 0.0525 0.2368 1.0
H H13 4 0.3529 0.1533 0.4092 1.0
H H14 4 0.3560 0.6683 0.9738 1.0
H H15 4 0.3866 0.0073 0.6855 1.0
H H16 4 0.3922 0.6197 0.5110 1.0
H H17 4 0.4021 0.7320 0.3802 1.0
H H18 4 0.4351 0.6043 0.3022 1.0
H H19 4 0.4710 0.5996 0.7295 1.0
C C20 4 0.0011 0.5869 0.1831 1.0
C C21 4 0.1013 0.0307 0.3659 1.0
C C22 4 0.1343 0.2419 0.6289 1.0
C C23 4 0.1568 0.6419 0.6887 1.0
C C24 4 0.1569 0.1751 0.6428 1.0
C C25 4 0.1839 0.7020 0.6357 1.0
C C26 4 0.1970 0.2243 0.0365 1.0
C C27 4 0.2156 0.0258 0.4802 1.0
C C28 4 0.2209 0.6293 0.8162 1.0
C C29 4 0.2389 0.1421 0.5613 1.0
C C30 4 0.2428 0.0401 0.0493 1.0
C C31 4 0.2651 0.0500 0.9242 1.0
C C32 4 0.2702 0.0711 0.5752 1.0
C C33 4 0.2732 0.5405 0.9828 1.0
C C34 4 0.2738 0.7492 0.7064 1.0
C C35 4 0.2789 0.2430 0.4555 1.0
C C36 4 0.2987 0.1761 0.4663 1.0
C C37 4 0.3119 0.6766 0.8871 1.0
C C38 4 0.3386 0.7360 0.8315 1.0
C C39 4 0.3544 0.0597 0.1515 1.0
C C40 4 0.4027 0.0793 0.9017 1.0
C C41 4 0.4858 0.5994 0.4959 1.0
C C42 4 0.4890 0.0900 0.1281 1.0
N N43 4 0.0888 0.5241 0.8015 1.0
N N44 4 0.1959 0.5678 0.8703 1.0
N N45 4 0.3599 0.0499 0.6816 1.0
N N46 4 0.4297 0.0928 0.7771 1.0
O O47 4 0.3711 0.5682 0.0648 1.0
]
|
[0.398,0.617,0.477,0.58,0.187,0.439,0.39,0.657,0.483,0.167,0.338,0.48,0.487,0.25,0.401,0.355,0.416,0.15,0.339,0.515,1.0,0.789,0.769,0.766,0.755,0.751,0.717,0.707,0.689,0.682,0.638,0.618,0.598,0.594,0.545,0.518,0.506,0.473,0.429,0.419]
|
COD
|
2018097
|
C7H18Cl3CuNO
|
data_[Cu4H72C28N4Cl12O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1958]
_cell_length_b [7.6080]
_cell_length_c [16.3281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH18C7NCl3O]
_chemical_formula_sum '[Cu4 H72 C28 N4 Cl12 O4]'
_cell_volume [1234.4650]
_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 0.3439 0.6840 0.6663 1.0
H H1 4 0.0017 0.5932 0.1320 1.0
H H2 4 0.0184 0.7084 0.9004 1.0
H H3 4 0.0679 0.5069 0.8053 1.0
H H4 4 0.0950 0.5951 0.9764 1.0
H H5 4 0.1006 0.1407 0.8186 1.0
H H6 4 0.1221 0.1938 0.9660 1.0
H H7 4 0.1765 0.2416 0.2654 1.0
H H8 4 0.2143 0.1547 0.5119 1.0
H H9 4 0.2203 0.7228 0.3626 1.0
H H10 4 0.2353 0.6731 0.4576 1.0
H H11 4 0.2574 0.1272 0.8321 1.0
H H12 4 0.2790 0.1788 0.9803 1.0
H H13 4 0.3267 0.0179 0.3286 1.0
H H14 4 0.3549 0.5688 0.0002 1.0
H H15 4 0.4027 0.1332 0.4040 1.0
H H16 4 0.4262 0.6676 0.9377 1.0
H H17 4 0.4490 0.1520 0.7240 1.0
H H18 4 0.4940 0.1980 0.2080 1.0
C C19 4 0.0790 0.0304 0.3633 1.0
C C20 4 0.0946 0.6307 0.9193 1.0
C C21 4 0.1816 0.2055 0.8194 1.0
C C22 4 0.2039 0.2419 0.4684 1.0
C C23 4 0.2247 0.7297 0.9182 1.0
C C24 4 0.3269 0.0547 0.3856 1.0
C C25 4 0.3449 0.6058 0.9422 1.0
N N26 4 0.1981 0.1533 0.3854 1.0
Cl Cl27 4 0.1489 0.5453 0.6335 1.0
Cl Cl28 4 0.2735 0.5372 0.1662 1.0
Cl Cl29 4 0.4684 0.5119 0.6031 1.0
O O30 4 0.4976 0.7259 0.7617 1.0
]
|
[0.248,0.28,0.415,0.28,0.461,0.562,0.368,0.703,0.536,0.415,0.362,0.552,0.513,0.723,0.597,0.655,0.484,0.288,0.288,0.593,1.0,0.564,0.509,0.507,0.471,0.424,0.38,0.368,0.354,0.349,0.337,0.334,0.326,0.323,0.314,0.304,0.3,0.293,0.274,0.271]
|
COD
|
2220033
|
C52H36Cd2N4O12
|
data_[Cd8H144C208N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.9391]
_cell_length_b [10.3078]
_cell_length_c [20.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH18C26(NO3)2]
_chemical_formula_sum '[Cd8 H144 C208 N16 O48]'
_cell_volume [4464.1937]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0576 0.3504 0.2316 1.0
H H1 8 0.0278 0.0343 0.6524 1.0
H H2 8 0.0379 0.1633 0.9869 1.0
H H3 8 0.0397 0.1157 0.4872 1.0
H H4 8 0.0399 0.4524 0.4719 1.0
H H5 8 0.0719 0.3617 0.0542 1.0
H H6 8 0.0920 0.0303 0.7971 1.0
H H7 8 0.1263 0.3638 0.6605 1.0
H H8 8 0.1436 0.4625 0.4326 1.0
H H9 8 0.1536 0.1526 0.9394 1.0
H H10 8 0.1569 0.4600 0.5929 1.0
H H11 8 0.1636 0.1944 0.4289 1.0
H H12 8 0.1743 0.0454 0.1285 1.0
H H13 8 0.1832 0.6534 0.5105 1.0
H H14 8 0.1886 0.2092 0.7654 1.0
H H15 8 0.2083 0.0907 0.3625 1.0
H H16 8 0.2159 0.3480 0.1969 1.0
H H17 8 0.2419 0.5396 0.3676 1.0
H H18 8 0.2459 0.4189 0.4647 1.0
C C19 8 0.0157 0.2314 0.6363 1.0
C C20 8 0.0250 0.2389 0.9544 1.0
C C21 8 0.0257 0.4676 0.9442 1.0
C C22 8 0.0331 0.3487 0.6813 1.0
C C23 8 0.0393 0.1119 0.6826 1.0
C C24 8 0.0454 0.3560 0.9945 1.0
C C25 8 0.0551 0.2173 0.3941 1.0
C C26 8 0.0758 0.3469 0.7749 1.0
C C27 8 0.0777 0.1097 0.7685 1.0
C C28 8 0.0973 0.2267 0.8177 1.0
C C29 8 0.1131 0.1442 0.4635 1.0
C C30 8 0.1163 0.9270 0.0244 1.0
C C31 8 0.1318 0.4592 0.9031 1.0
C C32 8 0.1384 0.2298 0.9084 1.0
C C33 8 0.1557 0.3444 0.9506 1.0
C C34 8 0.1622 0.2707 0.2584 1.0
C C35 8 0.1646 0.3406 0.6757 1.0
C C36 8 0.1653 0.1463 0.4688 1.0
C C37 8 0.1716 0.0033 0.5880 1.0
C C38 8 0.1829 0.3984 0.6355 1.0
C C39 8 0.2016 0.7517 0.2383 1.0
C C40 8 0.2194 0.0784 0.5322 1.0
C C41 8 0.2213 0.2278 0.2792 1.0
C C42 8 0.2217 0.0073 0.5903 1.0
C C43 8 0.2398 0.3665 0.6572 1.0
C C44 8 0.2412 0.2856 0.2392 1.0
N N45 8 0.0124 0.4650 0.6415 1.0
N N46 8 0.0930 0.4616 0.8173 1.0
O O47 8 0.0085 0.2152 0.3907 1.0
O O48 8 0.0524 0.2822 0.3401 1.0
O O49 8 0.0688 0.9306 0.0258 1.0
O O50 8 0.1301 0.3607 0.2062 1.0
O O51 8 0.1451 0.2163 0.2963 1.0
O O52 8 0.2450 0.0733 0.3854 1.0
]
|
[0.219,0.204,0.72,0.341,0.233,0.127,0.292,0.186,0.213,0.296,0.987,0.345,0.141,0.169,0.255,0.376,0.744,0.138,0.752,0.906,1.0,0.979,0.877,0.722,0.721,0.676,0.545,0.533,0.485,0.484,0.415,0.396,0.379,0.379,0.373,0.371,0.371,0.37,0.367,0.353]
|
COD
|
2201113
|
C20H20OS2
|
data_[H80C80S8O4]
loop_
_atom_type_symbol
_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 [12.7930]
_cell_length_b [14.8900]
_cell_length_c [8.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C20S2O]
_chemical_formula_sum '[H80 C80 S8 O4]'
_cell_volume [1683.1910]
_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 0.0057 0.6770 0.4893 1.0
H H1 4 0.0113 0.1473 0.1850 1.0
H H2 4 0.0495 0.7139 0.7424 1.0
H H3 4 0.0720 0.6565 0.0520 1.0
H H4 4 0.0740 0.0656 0.5055 1.0
H H5 4 0.0910 0.5951 0.9121 1.0
H H6 4 0.1191 0.5148 0.6792 1.0
H H7 4 0.1359 0.7495 0.3790 1.0
H H8 4 0.1503 0.2482 0.2456 1.0
H H9 4 0.1742 0.1878 0.1072 1.0
H H10 4 0.2001 0.6182 0.5376 1.0
H H11 4 0.2194 0.0845 0.3389 1.0
H H12 4 0.2739 0.1097 0.7385 1.0
H H13 4 0.2784 0.0513 0.8900 1.0
H H14 4 0.3148 0.1786 0.4728 1.0
H H15 4 0.3177 0.6609 0.9929 1.0
H H16 4 0.3825 0.6181 0.5533 1.0
H H17 4 0.3927 0.7361 0.3474 1.0
H H18 4 0.4235 0.2262 0.1312 1.0
H H19 4 0.4437 0.0558 0.8481 1.0
C C20 4 0.0149 0.1987 0.1159 1.0
C C21 4 0.0472 0.6444 0.9433 1.0
C C22 4 0.0622 0.7285 0.8518 1.0
C C23 4 0.0677 0.1151 0.5790 1.0
C C24 4 0.1266 0.2346 0.1372 1.0
C C25 4 0.1940 0.5152 0.6867 1.0
C C26 4 0.2420 0.5765 0.6017 1.0
C C27 4 0.2445 0.0563 0.7828 1.0
C C28 4 0.2537 0.0442 0.2804 1.0
C C29 4 0.3499 0.5762 0.6111 1.0
C C30 4 0.3650 0.0474 0.2927 1.0
C C31 4 0.3895 0.1741 0.4789 1.0
C C32 4 0.3926 0.6639 0.0007 1.0
C C33 4 0.4109 0.5416 0.1937 1.0
C C34 4 0.4133 0.5148 0.7053 1.0
C C35 4 0.4317 0.1091 0.3902 1.0
C C36 4 0.4368 0.7252 0.9148 1.0
C C37 4 0.4540 0.2305 0.5733 1.0
C C38 4 0.4567 0.6055 0.1002 1.0
C C39 4 0.4748 0.0149 0.7866 1.0
S S40 4 0.1037 0.0687 0.7716 1.0
S S41 4 0.2717 0.5435 0.1804 1.0
O O42 4 0.1350 0.1855 0.5492 1.0
]
|
[0.205,0.695,0.701,0.277,0.294,0.516,0.477,0.182,0.244,0.342,0.444,0.479,0.221,0.472,0.234,0.26,0.261,0.419,0.217,0.173,1.0,0.437,0.41,0.395,0.347,0.344,0.329,0.327,0.322,0.321,0.316,0.305,0.304,0.293,0.28,0.255,0.237,0.232,0.223,0.218]
|
COD
|
2233544
|
C17H12CuN3S
|
data_[Cu8H96C136S8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7978]
_cell_length_b [10.7744]
_cell_length_c [35.3250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH12C17SN3]
_chemical_formula_sum '[Cu8 H96 C136 S8 N24]'
_cell_volume [2967.8870]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1169 0.6760 0.3451 1.0
H H1 8 0.0021 0.1998 0.4496 1.0
H H2 8 0.0077 0.7444 0.4878 1.0
H H3 8 0.0163 0.6891 0.4323 1.0
H H4 8 0.0568 0.5844 0.2616 1.0
H H5 8 0.0668 0.5806 0.7683 1.0
H H6 8 0.1649 0.5287 0.9286 1.0
H H7 8 0.1720 0.0278 0.4916 1.0
H H8 8 0.1728 0.1938 0.9073 1.0
H H9 8 0.1733 0.0756 0.5482 1.0
H H10 8 0.1907 0.1309 0.6107 1.0
H H11 8 0.2211 0.7232 0.7328 1.0
H H12 8 0.2476 0.1912 0.6684 1.0
C C13 8 0.0076 0.0287 0.2241 1.0
C C14 8 0.0503 0.1232 0.0762 1.0
C C15 8 0.0627 0.2005 0.9957 1.0
C C16 8 0.0682 0.2338 0.9580 1.0
C C17 8 0.0798 0.5703 0.7423 1.0
C C18 8 0.1121 0.5399 0.8441 1.0
C C19 8 0.1167 0.5311 0.6664 1.0
C C20 8 0.1344 0.5018 0.6257 1.0
C C21 8 0.1555 0.0642 0.0498 1.0
C C22 8 0.1607 0.1026 0.0094 1.0
C C23 8 0.1697 0.1706 0.9326 1.0
C C24 8 0.1719 0.6542 0.7213 1.0
C C25 8 0.1907 0.6350 0.6830 1.0
C C26 8 0.2336 0.5726 0.9454 1.0
C C27 8 0.2381 0.5388 0.9834 1.0
C C28 8 0.2432 0.5657 0.6016 1.0
C C29 8 0.2469 0.0325 0.5642 1.0
S S30 8 0.0973 0.1126 0.3437 1.0
N N31 8 0.0240 0.0504 0.1870 1.0
N N32 8 0.0380 0.0925 0.1126 1.0
N N33 8 0.1156 0.6462 0.8438 1.0
]
|
[0.28,0.167,0.257,0.238,0.23,0.337,0.547,0.447,0.596,0.275,0.514,0.111,0.387,0.319,0.271,0.723,0.655,0.487,0.361,0.229,1.0,0.89,0.825,0.683,0.596,0.586,0.405,0.375,0.373,0.37,0.37,0.365,0.336,0.322,0.301,0.292,0.29,0.273,0.253,0.247]
|
COD
|
2205709
|
C5H6O6U
|
data_[U4H24C20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0458]
_cell_length_b [9.3592]
_cell_length_c [14.0314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH6C5O6]
_chemical_formula_sum '[U4 H24 C20 O24]'
_cell_volume [793.9204]
_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
[
U U0 4 0.0664 0.7180 0.0083 1.0
H H1 4 0.1727 0.1293 0.7507 1.0
H H2 4 0.2599 0.5823 0.7487 1.0
H H3 4 0.3060 0.0823 0.2600 1.0
H H4 4 0.3737 0.5672 0.3267 1.0
H H5 4 0.3908 0.1590 0.6949 1.0
H H6 4 0.4308 0.0879 0.8612 1.0
C C7 4 0.1905 0.0304 0.1258 1.0
C C8 4 0.2332 0.5188 0.1498 1.0
C C9 4 0.3040 0.0846 0.7249 1.0
C C10 4 0.3191 0.0015 0.2172 1.0
C C11 4 0.4388 0.0230 0.8074 1.0
O O12 4 0.0937 0.1478 0.1145 1.0
O O13 4 0.1171 0.0286 0.5784 1.0
O O14 4 0.1686 0.2329 0.4212 1.0
O O15 4 0.1876 0.5655 0.5628 1.0
O O16 4 0.2745 0.6485 0.1525 1.0
O O17 4 0.3028 0.6974 0.9387 1.0
]
|
[0.214,0.254,0.14,0.163,0.303,0.392,0.267,0.452,0.561,0.216,0.354,0.357,0.435,0.328,0.211,0.545,0.282,0.427,0.474,0.594,1.0,0.757,0.678,0.674,0.572,0.504,0.46,0.441,0.433,0.433,0.425,0.398,0.378,0.371,0.369,0.367,0.346,0.324,0.318,0.304]
|
COD
|
2204876
|
C33H28FeN2O2
|
data_[Fe2H56C66N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2380]
_cell_length_b [11.1120]
_cell_length_c [12.1640]
_cell_angle_alpha [93.9040]
_cell_angle_beta [100.2060]
_cell_angle_gamma [104.1540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH28C33(NO)2]
_chemical_formula_sum '[Fe2 H56 C66 N4 O4]'
_cell_volume [1183.4534]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0569 0.9447 0.7150 1.0
H H1 2 0.0269 0.2985 0.3535 1.0
H H2 2 0.0415 0.1798 0.7156 1.0
H H3 2 0.0446 0.1530 0.4986 1.0
H H4 2 0.0508 0.6455 0.4441 1.0
H H5 2 0.0510 0.9197 0.9287 1.0
H H6 2 0.0623 0.2925 0.9746 1.0
H H7 2 0.1900 0.4356 0.6574 1.0
H H8 2 0.1910 0.0198 0.5452 1.0
H H9 2 0.1958 0.1447 0.2073 1.0
H H10 2 0.1993 0.9853 0.3396 1.0
H H11 2 0.2185 0.7885 0.7811 1.0
H H12 2 0.2528 0.6145 0.5475 1.0
H H13 2 0.2678 0.2937 0.8160 1.0
H H14 2 0.2931 0.0239 0.0086 1.0
H H15 2 0.3024 0.2332 0.4481 1.0
H H16 2 0.3026 0.7535 0.5212 1.0
H H17 2 0.3052 0.3625 0.0816 1.0
H H18 2 0.3493 0.4900 0.2433 1.0
H H19 2 0.3523 0.9848 0.7189 1.0
H H20 2 0.3672 0.2137 0.6401 1.0
H H21 2 0.3842 0.7970 0.3504 1.0
H H22 2 0.3871 0.6871 0.2631 1.0
H H23 2 0.4119 0.3539 0.6167 1.0
H H24 2 0.4152 0.1482 0.4705 1.0
H H25 2 0.4678 0.8672 0.9042 1.0
H H26 2 0.4915 0.5993 0.0974 1.0
H H27 2 0.4978 0.4004 0.4316 1.0
H H28 2 0.4978 0.7135 0.6503 1.0
C C29 2 0.0137 0.5470 0.8246 1.0
C C30 2 0.0144 0.1086 0.7512 1.0
C C31 2 0.0197 0.9635 0.8705 1.0
C C32 2 0.0360 0.8561 0.5619 1.0
C C33 2 0.0365 0.5981 0.3751 1.0
C C34 2 0.0371 0.6259 0.9224 1.0
C C35 2 0.0455 0.7751 0.6430 1.0
C C36 2 0.0796 0.3432 0.0421 1.0
C C37 2 0.1037 0.0775 0.8447 1.0
C C38 2 0.1081 0.4513 0.6853 1.0
C C39 2 0.1183 0.0728 0.2060 1.0
C C40 2 0.1205 0.9835 0.2796 1.0
C C41 2 0.1341 0.5222 0.7843 1.0
C C42 2 0.1360 0.5012 0.2369 1.0
C C43 2 0.1583 0.5801 0.3375 1.0
C C44 2 0.1674 0.9529 0.5867 1.0
C C45 2 0.1829 0.8238 0.7180 1.0
C C46 2 0.1907 0.6825 0.9843 1.0
C C47 2 0.2249 0.3864 0.1052 1.0
C C48 2 0.2508 0.4626 0.2007 1.0
C C49 2 0.2558 0.1464 0.9015 1.0
C C50 2 0.2578 0.9333 0.6834 1.0
C C51 2 0.2882 0.5781 0.8433 1.0
C C52 2 0.3216 0.2597 0.8724 1.0
C C53 2 0.3238 0.6723 0.5135 1.0
C C54 2 0.3366 0.1007 0.9863 1.0
C C55 2 0.4050 0.7157 0.3427 1.0
C C56 2 0.4054 0.2328 0.4824 1.0
C C57 2 0.4341 0.2737 0.6049 1.0
C C58 2 0.4582 0.7237 0.9934 1.0
C C59 2 0.4641 0.3237 0.9241 1.0
C C60 2 0.4784 0.1651 0.0383 1.0
C C61 2 0.4837 0.6819 0.5718 1.0
N N62 2 0.3053 0.6290 0.3963 1.0
N N63 2 0.3067 0.6576 0.9390 1.0
O O64 2 0.2183 0.7517 0.0691 1.0
O O65 2 0.3973 0.5619 0.8121 1.0
]
|
[0.233,0.189,0.18,0.266,0.307,0.162,0.595,0.442,0.218,0.39,0.541,0.338,0.112,0.217,0.615,0.24,0.286,0.633,0.601,0.513,1.0,0.437,0.258,0.184,0.174,0.157,0.154,0.144,0.14,0.137,0.133,0.12,0.116,0.116,0.108,0.106,0.098,0.095,0.094,0.093]
|
COD
|
2240201
|
CaCl2H8O12
|
data_[Ca2H16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4886]
_cell_length_b [7.8518]
_cell_length_c [11.5740]
_cell_angle_alpha [99.6630]
_cell_angle_beta [90.3660]
_cell_angle_gamma [90.2440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaH8(ClO6)2]
_chemical_formula_sum '[Ca2 H16 Cl4 O24]'
_cell_volume [491.6921]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4892 0.7633 0.2442 1.0
H H1 2 0.0690 0.5560 0.2860 1.0
H H2 2 0.0870 0.0830 0.8480 1.0
H H3 2 0.1960 0.1790 0.9380 1.0
H H4 2 0.2080 0.4590 0.2090 1.0
H H5 2 0.2120 0.0720 0.2955 1.0
H H6 2 0.2190 0.3280 0.5705 1.0
H H7 2 0.3170 0.0780 0.1940 1.0
H H8 2 0.3170 0.4770 0.6180 1.0
Cl Cl9 2 0.2410 0.8357 0.5571 1.0
Cl Cl10 2 0.3236 0.6756 0.9206 1.0
O O11 2 0.0048 0.7633 0.5761 1.0
O O12 2 0.1399 0.7434 0.8534 1.0
O O13 2 0.2062 0.5455 0.2587 1.0
O O14 2 0.2156 0.1319 0.8698 1.0
O O15 2 0.2496 0.0130 0.2327 1.0
O O16 2 0.2594 0.0047 0.6275 1.0
O O17 2 0.2602 0.3861 0.6331 1.0
O O18 2 0.2625 0.8513 0.4355 1.0
O O19 2 0.2746 0.7265 0.0435 1.0
O O20 2 0.3224 0.4897 0.8919 1.0
O O21 2 0.4297 0.7258 0.5891 1.0
O O22 2 0.4384 0.2600 0.1045 1.0
]
|
[0.455,0.548,0.776,0.362,0.314,0.267,0.895,0.631,0.968,0.395,0.27,0.751,0.759,0.267,0.925,0.555,0.508,0.65,0.968,0.92,1.0,0.85,0.738,0.727,0.71,0.675,0.655,0.599,0.596,0.587,0.583,0.583,0.572,0.562,0.547,0.545,0.536,0.526,0.521,0.508]
|
COD
|
2014928
|
C11H16O3
|
data_[H64C44O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.1555]
_cell_length_b [12.3990]
_cell_length_c [13.3019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C11O3]
_chemical_formula_sum '[H64 C44 O12]'
_cell_volume [1015.2282]
_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 0.7670 0.8301 1.0
H H1 4 0.0230 0.6017 0.2326 1.0
H H2 4 0.0256 0.8723 0.2537 1.0
H H3 4 0.0300 0.6706 0.5729 1.0
H H4 4 0.0360 0.8874 0.5651 1.0
H H5 4 0.0660 0.5594 0.4313 1.0
H H6 4 0.0780 0.4604 0.8518 1.0
H H7 4 0.1110 0.4949 0.6136 1.0
H H8 4 0.1310 0.6604 0.1373 1.0
H H9 4 0.1610 0.5889 0.9755 1.0
H H10 4 0.1740 0.6765 0.4051 1.0
H H11 4 0.1910 0.7861 0.7406 1.0
H H12 4 0.2083 0.9598 0.2447 1.0
H H13 4 0.2130 0.2995 0.0748 1.0
H H14 4 0.2220 0.5645 0.6958 1.0
H H15 4 0.2337 0.1570 0.7809 1.0
C C16 4 0.0115 0.6103 0.1585 1.0
C C17 4 0.0480 0.5346 0.9896 1.0
C C18 4 0.0537 0.5058 0.1014 1.0
C C19 4 0.0871 0.4378 0.9227 1.0
C C20 4 0.1582 0.8988 0.2825 1.0
C C21 4 0.1624 0.7937 0.8097 1.0
C C22 4 0.1790 0.6420 0.5582 1.0
C C23 4 0.1929 0.6125 0.4471 1.0
C C24 4 0.2046 0.1559 0.3714 1.0
C C25 4 0.2228 0.8584 0.9778 1.0
C C26 4 0.2256 0.5446 0.6245 1.0
O O27 4 0.0559 0.8206 0.0105 1.0
O O28 4 0.1202 0.9303 0.3838 1.0
O O29 4 0.1580 0.0812 0.5402 1.0
]
|
[0.148,0.238,0.238,0.168,0.159,0.298,0.298,0.32,0.193,0.193,0.459,0.332,0.383,0.308,0.288,0.329,0.484,0.672,0.465,0.484,1.0,0.831,0.825,0.581,0.548,0.498,0.494,0.477,0.385,0.377,0.327,0.298,0.279,0.273,0.267,0.208,0.197,0.197,0.197,0.196]
|
COD
|
2227870
|
C5H10N2S5
|
data_[H20C10S10N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1880]
_cell_length_b [7.8840]
_cell_length_c [10.2190]
_cell_angle_alpha [101.2300]
_cell_angle_beta [96.8500]
_cell_angle_gamma [102.7400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C5S5N2]
_chemical_formula_sum '[H20 C10 S10 N4]'
_cell_volume [546.0179]
_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 0.0090 0.6510 0.3803 1.0
H H1 2 0.0358 0.2361 0.0616 1.0
H H2 2 0.1370 0.2201 0.8163 1.0
H H3 2 0.1851 0.4287 0.8631 1.0
H H4 2 0.2275 0.9267 0.5983 1.0
H H5 2 0.2619 0.3396 0.7366 1.0
H H6 2 0.3432 0.1362 0.1022 1.0
H H7 2 0.3498 0.3188 0.0612 1.0
H H8 2 0.3881 0.3133 0.2144 1.0
H H9 2 0.4402 0.9359 0.6636 1.0
C C10 2 0.0280 0.1882 0.2354 1.0
C C11 2 0.1562 0.3297 0.7861 1.0
C C12 2 0.1897 0.6948 0.2657 1.0
C C13 2 0.3067 0.8671 0.6478 1.0
C C14 2 0.3151 0.2506 0.1268 1.0
S S15 2 0.1448 0.1703 0.3798 1.0
S S16 2 0.2281 0.8504 0.8053 1.0
S S17 2 0.2478 0.7318 0.1188 1.0
S S18 2 0.2839 0.6423 0.5510 1.0
S S19 2 0.3901 0.6902 0.3820 1.0
N N20 2 0.0187 0.6694 0.3009 1.0
N N21 2 0.1092 0.2258 0.1309 1.0
]
|
[0.264,0.298,0.26,0.471,0.312,0.286,0.303,0.217,0.359,0.574,0.417,0.307,0.345,0.552,0.488,0.381,0.551,0.405,0.459,0.736,1.0,0.973,0.94,0.656,0.559,0.521,0.484,0.423,0.417,0.352,0.327,0.317,0.277,0.269,0.247,0.247,0.238,0.233,0.227,0.22]
|
COD
|
2221769
|
As2K3O14V3
|
data_[K12V12As8O56]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7490]
_cell_length_b [16.5600]
_cell_length_c [10.2120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3V3(AsO7)2]
_chemical_formula_sum '[K12 V12 As8 O56]'
_cell_volume [1310.4390]
_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 0.0819 0.1073 0.5429 1.0
K K1 4 0.0357 0.7500 0.8514 1.0
V V2 8 0.2018 0.0585 0.2185 1.0
V V3 4 0.2409 0.2500 0.7718 1.0
As As4 8 0.1084 0.0756 0.9050 1.0
O O5 8 0.0883 0.5366 0.1225 1.0
O O6 8 0.0950 0.5457 0.6786 1.0
O O7 8 0.1232 0.1168 0.0562 1.0
O O8 8 0.1237 0.1539 0.7961 1.0
O O9 8 0.1942 0.1445 0.2994 1.0
O O10 8 0.2205 0.5144 0.3753 1.0
O O11 4 0.0931 0.7500 0.3710 1.0
O O12 4 0.1937 0.7500 0.1193 1.0
]
|
[0.39,0.598,0.343,0.394,0.527,0.282,0.524,0.193,0.687,0.273,0.883,0.74,0.665,0.34,0.919,0.409,0.814,0.312,0.975,0.36,1.0,0.882,0.877,0.363,0.302,0.302,0.284,0.257,0.254,0.251,0.248,0.247,0.234,0.206,0.204,0.198,0.195,0.191,0.177,0.171]
|
COD
|
2209858
|
C12H28CoN2O6
|
data_[Co2H56C24N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3661]
_cell_length_b [8.5562]
_cell_length_c [12.8370]
_cell_angle_alpha [95.5550]
_cell_angle_beta [96.2440]
_cell_angle_gamma [109.6640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH28C12(NO3)2]
_chemical_formula_sum '[Co2 H56 C24 N4 O12]'
_cell_volume [851.3979]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.4448 0.1923 0.7732 1.0
H H1 2 0.0395 0.7106 0.4264 1.0
H H2 2 0.0485 0.0197 0.8021 1.0
H H3 2 0.0639 0.8837 0.8764 1.0
H H4 2 0.0756 0.7538 0.6878 1.0
H H5 2 0.0914 0.4790 0.5930 1.0
H H6 2 0.1132 0.9289 0.6432 1.0
H H7 2 0.1201 0.4487 0.1463 1.0
H H8 2 0.1300 0.6629 0.0383 1.0
H H9 2 0.1335 0.3375 0.5221 1.0
H H10 2 0.1371 0.1546 0.9773 1.0
H H11 2 0.1480 0.6233 0.2171 1.0
H H12 2 0.1809 0.0471 0.4211 1.0
H H13 2 0.2451 0.4226 0.3354 1.0
H H14 2 0.2464 0.7305 0.8383 1.0
H H15 2 0.2480 0.8338 0.6389 1.0
H H16 2 0.2660 0.3080 0.8676 1.0
H H17 2 0.2799 0.5896 0.0223 1.0
H H18 2 0.2939 0.0867 0.9900 1.0
H H19 2 0.3103 0.6205 0.3731 1.0
H H20 2 0.3180 0.8750 0.1394 1.0
H H21 2 0.3230 0.3150 0.1799 1.0
H H22 2 0.3531 0.0407 0.4854 1.0
H H23 2 0.3591 0.1977 0.4255 1.0
H H24 2 0.3831 0.8926 0.9115 1.0
H H25 2 0.4155 0.4366 0.1002 1.0
H H26 2 0.4249 0.8275 0.8002 1.0
H H27 2 0.4450 0.5248 0.3746 1.0
H H28 2 0.4781 0.5713 0.7902 1.0
C C29 2 0.0818 0.3610 0.5840 1.0
C C30 2 0.1302 0.9858 0.8483 1.0
C C31 2 0.1653 0.8587 0.6800 1.0
C C32 2 0.1747 0.3256 0.6819 1.0
C C33 2 0.2016 0.5646 0.1694 1.0
C C34 2 0.2225 0.1255 0.9394 1.0
C C35 2 0.2375 0.6546 0.0735 1.0
C C36 2 0.3050 0.0762 0.4227 1.0
C C37 2 0.3339 0.8407 0.8384 1.0
C C38 2 0.3387 0.5294 0.3368 1.0
C C39 2 0.3387 0.9883 0.3243 1.0
C C40 2 0.4097 0.4235 0.1749 1.0
N N41 2 0.2545 0.9487 0.7857 1.0
N N42 2 0.3625 0.5598 0.2274 1.0
O O43 2 0.1487 0.3785 0.7708 1.0
O O44 2 0.2567 0.9909 0.2364 1.0
O O45 2 0.2741 0.2448 0.6664 1.0
O O46 2 0.3295 0.2714 0.9011 1.0
O O47 2 0.3631 0.8191 0.1048 1.0
O O48 2 0.4507 0.9192 0.3363 1.0
]
|
[0.156,0.41,0.313,0.454,0.441,0.438,0.441,0.426,0.454,0.136,0.155,0.339,0.381,0.431,0.352,0.681,0.525,0.451,0.361,0.161,1.0,0.983,0.975,0.668,0.601,0.559,0.555,0.552,0.527,0.51,0.502,0.498,0.466,0.436,0.424,0.394,0.374,0.372,0.36,0.355]
|
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