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
|
2213333
|
C13H17N3O7S
|
data_[H34C26S2N6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7756]
_cell_length_b [7.4223]
_cell_length_c [15.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H17C13SN3O7]
_chemical_formula_sum '[H34 C26 S2 N6 O14]'
_cell_volume [796.5658]
_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 0.0070 0.1976 0.5855 1.0
H H1 2 0.0330 0.8780 0.7818 1.0
H H2 2 0.0770 0.1360 0.9896 1.0
H H3 2 0.1481 0.5653 0.8261 1.0
H H4 2 0.1622 0.7447 0.2065 1.0
H H5 2 0.2127 0.4082 0.6504 1.0
H H6 2 0.2541 0.8777 0.1417 1.0
H H7 2 0.2592 0.9253 0.2381 1.0
H H8 2 0.2879 0.8811 0.9905 1.0
H H9 2 0.3017 0.7803 0.4655 1.0
H H10 2 0.3774 0.6016 0.9349 1.0
H H11 2 0.4030 0.5080 0.1531 1.0
H H12 2 0.4052 0.0768 0.4538 1.0
H H13 2 0.4332 0.3198 0.8036 1.0
H H14 2 0.4619 0.6975 0.8559 1.0
H H15 2 0.4802 0.6984 0.2672 1.0
H H16 2 0.4844 0.3697 0.0215 1.0
C C17 2 0.0154 0.2123 0.0906 1.0
C C18 2 0.0272 0.6192 0.6413 1.0
C C19 2 0.0355 0.8159 0.4088 1.0
C C20 2 0.0875 0.4428 0.6307 1.0
C C21 2 0.1578 0.6861 0.8509 1.0
C C22 2 0.1611 0.1659 0.3910 1.0
C C23 2 0.2193 0.8654 0.4395 1.0
C C24 2 0.2668 0.8293 0.1978 1.0
C C25 2 0.2822 0.0420 0.4317 1.0
C C26 2 0.3597 0.7038 0.8972 1.0
C C27 2 0.3814 0.0503 0.8994 1.0
C C28 2 0.3888 0.8766 0.9485 1.0
C C29 2 0.4620 0.7358 0.2088 1.0
S S30 2 0.2005 0.7742 0.6883 1.0
N N31 2 0.1335 0.8191 0.7828 1.0
N N32 2 0.2416 0.3476 0.3825 1.0
N N33 2 0.4772 0.5789 0.1543 1.0
O O34 2 0.0103 0.6235 0.9796 1.0
O O35 2 0.1562 0.3029 0.1100 1.0
O O36 2 0.1880 0.9371 0.6408 1.0
O O37 2 0.2203 0.4254 0.3149 1.0
O O38 2 0.2503 0.1650 0.9099 1.0
O O39 2 0.3321 0.4111 0.4437 1.0
O O40 2 0.3834 0.6785 0.6961 1.0
]
|
[0.285,0.249,0.236,0.236,0.146,0.283,0.283,0.233,0.326,0.458,0.326,0.349,0.38,0.266,0.349,0.274,0.294,0.301,0.424,0.424,1.0,0.584,0.567,0.509,0.486,0.484,0.481,0.415,0.386,0.378,0.374,0.341,0.332,0.329,0.328,0.327,0.308,0.302,0.286,0.269]
|
COD
|
2238561
|
C24H18N2O5S
|
data_[H72C96S4N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2409]
_cell_length_b [16.1702]
_cell_length_c [16.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C24SN2O5]
_chemical_formula_sum '[H72 C96 S4 N8 O20]'
_cell_volume [2037.7651]
_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 0.0155 0.6172 0.6115 1.0
H H1 4 0.0263 0.2241 0.3006 1.0
H H2 4 0.0546 0.0696 0.7775 1.0
H H3 4 0.0684 0.2065 0.5702 1.0
H H4 4 0.0730 0.1268 0.6245 1.0
H H5 4 0.0760 0.0711 0.1243 1.0
H H6 4 0.0995 0.6404 0.3195 1.0
H H7 4 0.1603 0.5346 0.2165 1.0
H H8 4 0.2071 0.1514 0.0218 1.0
H H9 4 0.2356 0.0421 0.3806 1.0
H H10 4 0.2466 0.1781 0.6450 1.0
H H11 4 0.2934 0.5631 0.8023 1.0
H H12 4 0.3309 0.2434 0.3637 1.0
H H13 4 0.3568 0.6944 0.8587 1.0
H H14 4 0.3679 0.7250 0.9963 1.0
H H15 4 0.3794 0.0897 0.1857 1.0
H H16 4 0.4493 0.0668 0.7559 1.0
H H17 4 0.4984 0.1316 0.0448 1.0
C C18 4 0.0228 0.1471 0.2061 1.0
C C19 4 0.0978 0.1976 0.2774 1.0
C C20 4 0.1027 0.1109 0.8972 1.0
C C21 4 0.1275 0.1061 0.1720 1.0
C C22 4 0.1381 0.1595 0.5995 1.0
C C23 4 0.1455 0.0821 0.8310 1.0
C C24 4 0.1787 0.1089 0.5359 1.0
C C25 4 0.2357 0.1306 0.9772 1.0
C C26 4 0.2412 0.0221 0.5525 1.0
C C27 4 0.2489 0.5080 0.2052 1.0
C C28 4 0.2628 0.5108 0.9042 1.0
C C29 4 0.2668 0.5270 0.1231 1.0
C C30 4 0.2702 0.5279 0.9876 1.0
C C31 4 0.2795 0.2093 0.3152 1.0
C C32 4 0.2966 0.5738 0.8577 1.0
C C33 4 0.3082 0.1171 0.2085 1.0
C C34 4 0.3095 0.6078 0.0206 1.0
C C35 4 0.3206 0.0708 0.8408 1.0
C C36 4 0.3351 0.6530 0.8918 1.0
C C37 4 0.3423 0.6718 0.9736 1.0
C C38 4 0.3524 0.0449 0.7638 1.0
C C39 4 0.3826 0.1693 0.2794 1.0
C C40 4 0.4089 0.1194 0.9907 1.0
C C41 4 0.4509 0.0898 0.9235 1.0
S S42 4 0.3876 0.6845 0.1771 1.0
N N43 4 0.3037 0.6082 0.1041 1.0
N N44 4 0.3607 0.5781 0.5565 1.0
O O45 4 0.1519 0.1386 0.4663 1.0
O O46 4 0.2539 0.6033 0.4868 1.0
O O47 4 0.3173 0.5442 0.6092 1.0
O O48 4 0.3258 0.6713 0.2440 1.0
O O49 4 0.3462 0.7408 0.6284 1.0
]
|
[0.27,0.272,0.266,0.409,0.224,0.258,0.33,0.241,0.268,0.481,0.134,0.221,0.525,0.289,0.137,0.269,0.313,0.451,0.25,0.154,1.0,0.602,0.506,0.468,0.458,0.441,0.339,0.272,0.248,0.239,0.22,0.207,0.197,0.172,0.171,0.156,0.151,0.151,0.15,0.148]
|
COD
|
2242533
|
C8H20N4O6
|
data_[H160C64N32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.4750]
_cell_length_b [16.8840]
_cell_length_c [15.5140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C4N2O3]
_chemical_formula_sum '[H160 C64 N32 O48]'
_cell_volume [2743.8045]
_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 0.0168 0.0316 0.3016 1.0
H H1 8 0.0174 0.1923 0.1510 1.0
H H2 8 0.0290 0.5590 0.6900 1.0
H H3 8 0.0340 0.6780 0.9840 1.0
H H4 8 0.0432 0.0503 0.1066 1.0
H H5 8 0.0500 0.0800 0.8890 1.0
H H6 8 0.0512 0.7390 0.6343 1.0
H H7 8 0.0614 0.0727 0.4458 1.0
H H8 8 0.0662 0.2437 0.3058 1.0
H H9 8 0.0690 0.1550 0.5570 1.0
H H10 8 0.0740 0.2300 0.5020 1.0
H H11 8 0.0979 0.7107 0.7796 1.0
H H12 8 0.1010 0.0580 0.8060 1.0
H H13 8 0.1030 0.5436 0.4138 1.0
H H14 8 0.1037 0.6279 0.1305 1.0
H H15 8 0.1070 0.0965 0.2626 1.0
H H16 8 0.1264 0.6845 0.3759 1.0
H H17 8 0.1549 0.5819 0.2768 1.0
H H18 8 0.1558 0.1377 0.4123 1.0
H H19 8 0.1920 0.7259 0.2417 1.0
C C20 8 0.0166 0.6416 0.1480 1.0
C C21 8 0.0197 0.7269 0.1799 1.0
C C22 8 0.0200 0.0856 0.2804 1.0
C C23 8 0.0393 0.5372 0.3689 1.0
C C24 8 0.0673 0.6791 0.3282 1.0
C C25 8 0.0679 0.1278 0.4289 1.0
C C26 8 0.0681 0.5935 0.2968 1.0
C C27 8 0.1040 0.7355 0.2581 1.0
N N28 8 0.0366 0.1776 0.5032 1.0
N N29 8 0.0381 0.0463 0.8402 1.0
N N30 8 0.2128 0.1535 0.9776 1.0
N N31 8 0.2219 0.0905 0.6598 1.0
O O32 8 0.0935 0.1521 0.9755 1.0
O O33 8 0.1078 0.1097 0.6649 1.0
O O34 8 0.2195 0.6012 0.5922 1.0
O O35 8 0.2248 0.5622 0.7237 1.0
O O36 8 0.2259 0.5948 0.9586 1.0
O O37 8 0.2335 0.7149 0.9996 1.0
]
|
[0.255,0.236,0.235,0.38,0.403,0.353,0.221,0.261,0.266,0.385,0.307,0.231,0.172,0.188,0.373,0.252,0.582,0.216,0.281,0.269,1.0,0.967,0.944,0.601,0.519,0.504,0.401,0.39,0.333,0.329,0.319,0.283,0.266,0.234,0.224,0.201,0.199,0.187,0.183,0.174]
|
COD
|
2016545
|
C29H47NO3
|
data_[H188C116N4O12]
loop_
_atom_type_symbol
_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 [10.0260]
_cell_length_b [7.4403]
_cell_length_c [35.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H47C29NO3]
_chemical_formula_sum '[H188 C116 N4 O12]'
_cell_volume [2636.5230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0107 0.0095 0.1613 1.0
H H1 4 0.0202 0.4984 0.9565 1.0
H H2 4 0.0230 0.7709 0.4228 1.0
H H3 4 0.0274 0.3219 0.7595 1.0
H H4 4 0.0315 0.3781 0.3138 1.0
H H5 4 0.0392 0.0157 0.7816 1.0
H H6 4 0.0394 0.9828 0.8815 1.0
H H7 4 0.0433 0.3159 0.0584 1.0
H H8 4 0.0484 0.4272 0.6271 1.0
H H9 4 0.0549 0.9957 0.2806 1.0
H H10 4 0.0653 0.7320 0.9107 1.0
H H11 4 0.0711 0.6023 0.5765 1.0
H H12 4 0.0763 0.0739 0.5915 1.0
H H13 4 0.0782 0.3767 0.8199 1.0
H H14 4 0.0900 0.3970 0.1484 1.0
H H15 4 0.0930 0.0618 0.7187 1.0
H H16 4 0.0933 0.7377 0.1469 1.0
H H17 4 0.1001 0.0582 0.3427 1.0
H H18 4 0.1041 0.6512 0.2963 1.0
H H19 4 0.1092 0.3765 0.5188 0.47
H H20 4 0.1120 0.5340 0.0961 1.0
H H21 4 0.1164 0.4078 0.2402 1.0
H H22 4 0.1169 0.9549 0.3813 1.0
H H23 4 0.1197 0.4287 0.6958 1.0
H H24 4 0.1263 0.5884 0.7537 1.0
H H25 4 0.1363 0.1013 0.6571 1.0
H H26 4 0.1378 0.9514 0.8504 1.0
H H27 4 0.1401 0.1394 0.9761 1.0
H H28 4 0.1405 0.6585 0.8174 1.0
H H29 4 0.1481 0.3216 0.5247 0.53
H H30 4 0.1541 0.2437 0.9145 1.0
H H31 4 0.1590 0.9280 0.0759 1.0
H H32 4 0.1616 0.7790 0.7022 1.0
H H33 4 0.1616 0.8970 0.7727 1.0
H H34 4 0.1668 0.8675 0.3450 1.0
H H35 4 0.1772 0.8884 0.2103 1.0
H H36 4 0.1961 0.7955 0.2501 1.0
H H37 4 0.1983 0.7907 0.4777 0.53
H H38 4 0.2040 0.6811 0.2133 1.0
H H39 4 0.2060 0.3170 0.9928 1.0
H H40 4 0.2078 0.4918 0.8686 1.0
H H41 4 0.2100 0.6826 0.0294 1.0
H H42 4 0.2328 0.0955 0.5985 1.0
H H43 4 0.2362 0.1743 0.1143 1.0
H H44 4 0.2365 0.9405 0.6561 1.0
H H45 4 0.2366 0.2540 0.5253 0.47
H H46 4 0.2389 0.0653 0.0531 1.0
H H47 4 0.2414 0.2812 0.4046 1.0
H H48 4 0.2419 0.4853 0.5184 0.53
H H49 4 0.2474 0.9622 0.4793 0.47
C C50 4 0.0029 0.4524 0.8100 1.0
C C51 4 0.0046 0.7416 0.8536 1.0
C C52 4 0.0072 0.6329 0.2916 1.0
C C53 4 0.0082 0.7463 0.2222 1.0
C C54 4 0.0189 0.4105 0.9363 1.0
C C55 4 0.0217 0.4253 0.2326 1.0
C C56 4 0.0283 0.5967 0.7504 1.0
C C57 4 0.0337 0.4737 0.6849 1.0
C C58 4 0.0381 0.9599 0.7244 1.0
C C59 4 0.0392 0.8546 0.6550 1.0
C C60 4 0.0425 0.6549 0.8160 1.0
C C61 4 0.0436 0.5213 0.6442 1.0
C C62 4 0.0459 0.6857 0.6308 1.0
C C63 4 0.0467 0.9399 0.8563 1.0
C C64 4 0.0586 0.7165 0.5889 1.0
C C65 4 0.0633 0.6437 0.8902 1.0
C C66 4 0.0656 0.8048 0.6977 1.0
C C67 4 0.0661 0.9148 0.7667 1.0
C C68 4 0.0992 0.9420 0.3544 1.0
C C69 4 0.1508 0.9864 0.6452 1.0
C C70 4 0.1578 0.3316 0.9352 1.0
C C71 4 0.1580 0.0172 0.6025 1.0
C C72 4 0.1609 0.7811 0.2241 1.0
C C73 4 0.1760 0.8378 0.5841 1.0
C C74 4 0.1995 0.3592 0.5127 0.47
C C75 4 0.1997 0.3354 0.4700 1.0
C C76 4 0.2026 0.2335 0.9721 1.0
C C77 4 0.2044 0.5745 0.8896 1.0
C C78 4 0.2252 0.3606 0.5128 0.53
C C79 4 0.2469 0.9790 0.0737 1.0
N N80 4 0.0267 0.4965 0.0998 1.0
O O81 4 0.0989 0.3370 0.4493 0.53
O O82 4 0.1120 0.2510 0.4525 0.47
O O83 4 0.1154 0.3972 0.1734 1.0
O O84 4 0.1838 0.8628 0.5433 1.0
]
|
[0.334,0.333,0.341,0.197,0.2,0.217,0.333,0.483,0.332,0.69,0.485,0.358,0.267,0.426,0.284,0.339,0.247,0.271,0.345,0.884,1.0,0.559,0.417,0.367,0.323,0.318,0.317,0.237,0.212,0.195,0.182,0.172,0.151,0.145,0.14,0.132,0.13,0.129,0.123,0.119]
|
COD
|
2013751
|
C15H26La2O17
|
data_[La8H104C60O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4380]
_cell_length_b [13.8690]
_cell_length_c [15.9505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2H26C15O17]
_chemical_formula_sum '[La8 H104 C60 O68]'
_cell_volume [2334.3393]
_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
[
La La0 4 0.1263 0.5966 0.1239 1.0
La La1 4 0.3204 0.5734 0.4063 1.0
H H2 4 0.0074 0.1916 0.7556 1.0
H H3 4 0.0150 0.0720 0.9560 1.0
H H4 4 0.0240 0.1130 0.0370 1.0
H H5 4 0.0842 0.2375 0.6399 1.0
H H6 4 0.0950 0.6180 0.9290 1.0
H H7 4 0.1010 0.6920 0.6050 1.0
H H8 4 0.1356 0.1316 0.2863 1.0
H H9 4 0.1427 0.0998 0.1940 1.0
H H10 4 0.1493 0.1865 0.8244 1.0
H H11 4 0.2020 0.6730 0.9670 1.0
H H12 4 0.2060 0.0970 0.9730 1.0
H H13 4 0.2198 0.2463 0.7167 1.0
H H14 4 0.2240 0.6990 0.6140 1.0
H H15 4 0.3119 0.5012 0.7155 1.0
H H16 4 0.3189 0.1987 0.5697 1.0
H H17 4 0.3241 0.1858 0.4259 1.0
H H18 4 0.3290 0.1220 0.9840 1.0
H H19 4 0.3318 0.0732 0.4337 1.0
H H20 4 0.3410 0.0875 0.5856 1.0
H H21 4 0.4076 0.1497 0.2599 1.0
H H22 4 0.4195 0.5053 0.8128 1.0
H H23 4 0.4199 0.1142 0.1703 1.0
H H24 4 0.4393 0.6414 0.7359 1.0
H H25 4 0.4432 0.0757 0.7510 1.0
H H26 4 0.4656 0.5918 0.9450 1.0
H H27 4 0.4698 0.6185 0.0413 1.0
C C28 4 0.0388 0.6236 0.3169 1.0
C C29 4 0.0935 0.1795 0.7610 1.0
C C30 4 0.1014 0.1435 0.2214 1.0
C C31 4 0.1033 0.0795 0.7301 1.0
C C32 4 0.1299 0.2476 0.2036 1.0
C C33 4 0.1608 0.1201 0.5011 1.0
C C34 4 0.3010 0.1363 0.5400 1.0
C C35 4 0.3580 0.1327 0.4678 1.0
C C36 4 0.4030 0.0027 0.2488 1.0
C C37 4 0.4117 0.6111 0.2205 1.0
C C38 4 0.4293 0.5787 0.6174 1.0
C C39 4 0.4408 0.7342 0.9588 1.0
C C40 4 0.4468 0.1018 0.2349 1.0
C C41 4 0.4655 0.5806 0.7186 1.0
C C42 4 0.4984 0.6382 0.9940 1.0
O O43 4 0.0066 0.0384 0.6737 1.0
O O44 4 0.0543 0.1144 0.9940 1.0
O O45 4 0.0894 0.5847 0.3940 1.0
O O46 4 0.0915 0.1714 0.4351 1.0
O O47 4 0.1062 0.6467 0.2726 1.0
O O48 4 0.1120 0.0559 0.5327 1.0
O O49 4 0.1376 0.6498 0.9747 1.0
O O50 4 0.1676 0.7214 0.6298 1.0
O O51 4 0.1999 0.6134 0.7828 1.0
O O52 4 0.2104 0.0365 0.7579 1.0
O O53 4 0.2713 0.0837 0.9668 1.0
O O54 4 0.3214 0.7408 0.9241 1.0
O O55 4 0.3295 0.6204 0.5666 1.0
O O56 4 0.3472 0.6343 0.2671 1.0
O O57 4 0.3572 0.5927 0.1372 1.0
O O58 4 0.4905 0.1928 0.0340 1.0
O O59 4 0.4963 0.5319 0.5839 1.0
]
|
[0.285,0.433,0.476,0.435,0.269,0.258,0.442,0.49,0.482,0.329,0.552,0.263,0.377,0.515,0.516,0.505,0.494,0.515,0.416,0.813,1.0,0.784,0.757,0.756,0.691,0.676,0.656,0.65,0.647,0.633,0.6,0.587,0.587,0.574,0.549,0.548,0.521,0.499,0.497,0.497]
|
COD
|
2237492
|
C14H14BrNO5
|
data_[H56C56Br4N4O20]
loop_
_atom_type_symbol
_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 [14.1960]
_cell_length_b [4.8050]
_cell_length_c [22.1280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C14BrNO5]
_chemical_formula_sum '[H56 C56 Br4 N4 O20]'
_cell_volume [1509.2922]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0132 0.2177 0.9680 1.0
H H1 4 0.0154 0.1555 0.3667 1.0
H H2 4 0.0237 0.6096 0.9076 1.0
H H3 4 0.1022 0.0906 0.9365 1.0
H H4 4 0.1136 0.0126 0.3768 1.0
H H5 4 0.1394 0.5185 0.6563 1.0
H H6 4 0.2360 0.6140 0.0551 1.0
H H7 4 0.2830 0.1055 0.9276 0.48
H H8 4 0.2934 0.7045 0.2968 1.0
H H9 4 0.3026 0.1818 0.8812 0.52
H H10 4 0.3030 0.5406 0.4330 0.52
H H11 4 0.3130 0.0919 0.4096 0.48
H H12 4 0.3235 0.2275 0.4481 0.52
H H13 4 0.3325 0.1591 0.8657 0.48
H H14 4 0.4204 0.5228 0.7691 1.0
H H15 4 0.4213 0.2344 0.9777 0.48
H H16 4 0.4341 0.5801 0.3841 0.52
H H17 4 0.4399 0.5219 0.4344 0.48
H H18 4 0.4556 0.0332 0.9489 0.52
C C19 4 0.0547 0.0582 0.3952 1.0
C C20 4 0.0721 0.2372 0.4486 1.0
C C21 4 0.1724 0.2280 0.5351 1.0
C C22 4 0.1954 0.5175 0.6785 1.0
C C23 4 0.2061 0.6782 0.7292 1.0
C C24 4 0.2708 0.1468 0.1612 1.0
C C25 4 0.2883 0.1515 0.6145 1.0
C C26 4 0.2889 0.6822 0.7629 1.0
C C27 4 0.3317 0.1270 0.9187 0.52
C C28 4 0.3527 0.1424 0.1957 1.0
C C29 4 0.3644 0.5218 0.7469 1.0
C C30 4 0.3765 0.0536 0.6242 1.0
C C31 4 0.4280 0.0820 0.9100 0.52
C C32 4 0.4290 0.6488 0.0897 1.0
C C33 4 0.3296 0.2150 0.9074 0.48
C C34 4 0.4206 0.1720 0.9361 0.48
Br Br35 4 0.1049 0.5938 0.2545 1.0
N N36 4 0.2276 0.0576 0.5690 1.0
O O37 4 0.1331 0.0840 0.4899 1.0
O O38 4 0.1606 0.0283 0.0439 1.0
O O39 4 0.3952 0.7247 0.5480 1.0
O O40 4 0.4185 0.1771 0.6739 1.0
O O41 4 0.4783 0.1530 0.3980 0.48
O O42 4 0.4862 0.1950 0.3839 0.52
]
|
[0.444,0.432,0.268,0.272,0.911,0.886,0.282,0.272,0.224,0.417,0.893,0.444,0.942,0.66,0.668,0.192,0.235,0.481,0.178,0.911,1.0,0.962,0.817,0.77,0.717,0.575,0.555,0.529,0.512,0.475,0.421,0.381,0.368,0.322,0.32,0.311,0.301,0.297,0.289,0.284]
|
COD
|
2232587
|
C13H14ClNO3S
|
data_[H28C26S2N2Cl2O6]
loop_
_atom_type_symbol
_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 [5.7253]
_cell_length_b [7.5160]
_cell_length_c [15.7642]
_cell_angle_alpha [95.1660]
_cell_angle_beta [96.1480]
_cell_angle_gamma [92.3530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13SNClO3]
_chemical_formula_sum '[H28 C26 S2 N2 Cl2 O6]'
_cell_volume [670.8327]
_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 0.1123 0.5896 0.1391 1.0
H H1 2 0.1230 0.7300 0.4992 1.0
H H2 2 0.1362 0.1736 0.7530 1.0
H H3 2 0.1614 0.1039 0.4261 1.0
H H4 2 0.2014 0.6966 0.8263 1.0
H H5 2 0.2057 0.6079 0.9944 1.0
H H6 2 0.2326 0.6001 0.2858 1.0
H H7 2 0.2615 0.1818 0.8993 1.0
H H8 2 0.2628 0.8191 0.0002 1.0
H H9 2 0.3230 0.6460 0.5467 1.0
H H10 2 0.3290 0.8434 0.5411 1.0
H H11 2 0.3353 0.0593 0.2979 1.0
H H12 2 0.3764 0.6553 0.6985 1.0
H H13 2 0.4601 0.6835 0.9773 1.0
C C14 2 0.0816 0.1781 0.2254 1.0
C C15 2 0.0887 0.1443 0.3748 1.0
C C16 2 0.1203 0.7701 0.6253 1.0
C C17 2 0.1287 0.7370 0.7750 1.0
C C18 2 0.1916 0.1178 0.2990 1.0
C C19 2 0.2313 0.7119 0.6995 1.0
C C20 2 0.2646 0.6388 0.1610 1.0
C C21 2 0.2894 0.2211 0.7749 1.0
C C22 2 0.3278 0.7036 0.0110 1.0
C C23 2 0.3357 0.6439 0.2482 1.0
C C24 2 0.3644 0.2263 0.8618 1.0
C C25 2 0.4120 0.7044 0.1051 1.0
C C26 2 0.4405 0.2861 0.7203 1.0
S S27 2 0.3523 0.2725 0.6088 1.0
N N28 2 0.2327 0.7450 0.5463 1.0
Cl Cl29 2 0.2094 0.1443 0.1304 1.0
O O30 2 0.0968 0.2804 0.5990 1.0
O O31 2 0.4324 0.1031 0.5730 1.0
O O32 2 0.4718 0.4241 0.5775 1.0
]
|
[0.264,0.226,0.223,0.57,0.317,0.338,0.266,0.325,0.554,0.241,0.31,0.22,0.337,0.366,0.369,0.449,0.571,0.593,0.56,0.203,1.0,0.695,0.522,0.427,0.423,0.4,0.39,0.356,0.356,0.321,0.287,0.264,0.256,0.253,0.244,0.228,0.223,0.218,0.208,0.202]
|
COD
|
2216921
|
C18H18O3
|
data_[H144C144O24]
loop_
_atom_type_symbol
_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 [Fdd2]
_cell_length_a [17.5150]
_cell_length_b [29.6600]
_cell_length_c [5.7680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H6C6O]
_chemical_formula_sum '[H144 C144 O24]'
_cell_volume [2996.4466]
_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 16 0.0090 0.3461 0.8021 1.0
H H1 16 0.0139 0.1083 0.7254 1.0
H H2 16 0.0567 0.3969 0.0604 1.0
H H3 16 0.0596 0.1219 0.3622 1.0
H H4 16 0.0609 0.0310 0.4615 1.0
H H5 16 0.0830 0.2587 0.9169 1.0
H H6 16 0.0855 0.3549 0.3884 1.0
H H7 16 0.1008 0.4345 0.4955 1.0
H H8 16 0.1011 0.3280 0.1591 1.0
C C9 16 0.0203 0.3755 0.1225 1.0
C C10 16 0.0255 0.1447 0.4247 1.0
C C11 16 0.0515 0.2073 0.7070 1.0
C C12 16 0.0613 0.3409 0.2553 1.0
C C13 16 0.0687 0.4854 0.7029 1.0
C C14 16 0.0718 0.1849 0.5025 1.0
C C15 16 0.0900 0.0070 0.4073 1.0
C C16 16 0.0961 0.2434 0.7817 1.0
C C17 16 0.1140 0.4495 0.6313 1.0
O O18 16 0.0116 0.3054 0.3338 1.0
O O19 8 0.0000 0.0000 0.0623 1.0
]
|
[0.692,0.675,0.333,0.775,0.866,0.556,0.262,0.495,0.458,0.94,0.529,0.369,0.183,0.8,0.994,0.576,0.369,0.898,0.723,0.775,1.0,0.908,0.839,0.515,0.483,0.467,0.353,0.343,0.28,0.236,0.232,0.175,0.172,0.171,0.132,0.126,0.11,0.103,0.1,0.093]
|
COD
|
2224577
|
C10H18O2Sn
|
data_[Sn4H72C40O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3022]
_cell_length_b [9.8469]
_cell_length_c [13.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH18(C5O)2]
_chemical_formula_sum '[Sn4 H72 C40 O8]'
_cell_volume [1252.0894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0635 0.5982 0.7392 1.0
H H1 4 0.0066 0.5455 0.9031 1.0
H H2 4 0.0700 0.5486 0.4511 1.0
H H3 4 0.1208 0.6581 0.9523 1.0
H H4 4 0.1489 0.0896 0.9747 1.0
H H5 4 0.1533 0.6642 0.2212 1.0
H H6 4 0.1611 0.5057 0.9528 1.0
H H7 4 0.1675 0.5244 0.4006 1.0
H H8 4 0.1831 0.7333 0.6456 1.0
H H9 4 0.2223 0.1806 0.6191 1.0
H H10 4 0.2614 0.1255 0.8085 1.0
H H11 4 0.2808 0.7384 0.7840 1.0
H H12 4 0.3414 0.2117 0.1764 1.0
H H13 4 0.3675 0.0051 0.6894 1.0
H H14 4 0.3820 0.6437 0.5097 1.0
H H15 4 0.3991 0.5275 0.6603 1.0
H H16 4 0.4226 0.2451 0.9687 1.0
H H17 4 0.4471 0.1077 0.6551 1.0
H H18 4 0.4529 0.1627 0.3875 1.0
C C19 4 0.0918 0.5735 0.9101 1.0
C C20 4 0.1035 0.0177 0.9183 1.0
C C21 4 0.1860 0.1817 0.2769 1.0
C C22 4 0.1871 0.7468 0.7198 1.0
C C23 4 0.2909 0.2138 0.7948 1.0
C C24 4 0.3100 0.2020 0.6895 1.0
C C25 4 0.4141 0.0922 0.7094 1.0
C C26 4 0.4284 0.2458 0.8974 1.0
C C27 4 0.4601 0.6532 0.5847 1.0
C C28 4 0.4713 0.5848 0.6741 1.0
O O29 4 0.0809 0.2118 0.2795 1.0
O O30 4 0.2081 0.0589 0.2585 1.0
]
|
[0.175,0.236,0.133,0.571,0.353,0.457,0.133,0.251,0.311,0.558,0.251,0.5,0.282,0.692,0.45,0.539,0.282,0.45,0.267,0.558,1.0,0.398,0.366,0.35,0.327,0.297,0.294,0.294,0.272,0.266,0.262,0.249,0.228,0.226,0.219,0.213,0.191,0.188,0.167,0.164]
|
COD
|
2212340
|
C14H8Cl5O3PS
|
data_[P2H16C28S2Cl10O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [9.4022]
_cell_length_b [10.6065]
_cell_length_c [10.6577]
_cell_angle_alpha [100.6940]
_cell_angle_beta [101.5160]
_cell_angle_gamma [112.1660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH8C14SCl5O3]
_chemical_formula_sum '[P2 H16 C28 S2 Cl10 O6]'
_cell_volume [923.7519]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.1703 0.5043 0.2633 1.0
H H1 2 0.0520 0.9910 0.4130 1.0
H H2 2 0.1090 0.1990 0.1370 1.0
H H3 2 0.1680 0.5460 0.9550 1.0
H H4 2 0.1840 0.8580 0.4690 1.0
H H5 2 0.2240 0.0380 0.1210 1.0
H H6 2 0.2470 0.3530 0.9090 1.0
H H7 2 0.3620 0.3640 0.5080 1.0
H H8 2 0.4870 0.2090 0.5060 1.0
C C9 2 0.0213 0.8976 0.3577 1.0
C C10 2 0.0560 0.6857 0.3254 1.0
C C11 2 0.0760 0.3812 0.7886 1.0
C C12 2 0.1052 0.8248 0.3986 1.0
C C13 2 0.1106 0.1669 0.7546 1.0
C C14 2 0.1253 0.5308 0.8669 1.0
C C15 2 0.1589 0.3041 0.8286 1.0
C C16 2 0.1879 0.1978 0.2068 1.0
C C17 2 0.2303 0.2973 0.3266 1.0
C C18 2 0.2576 0.1041 0.1980 1.0
C C19 2 0.2578 0.6450 0.8307 1.0
C C20 2 0.3377 0.3018 0.4368 1.0
C C21 2 0.3659 0.1099 0.3081 1.0
C C22 2 0.4067 0.2088 0.4275 1.0
S S23 2 0.3593 0.5779 0.2095 1.0
Cl Cl24 2 0.2009 0.6362 0.6600 1.0
Cl Cl25 2 0.2156 0.0716 0.8037 1.0
Cl Cl26 2 0.3024 0.8150 0.9302 1.0
Cl Cl27 2 0.4325 0.6158 0.8641 1.0
Cl Cl28 2 0.4520 0.9911 0.2959 1.0
O O29 2 0.0107 0.4354 0.1415 1.0
O O30 2 0.1418 0.6116 0.3689 1.0
O O31 2 0.1585 0.3910 0.3419 1.0
]
|
[0.281,0.197,0.285,0.344,0.325,0.197,0.422,0.242,0.328,0.312,0.463,0.556,0.285,0.364,0.283,0.298,0.58,0.495,0.362,0.524,1.0,0.674,0.621,0.488,0.445,0.414,0.345,0.255,0.229,0.225,0.202,0.196,0.183,0.179,0.167,0.164,0.157,0.157,0.157,0.15]
|
COD
|
2223523
|
C6H7NO6S
|
data_[H28C24S4N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3816]
_cell_length_b [11.4390]
_cell_length_c [9.4057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6SNO6]
_chemical_formula_sum '[H28 C24 S4 N4 O24]'
_cell_volume [852.0438]
_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
[
H H0 4 0.0848 0.2089 0.8626 1.0
H H1 4 0.1261 0.0099 0.8825 1.0
H H2 4 0.1277 0.0137 0.4273 1.0
H H3 4 0.2654 0.6981 0.2406 1.0
H H4 4 0.2933 0.5618 0.5981 1.0
H H5 4 0.3974 0.2427 0.2865 1.0
H H6 4 0.4293 0.0420 0.2998 1.0
C C7 4 0.1557 0.1761 0.9513 1.0
C C8 4 0.1796 0.0583 0.9635 1.0
C C9 4 0.2211 0.1233 0.5641 1.0
C C10 4 0.2384 0.2462 0.0727 1.0
C C11 4 0.3416 0.1962 0.2041 1.0
C C12 4 0.3607 0.0773 0.2119 1.0
S S13 4 0.2628 0.7110 0.9376 1.0
N N14 4 0.2800 0.0128 0.0922 1.0
O O15 4 0.1135 0.6402 0.8798 1.0
O O16 4 0.1350 0.0878 0.4277 1.0
O O17 4 0.2402 0.6830 0.3289 1.0
O O18 4 0.2705 0.7306 0.5770 1.0
O O19 4 0.2817 0.0610 0.6705 1.0
O O20 4 0.4139 0.6510 0.9448 1.0
]
|
[0.249,0.304,0.294,0.417,0.396,0.172,0.205,0.343,0.526,0.638,0.222,0.346,0.594,0.37,0.594,0.777,0.642,0.633,0.54,0.819,1.0,0.454,0.443,0.344,0.306,0.184,0.179,0.166,0.137,0.116,0.115,0.098,0.095,0.095,0.091,0.09,0.087,0.086,0.086,0.084]
|
COD
|
2108135
|
C18H12CuN6S4
|
data_[Cu1H12C18S4N6]
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 [P-1]
_cell_length_a [7.5458]
_cell_length_b [9.0111]
_cell_length_c [9.2574]
_cell_angle_alpha [115.3340]
_cell_angle_beta [95.2230]
_cell_angle_gamma [108.5630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH12C18(S2N3)2]
_chemical_formula_sum '[Cu1 H12 C18 S4 N6]'
_cell_volume [520.0142]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.1771 0.4108 0.8543 1.0
H H2 2 0.2150 0.1493 0.7955 1.0
H H3 2 0.2642 0.6502 0.1357 1.0
H H4 2 0.3430 0.1243 0.0221 1.0
H H5 2 0.3854 0.5892 0.3378 1.0
H H6 2 0.4197 0.3462 0.2771 1.0
C C7 2 0.0967 0.2989 0.4841 1.0
C C8 2 0.1053 0.7968 0.5426 1.0
C C9 2 0.1761 0.7397 0.7712 1.0
C C10 2 0.2287 0.4017 0.9415 1.0
C C11 2 0.2375 0.8087 0.6634 1.0
C C12 2 0.2536 0.2451 0.9080 1.0
C C13 2 0.2786 0.5371 0.1039 1.0
C C14 2 0.3275 0.2266 0.0384 1.0
C C15 2 0.3513 0.5129 0.2308 1.0
S S16 2 0.1726 0.8929 0.4191 1.0
S S17 2 0.4855 0.9146 0.6988 1.0
N N18 2 0.1335 0.6908 0.8650 1.0
N N19 2 0.2601 0.3811 0.5084 1.0
N N20 2 0.3735 0.3598 0.1943 1.0
]
|
[0.245,0.362,0.392,0.435,0.4,0.647,0.572,0.562,0.28,0.591,0.445,0.565,0.629,0.419,0.464,0.435,0.932,0.683,0.549,0.568,1.0,0.79,0.789,0.568,0.559,0.552,0.497,0.495,0.483,0.479,0.42,0.404,0.401,0.393,0.383,0.377,0.368,0.363,0.36,0.353]
|
COD
|
2016683
|
C76H48Cl2FeN16O8Ru2S4
|
data_[Fe4H192Ru8C304S16N64Cl8O32.0]
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
Ru 2.2000 1.3000 0.6610
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 [P4_12_12]
_cell_length_a [13.3292]
_cell_length_b [13.3292]
_cell_length_c [41.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [FeH48Ru2C76S4N16(ClO4)2]
_chemical_formula_sum '[Fe4 H192 Ru8 C304 S16 N64 Cl8 O32.0]'
_cell_volume [7403.0524]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1749 0.1749 0.0000 1.0
Ru Ru1 8 0.0001 0.4986 0.6683 1.0
H H2 8 0.0093 0.2780 0.1946 1.0
H H3 8 0.0118 0.7958 0.2713 1.0
H H4 8 0.0147 0.1481 0.7191 1.0
H H5 8 0.0189 0.2619 0.6770 1.0
H H6 8 0.0191 0.2002 0.2445 1.0
H H7 8 0.0232 0.5396 0.5660 1.0
H H8 8 0.0327 0.2982 0.2912 1.0
H H9 8 0.0343 0.8716 0.9484 1.0
H H10 8 0.0368 0.6441 0.3090 1.0
H H11 8 0.0415 0.7502 0.0549 1.0
H H12 8 0.0458 0.8789 0.4323 1.0
H H13 8 0.0469 0.0779 0.8866 1.0
H H14 8 0.0633 0.7114 0.4463 1.0
H H15 8 0.0634 0.0721 0.4053 1.0
H H16 8 0.0680 0.7002 0.9538 1.0
H H17 8 0.0744 0.7934 0.5691 1.0
H H18 8 0.0906 0.2355 0.0846 1.0
H H19 8 0.1142 0.6420 0.8688 1.0
H H20 8 0.1174 0.1752 0.6425 1.0
H H21 8 0.1199 0.2862 0.5730 1.0
H H22 8 0.1260 0.3479 0.1255 1.0
H H23 8 0.1388 0.1514 0.1611 1.0
H H24 8 0.2262 0.2677 0.8115 1.0
H H25 8 0.2387 0.2534 0.6719 1.0
C C26 8 0.0029 0.4671 0.0449 1.0
C C27 8 0.0055 0.8250 0.9339 1.0
C C28 8 0.0065 0.2177 0.7233 1.0
C C29 8 0.0078 0.7493 0.2540 1.0
C C30 8 0.0092 0.2865 0.6982 1.0
C C31 8 0.0130 0.5809 0.2331 1.0
C C32 8 0.0132 0.3184 0.2133 1.0
C C33 8 0.0151 0.8284 0.4195 1.0
C C34 8 0.0167 0.6458 0.2599 1.0
C C35 8 0.0179 0.4745 0.2368 1.0
C C36 8 0.0198 0.2713 0.2431 1.0
C C37 8 0.0234 0.7218 0.9374 1.0
C C38 8 0.0250 0.7277 0.4278 1.0
C C39 8 0.0263 0.4333 0.2680 1.0
C C40 8 0.0271 0.3291 0.2708 1.0
C C41 8 0.0299 0.6016 0.2908 1.0
C C42 8 0.0323 0.7098 0.0735 1.0
C C43 8 0.0373 0.2691 0.0952 1.0
C C44 8 0.0397 0.1461 0.8928 1.0
C C45 8 0.0544 0.1419 0.4089 1.0
C C46 8 0.0580 0.3360 0.1198 1.0
C C47 8 0.0599 0.7487 0.5862 1.0
C C48 8 0.0618 0.8097 0.5033 1.0
C C49 8 0.0631 0.3114 0.5842 1.0
C C50 8 0.0713 0.3221 0.8850 1.0
C C51 8 0.0759 0.3705 0.6119 1.0
C C52 8 0.0831 0.3134 0.3956 1.0
C C53 8 0.0848 0.2232 0.8747 1.0
C C54 8 0.0966 0.6136 0.1171 1.0
C C55 8 0.1017 0.2126 0.3892 1.0
C C56 8 0.1109 0.6339 0.6272 1.0
C C57 8 0.1155 0.6721 0.0899 1.0
C C58 8 0.1381 0.6997 0.6028 1.0
C C59 8 0.1429 0.2057 0.8464 1.0
C C60 8 0.1655 0.1860 0.3628 1.0
C C61 8 0.1862 0.2820 0.8298 1.0
C C62 8 0.2117 0.2578 0.3456 1.0
C C63 8 0.2234 0.7749 0.3099 1.0
S S64 8 0.1562 0.8176 0.3396 1.0
S S65 8 0.1824 0.8043 0.5012 1.0
N N66 8 0.0009 0.5944 0.1286 1.0
N N67 8 0.0012 0.6148 0.2023 1.0
N N68 8 0.0123 0.4179 0.2100 1.0
N N69 8 0.0144 0.6155 0.6359 1.0
N N70 8 0.0161 0.3470 0.9113 1.0
N N71 8 0.0188 0.3465 0.4190 1.0
N N72 8 0.0262 0.1903 0.0047 1.0
N N73 8 0.2305 0.2417 0.9614 1.0
Cl Cl74 8 0.0733 0.8976 0.8264 0.586
Cl Cl75 8 0.1134 0.8651 0.8249 0.414
O O76 8 0.0152 0.0504 0.3343 0.586
O O77 8 0.0468 0.8451 0.6583 0.586
O O78 8 0.0514 0.7903 0.8372 0.414
O O79 8 0.0520 0.8734 0.6536 0.414
O O80 8 0.0584 0.9107 0.7963 0.414
O O81 8 0.0781 0.7984 0.8421 0.586
O O82 8 0.1061 0.8901 0.7933 0.586
O O83 8 0.1744 0.7938 0.6863 0.414
]
|
[0.264,0.285,0.585,0.104,0.234,0.297,0.451,0.241,0.54,0.293,0.252,0.252,0.12,0.371,0.371,0.438,0.424,0.147,0.386,0.428,1.0,0.998,0.6,0.576,0.506,0.476,0.469,0.365,0.331,0.276,0.261,0.258,0.241,0.235,0.229,0.222,0.204,0.201,0.197,0.189]
|
COD
|
2243376
|
C35H34ClCoN3PS4
|
data_[Co2P2H68C70S8N6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0954]
_cell_length_b [13.4319]
_cell_length_c [14.7905]
_cell_angle_alpha [97.0740]
_cell_angle_beta [94.6800]
_cell_angle_gamma [107.3540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoPH34C35S4N3Cl]
_chemical_formula_sum '[Co2 P2 H68 C70 S8 N6 Cl2]'
_cell_volume [1698.1471]
_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 0.3536 0.4921 0.7549 1.0
P P1 2 0.4262 0.5342 0.2222 1.0
H H2 2 0.0155 0.0816 0.1095 1.0
H H3 2 0.0198 0.4504 0.5786 1.0
H H4 2 0.0369 0.5315 0.8032 1.0
H H5 2 0.0512 0.8391 0.3829 1.0
H H6 2 0.0573 0.1422 0.3898 1.0
H H7 2 0.0582 0.3926 0.2264 1.0
H H8 2 0.0616 0.5840 0.0828 1.0
H H9 2 0.0778 0.6593 0.2455 1.0
H H10 2 0.0836 0.7866 0.1099 1.0
H H11 2 0.1398 0.5796 0.4887 1.0
H H12 2 0.1414 0.9104 0.7331 1.0
H H13 2 0.1519 0.0164 0.4474 1.0
H H14 2 0.1650 0.8814 0.9913 1.0
H H15 2 0.2179 0.5793 0.0430 1.0
H H16 2 0.2413 0.0873 0.7995 1.0
H H17 2 0.2443 0.7027 0.3058 1.0
H H18 2 0.2626 0.3691 0.1459 1.0
H H19 2 0.2722 0.9234 0.2377 1.0
H H20 2 0.2732 0.8129 0.6027 1.0
H H21 2 0.2786 0.1382 0.0907 1.0
H H22 2 0.2846 0.4599 0.3378 1.0
H H23 2 0.2989 0.9104 0.4811 1.0
H H24 2 0.3198 0.8366 0.8703 1.0
H H25 2 0.3280 0.4440 0.0724 1.0
H H26 2 0.3410 0.1027 0.2963 1.0
H H27 2 0.3427 0.1884 0.5881 1.0
H H28 2 0.3603 0.5849 0.3684 1.0
H H29 2 0.3615 0.2364 0.9749 1.0
H H30 2 0.3735 0.2925 0.4710 1.0
H H31 2 0.3913 0.0163 0.9286 1.0
H H32 2 0.4056 0.8636 0.1263 1.0
H H33 2 0.4657 0.6705 0.1308 1.0
H H34 2 0.4750 0.7191 0.2363 1.0
H H35 2 0.4921 0.9112 0.3869 1.0
C C36 2 0.0094 0.8012 0.0690 1.0
C C37 2 0.0120 0.8898 0.3585 1.0
C C38 2 0.0157 0.0700 0.3632 1.0
C C39 2 0.0253 0.5537 0.4855 1.0
C C40 2 0.0490 0.1201 0.0612 1.0
C C41 2 0.0578 0.8578 0.9985 1.0
C C42 2 0.0688 0.4627 0.2081 1.0
C C43 2 0.0716 0.9953 0.3971 1.0
C C44 2 0.1016 0.9613 0.7098 1.0
C C45 2 0.1047 0.1426 0.7155 1.0
C C46 2 0.1469 0.2341 0.9201 1.0
C C47 2 0.1612 0.0666 0.7491 1.0
C C48 2 0.1638 0.5742 0.0984 1.0
C C49 2 0.1738 0.2562 0.7543 1.0
C C50 2 0.1799 0.6475 0.2555 1.0
C C51 2 0.1977 0.2964 0.8456 1.0
C C52 2 0.2051 0.1543 0.0504 1.0
C C53 2 0.2540 0.2118 0.9811 1.0
C C54 2 0.2841 0.4417 0.1315 1.0
C C55 2 0.3048 0.5291 0.3163 1.0
C C56 2 0.3509 0.8117 0.5637 1.0
C C57 2 0.3552 0.9724 0.2159 1.0
C C58 2 0.3669 0.8702 0.4917 1.0
C C59 2 0.3962 0.0790 0.2509 1.0
C C60 2 0.4029 0.8850 0.8480 1.0
C C61 2 0.4165 0.6598 0.1876 1.0
C C62 2 0.4218 0.1890 0.5499 1.0
C C63 2 0.4309 0.6900 0.6565 1.0
C C64 2 0.4341 0.9368 0.1497 1.0
C C65 2 0.4388 0.2499 0.4793 1.0
C C66 2 0.4390 0.7333 0.7466 1.0
C C67 2 0.4452 0.9920 0.8827 1.0
C C68 2 0.4491 0.7514 0.5789 1.0
C C69 2 0.4809 0.8703 0.4355 1.0
C C70 2 0.4811 0.8479 0.7807 1.0
S S71 2 0.2301 0.3406 0.6752 1.0
S S72 2 0.2849 0.4306 0.8791 1.0
S S73 2 0.3854 0.5555 0.6275 1.0
S S74 2 0.4017 0.6501 0.8280 1.0
N N75 2 0.1384 0.4679 0.1225 1.0
N N76 2 0.1566 0.5444 0.2844 1.0
N N77 2 0.2547 0.6599 0.1715 1.0
Cl Cl78 2 0.0400 0.3577 0.4390 1.0
]
|
[0.438,0.526,0.222,0.247,0.223,0.411,0.236,0.442,0.311,0.491,0.453,0.135,0.33,0.655,0.367,0.436,0.332,0.404,0.587,0.133,1.0,0.929,0.883,0.81,0.748,0.687,0.648,0.605,0.594,0.588,0.562,0.559,0.55,0.524,0.514,0.497,0.473,0.454,0.446,0.425]
|
COD
|
2229293
|
C40H86N6O4S2Sn4
|
data_[Sn8H172C80S4N12O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.3387]
_cell_length_b [12.9885]
_cell_length_c [16.7968]
_cell_angle_alpha [81.4370]
_cell_angle_beta [83.6360]
_cell_angle_gamma [88.4740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn2H43C20SN3O2]
_chemical_formula_sum '[Sn8 H172 C80 S4 N12 O8]'
_cell_volume [2645.3249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0766 0.4106 0.5513 1.0
Sn Sn1 2 0.1849 0.6528 0.5425 1.0
Sn Sn2 2 0.3154 0.1301 0.9010 1.0
Sn Sn3 2 0.4254 0.0437 0.0774 1.0
H H4 2 0.0133 0.1549 0.1843 1.0
H H5 2 0.0303 0.9613 0.8092 1.0
H H6 2 0.0308 0.9274 0.6199 1.0
H H7 2 0.0344 0.5182 0.7128 1.0
H H8 2 0.0382 0.7682 0.1591 1.0
H H9 2 0.0447 0.8688 0.9418 1.0
H H10 2 0.0471 0.4689 0.9173 1.0
H H11 2 0.0481 0.3403 0.7069 1.0
H H12 2 0.0488 0.8863 0.1156 1.0
H H13 2 0.0648 0.5796 0.1736 1.0
H H14 2 0.0656 0.3971 0.1739 1.0
H H15 2 0.0679 0.6597 0.3274 1.0
H H16 2 0.0724 0.4715 0.3338 1.0
H H17 2 0.0779 0.0895 0.4202 1.0
H H18 2 0.0807 0.7142 0.6726 1.0
H H19 2 0.0848 0.8730 0.2528 1.0
H H20 2 0.0860 0.0595 0.3307 1.0
H H21 2 0.1000 0.1142 0.6057 1.0
H H22 2 0.1055 0.8749 0.7709 1.0
H H23 2 0.1209 0.7832 0.9032 1.0
H H24 2 0.1280 0.0669 0.8657 1.0
H H25 2 0.1298 0.0400 0.9616 1.0
H H26 2 0.1356 0.4564 0.9809 1.0
H H27 2 0.1377 0.3009 0.3866 1.0
H H28 2 0.1451 0.8045 0.0996 1.0
H H29 2 0.1472 0.3141 0.9077 1.0
H H30 2 0.1531 0.2185 0.0481 1.0
H H31 2 0.1570 0.5348 0.8979 1.0
H H32 2 0.1684 0.3924 0.8246 1.0
H H33 2 0.1695 0.8001 0.6350 1.0
H H34 2 0.1717 0.3855 0.2215 1.0
H H35 2 0.1717 0.5688 0.2203 1.0
H H36 2 0.1790 0.4449 0.1305 1.0
H H37 2 0.1818 0.7922 0.2362 1.0
H H38 2 0.1820 0.0080 0.1676 1.0
H H39 2 0.1906 0.2191 0.4526 1.0
H H40 2 0.2053 0.7166 0.7655 1.0
H H41 2 0.2107 0.1800 0.1282 1.0
H H42 2 0.2198 0.6078 0.7316 1.0
H H43 2 0.2300 0.4347 0.4313 1.0
H H44 2 0.2343 0.2081 0.2734 1.0
H H45 2 0.2389 0.8908 0.9466 1.0
H H46 2 0.2480 0.6608 0.3559 1.0
H H47 2 0.2507 0.9203 0.8502 1.0
H H48 2 0.2548 0.2807 0.0677 1.0
H H49 2 0.2550 0.9574 0.2367 1.0
H H50 2 0.2714 0.3513 0.5007 1.0
H H51 2 0.2787 0.9035 0.0772 1.0
H H52 2 0.2877 0.1264 0.3393 1.0
H H53 2 0.2975 0.7697 0.3668 1.0
H H54 2 0.3014 0.3780 0.6386 1.0
H H55 2 0.3130 0.3457 0.3226 1.0
H H56 2 0.3139 0.3675 0.9471 1.0
H H57 2 0.3161 0.6208 0.0690 1.0
H H58 2 0.3179 0.4781 0.6810 1.0
H H59 2 0.3264 0.5228 0.0211 1.0
H H60 2 0.3354 0.4416 0.8622 1.0
H H61 2 0.3354 0.6771 0.9270 1.0
H H62 2 0.3392 0.8548 0.6305 1.0
H H63 2 0.3522 0.2974 0.7941 1.0
H H64 2 0.3548 0.8613 0.1459 1.0
H H65 2 0.3563 0.5790 0.4597 1.0
H H66 2 0.3581 0.8539 0.7234 1.0
H H67 2 0.3615 0.5434 0.2731 1.0
H H68 2 0.3640 0.1943 0.2685 1.0
H H69 2 0.3657 0.2640 0.3886 1.0
H H70 2 0.3677 0.4757 0.5892 1.0
H H71 2 0.3744 0.6726 0.6446 1.0
H H72 2 0.3803 0.0677 0.5530 1.0
H H73 2 0.3856 0.6929 0.4752 1.0
H H74 2 0.3913 0.6721 0.7376 1.0
H H75 2 0.4036 0.7204 0.2579 1.0
H H76 2 0.4100 0.7868 0.0075 1.0
H H77 2 0.4106 0.9742 0.3310 1.0
H H78 2 0.4113 0.1863 0.5539 1.0
H H79 2 0.4292 0.5582 0.0603 1.0
H H80 2 0.4326 0.8473 0.8658 1.0
H H81 2 0.4351 0.5201 0.3465 1.0
H H82 2 0.4400 0.2934 0.8572 1.0
H H83 2 0.4492 0.6153 0.9189 1.0
H H84 2 0.4523 0.2125 0.1413 1.0
H H85 2 0.4575 0.8282 0.6594 1.0
H H86 2 0.4764 0.2747 0.0010 1.0
H H87 2 0.4784 0.6975 0.3305 1.0
H H88 2 0.4907 0.5589 0.2568 1.0
H H89 2 0.4945 0.8984 0.4595 1.0
C C90 2 0.0015 0.6182 0.3281 1.0
C C91 2 0.0327 0.1305 0.5840 1.0
C C92 2 0.0331 0.5177 0.2940 1.0
C C93 2 0.0447 0.0492 0.3845 1.0
C C94 2 0.0513 0.8875 0.8158 1.0
C C95 2 0.0888 0.8257 0.1400 1.0
C C96 2 0.1003 0.8579 0.8965 1.0
C C97 2 0.1037 0.5336 0.2138 1.0
C C98 2 0.1252 0.4680 0.9232 1.0
C C99 2 0.1290 0.8865 0.4538 1.0
C C100 2 0.1326 0.4311 0.1821 1.0
C C101 2 0.1424 0.8541 0.2114 1.0
C C102 2 0.1579 0.7243 0.6502 1.0
C C103 2 0.1733 0.0372 0.9088 1.0
C C104 2 0.1807 0.3812 0.8826 1.0
C C105 2 0.2005 0.9225 0.9001 1.0
C C106 2 0.2021 0.2867 0.4170 1.0
C C107 2 0.2093 0.3702 0.4686 1.0
C C108 2 0.2224 0.9443 0.1879 1.0
C C109 2 0.2228 0.2117 0.0713 1.0
C C110 2 0.2298 0.6839 0.7169 1.0
C C111 2 0.2964 0.1944 0.3052 1.0
C C112 2 0.3015 0.2779 0.3579 1.0
C C113 2 0.3023 0.3751 0.8891 1.0
C C114 2 0.3064 0.4541 0.6300 1.0
C C115 2 0.3126 0.6940 0.3709 1.0
C C116 2 0.3130 0.9228 0.1234 1.0
C C117 2 0.3287 0.6515 0.4577 1.0
C C118 2 0.3501 0.7055 0.6931 1.0
C C119 2 0.3568 0.1113 0.7143 1.0
C C120 2 0.3613 0.2869 0.8526 1.0
C C121 2 0.3649 0.5826 0.0333 1.0
C C122 2 0.3788 0.8210 0.6750 1.0
C C123 2 0.4003 0.6542 0.9550 1.0
C C124 2 0.4117 0.6757 0.3101 1.0
C C125 2 0.4260 0.5649 0.2954 1.0
C C126 2 0.4334 0.1136 0.5687 1.0
C C127 2 0.4592 0.7490 0.9708 1.0
C C128 2 0.4776 0.9524 0.3048 1.0
C C129 2 0.4965 0.8240 0.8950 1.0
S S130 2 0.2344 0.1676 0.6989 1.0
S S131 2 0.2466 0.9389 0.4738 1.0
N N132 2 0.0042 0.2228 0.5522 1.0
N N133 2 0.0462 0.9402 0.4177 1.0
N N134 2 0.0989 0.7869 0.4723 1.0
N N135 2 0.3941 0.0795 0.7854 1.0
N N136 2 0.4382 0.0914 0.6559 1.0
N N137 2 0.4996 0.0395 0.7727 1.0
O O138 2 0.0599 0.5716 0.5153 1.0
O O139 2 0.2076 0.4984 0.6026 1.0
O O140 2 0.2937 0.1489 0.0286 1.0
O O141 2 0.4369 0.0477 0.9526 1.0
]
|
[0.303,0.221,0.522,0.334,0.276,0.356,0.218,0.204,0.639,0.347,0.291,0.69,0.381,0.706,0.461,0.466,0.471,0.212,0.517,0.322,1.0,0.681,0.561,0.524,0.485,0.468,0.448,0.421,0.418,0.405,0.39,0.378,0.371,0.367,0.364,0.361,0.36,0.359,0.357,0.347]
|
COD
|
2221360
|
C40H36Cu3N6O6
|
data_[Cu12H144C160N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.6610]
_cell_length_b [13.0521]
_cell_length_c [13.3142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu3H36C40(NO)6]
_chemical_formula_sum '[Cu12 H144 C160 N24 O24]'
_cell_volume [3765.4532]
_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 8 0.1857 0.3075 0.2322 1.0
Cu Cu1 4 0.0000 0.3630 0.2500 1.0
H H2 8 0.0084 0.4344 0.9461 1.0
H H3 8 0.0180 0.1310 0.0114 1.0
H H4 8 0.0297 0.2944 0.4824 1.0
H H5 8 0.0299 0.3541 0.8812 1.0
H H6 8 0.0318 0.1765 0.9146 1.0
H H7 8 0.0366 0.1627 0.5982 1.0
H H8 8 0.0405 0.3668 0.6449 1.0
H H9 8 0.0557 0.1115 0.3574 1.0
H H10 8 0.0615 0.0493 0.1971 1.0
H H11 8 0.1117 0.2395 0.7840 1.0
H H12 8 0.1421 0.4386 0.5645 1.0
H H13 8 0.1429 0.3676 0.9171 1.0
H H14 8 0.1430 0.1478 0.5081 1.0
H H15 8 0.1557 0.0233 0.1920 1.0
H H16 8 0.1826 0.1715 0.7255 1.0
H H17 8 0.1872 0.1577 0.0689 1.0
H H18 8 0.2278 0.4733 0.7144 1.0
H H19 8 0.2452 0.4178 0.9916 1.0
C C20 8 0.0004 0.3681 0.9121 1.0
C C21 8 0.0046 0.1793 0.9521 1.0
C C22 8 0.0056 0.2872 0.9973 1.0
C C23 8 0.0643 0.3035 0.0990 1.0
C C24 8 0.0941 0.1010 0.3552 1.0
C C25 8 0.0974 0.0633 0.2585 1.0
C C26 8 0.1228 0.3758 0.3692 1.0
C C27 8 0.1462 0.1224 0.4455 1.0
C C28 8 0.1524 0.2621 0.8139 1.0
C C29 8 0.1536 0.0478 0.2561 1.0
C C30 8 0.1712 0.3376 0.8936 1.0
C C31 8 0.1804 0.4281 0.5618 1.0
C C32 8 0.1820 0.3912 0.4623 1.0
C C33 8 0.1954 0.2213 0.7800 1.0
C C34 8 0.2050 0.1064 0.4454 1.0
C C35 8 0.2091 0.0678 0.3478 1.0
C C36 8 0.2284 0.1777 0.0995 1.0
C C37 8 0.2314 0.4484 0.6518 1.0
C C38 8 0.2316 0.3676 0.9376 1.0
C C39 8 0.2393 0.3742 0.4567 1.0
N N40 8 0.0614 0.3380 0.1900 1.0
N N41 8 0.1215 0.3496 0.2723 1.0
N N42 8 0.2459 0.2504 0.1787 1.0
O O43 8 0.0718 0.3896 0.3816 1.0
O O44 8 0.1160 0.2851 0.0920 1.0
O O45 8 0.2478 0.3431 0.3698 1.0
]
|
[0.373,0.275,0.837,0.404,0.161,0.275,0.325,0.397,0.333,0.828,0.833,0.811,0.131,0.199,0.934,0.263,0.372,0.351,0.176,0.561,1.0,0.894,0.855,0.787,0.772,0.644,0.578,0.55,0.53,0.414,0.405,0.403,0.393,0.359,0.354,0.348,0.345,0.334,0.316,0.313]
|
COD
|
2300565
|
C18H17CuO6
|
data_[Cu8H136.0C144O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7935]
_cell_length_b [19.0055]
_cell_length_c [18.2997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH17(C3O)6]
_chemical_formula_sum '[Cu8 H136.0 C144 O48]'
_cell_volume [3394.1860]
_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 0.0910 0.1606 0.8051 1.0
H H1 8 0.0002 0.2089 0.0999 0.233
H H2 8 0.0083 0.2390 0.4268 0.767
H H3 8 0.0107 0.4355 0.6650 1.0
H H4 8 0.0530 0.3171 0.2048 0.767
H H5 8 0.0607 0.2100 0.1504 0.767
H H6 8 0.0666 0.0102 0.0684 1.0
H H7 8 0.0668 0.3857 0.0680 1.0
H H8 8 0.0701 0.2348 0.1783 0.233
H H9 8 0.0709 0.3306 0.3572 0.767
H H10 8 0.0739 0.3206 0.4325 0.233
H H11 8 0.0753 0.3288 0.3447 0.233
H H12 8 0.0887 0.3736 0.9357 1.0
H H13 8 0.1140 0.4772 0.2801 1.0
H H14 8 0.1217 0.0422 0.3024 0.77
H H15 8 0.1300 0.5875 0.6474 1.0
H H16 8 0.1371 0.2922 0.5491 0.77
H H17 8 0.1610 0.0224 0.4277 0.77
H H18 8 0.1898 0.0993 0.0153 1.0
H H19 8 0.2086 0.1429 0.2496 0.77
H H20 8 0.2234 0.3936 0.4964 0.77
H H21 8 0.2340 0.2740 0.8875 1.0
H H22 8 0.1142 0.2801 0.5414 0.23
H H23 8 0.1303 0.0457 0.3263 0.23
H H24 8 0.1637 0.0407 0.4537 0.23
H H25 8 0.2283 0.1398 0.2645 0.23
H H26 8 0.2313 0.3672 0.4810 0.23
C C27 8 0.0173 0.3183 0.3851 0.233
C C28 8 0.0277 0.3190 0.1514 0.767
C C29 8 0.0542 0.2469 0.1257 0.233
C C30 8 0.0599 0.7508 0.6149 0.767
C C31 8 0.0802 0.4461 0.8541 1.0
C C32 8 0.1117 0.3706 0.1159 1.0
C C33 8 0.1272 0.2557 0.6878 1.0
C C34 8 0.1313 0.0684 0.6862 1.0
C C35 8 0.1389 0.4098 0.9142 1.0
C C36 8 0.1540 0.4982 0.8217 1.0
C C37 8 0.1564 0.0217 0.0886 1.0
C C38 8 0.1690 0.3139 0.5683 0.23
C C39 8 0.1725 0.9245 0.8323 0.77
C C40 8 0.1810 0.0814 0.3530 0.23
C C41 8 0.1841 0.6735 0.0794 0.77
C C42 8 0.1880 0.6886 0.1440 0.23
C C43 8 0.1942 0.9358 0.9070 0.77
C C44 8 0.1983 0.2602 0.0891 1.0
C C45 8 0.1990 0.0794 0.4282 0.23
C C46 8 0.2005 0.3162 0.6551 0.77
C C47 8 0.2135 0.0143 0.6499 1.0
C C48 8 0.2243 0.1351 0.3009 0.77
C C49 8 0.2296 0.0743 0.0568 1.0
C C50 8 0.2340 0.3673 0.5330 0.23
C C51 8 0.2357 0.3865 0.5479 0.77
C C52 8 0.2390 0.8627 0.8165 0.23
O O53 8 0.0106 0.0805 0.6590 1.0
O O54 8 0.0326 0.2245 0.6490 1.0
O O55 8 0.1653 0.2420 0.7540 1.0
O O56 8 0.1800 0.2502 0.0126 1.0
O O57 8 0.1892 0.0980 0.7429 1.0
O O58 8 0.2374 0.3316 0.1068 1.0
]
|
[0.399,0.846,0.386,0.604,0.195,0.303,0.854,0.394,0.108,0.433,0.812,0.895,0.338,0.216,0.214,0.264,0.578,0.342,0.397,0.626,1.0,0.6,0.445,0.392,0.371,0.363,0.303,0.281,0.265,0.262,0.234,0.215,0.213,0.207,0.2,0.19,0.181,0.174,0.17,0.167]
|
COD
|
2232901
|
C22H16CdN8O6S2
|
data_[Cd4H64C88S8N32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1480]
_cell_length_b [17.2070]
_cell_length_c [17.7200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH16C22S2(N4O3)2]
_chemical_formula_sum '[Cd4 H64 C88 S8 N32 O24]'
_cell_volume [2417.8563]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0171 0.2500 1.0
H H1 8 0.0179 0.2085 0.4276 1.0
H H2 8 0.0472 0.3145 0.8504 1.0
H H3 8 0.0803 0.1945 0.6820 1.0
H H4 8 0.0828 0.4753 0.4262 1.0
H H5 8 0.1142 0.4258 0.6794 1.0
H H6 8 0.1331 0.3116 0.2676 1.0
H H7 8 0.2059 0.1860 0.0150 1.0
H H8 8 0.2317 0.3591 0.5344 1.0
C C9 8 0.0298 0.1716 0.4669 1.0
C C10 8 0.0555 0.0636 0.5849 1.0
C C11 8 0.0674 0.3111 0.6724 1.0
C C12 8 0.0927 0.1954 0.2661 1.0
C C13 8 0.0973 0.1052 0.9383 1.0
C C14 8 0.1066 0.1582 0.9977 1.0
C C15 8 0.1440 0.2399 0.6904 1.0
C C16 8 0.1656 0.3774 0.6891 1.0
C C17 8 0.1784 0.1320 0.4887 1.0
C C18 8 0.1860 0.2638 0.2793 1.0
C C19 8 0.1872 0.0770 0.5482 1.0
S S20 8 0.2339 0.4083 0.1082 1.0
N N21 8 0.1089 0.0094 0.6422 1.0
N N22 8 0.1685 0.8741 0.7814 1.0
N N23 8 0.1883 0.5292 0.9147 1.0
N N24 8 0.2355 0.4890 0.8588 1.0
O O25 8 0.1334 0.3389 0.0952 1.0
O O26 8 0.1453 0.4779 0.0735 1.0
O O27 8 0.1855 0.0792 0.8096 1.0
]
|
[0.324,0.287,0.656,0.551,0.136,0.229,0.382,0.396,0.52,0.717,0.255,0.543,0.334,0.274,0.481,0.491,0.856,0.418,0.5,0.649,1.0,0.651,0.629,0.603,0.541,0.523,0.523,0.48,0.474,0.472,0.422,0.389,0.376,0.368,0.337,0.305,0.303,0.292,0.29,0.289]
|
COD
|
2223235
|
C16H15N3O2
|
data_[H60C64N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0173]
_cell_length_b [7.9324]
_cell_length_c [18.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C16N3O2]
_chemical_formula_sum '[H60 C64 N12 O8]'
_cell_volume [1458.1842]
_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 0.0423 0.2458 0.3759 1.0
H H1 4 0.0708 0.6690 0.3745 1.0
H H2 4 0.0901 0.5029 0.5999 1.0
H H3 4 0.1073 0.1945 0.7391 1.0
H H4 4 0.1211 0.5935 0.2377 1.0
H H5 4 0.1324 0.1760 0.5649 1.0
H H6 4 0.1858 0.6375 0.6002 1.0
H H7 4 0.2345 0.6777 0.9889 1.0
H H8 4 0.2356 0.5124 0.6789 1.0
H H9 4 0.2811 0.1832 0.6420 1.0
H H10 4 0.3288 0.5832 0.4297 1.0
H H11 4 0.3408 0.0844 0.5529 1.0
H H12 4 0.3681 0.0803 0.4286 1.0
H H13 4 0.4549 0.1105 0.3428 1.0
H H14 4 0.4796 0.1259 0.7987 1.0
C C15 4 0.0410 0.1329 0.6928 1.0
C C16 4 0.0487 0.1290 0.3761 1.0
C C17 4 0.0491 0.5381 0.1920 1.0
C C18 4 0.0649 0.7141 0.8748 1.0
C C19 4 0.1559 0.0507 0.4446 1.0
C C20 4 0.1628 0.6221 0.9431 1.0
C C21 4 0.1790 0.5247 0.6168 1.0
C C22 4 0.2187 0.0972 0.0722 1.0
C C23 4 0.2189 0.2170 0.5822 1.0
C C24 4 0.2607 0.1519 0.5201 1.0
C C25 4 0.3392 0.1719 0.9391 1.0
C C26 4 0.3535 0.0131 0.9126 1.0
C C27 4 0.3776 0.1875 0.4118 1.0
C C28 4 0.4049 0.0016 0.8604 1.0
C C29 4 0.4294 0.2059 0.3601 1.0
C C30 4 0.4443 0.1383 0.8335 1.0
N N31 4 0.2575 0.0474 0.0223 1.0
N N32 4 0.2902 0.1890 0.9925 1.0
N N33 4 0.4169 0.6672 0.3320 1.0
O O34 4 0.3853 0.7113 0.8572 1.0
O O35 4 0.4597 0.6792 0.2842 1.0
]
|
[0.361,0.382,0.503,0.281,0.526,0.206,0.255,0.456,0.274,0.756,0.258,0.336,0.168,0.426,0.23,0.386,0.128,0.925,0.649,0.737,1.0,0.414,0.29,0.244,0.181,0.148,0.134,0.11,0.106,0.103,0.098,0.095,0.095,0.094,0.087,0.086,0.076,0.075,0.067,0.066]
|
COD
|
2210833
|
C24H40Cl2MnN12O2
|
data_[Mn2H80C48N24Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [8.1645]
_cell_length_b [13.4135]
_cell_length_c [16.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH40C24N12(ClO)2]
_chemical_formula_sum '[Mn2 H80 C48 N24 Cl4 O4]'
_cell_volume [1639.6171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0053 0.2459 0.9300 1.0
H H2 4 0.0066 0.5827 0.9386 1.0
H H3 4 0.0462 0.7299 0.4228 1.0
H H4 4 0.0835 0.6456 0.8148 1.0
H H5 4 0.1139 0.0220 0.5949 1.0
H H6 4 0.1187 0.6878 0.7325 1.0
H H7 4 0.1405 0.1004 0.3880 1.0
H H8 4 0.1770 0.0186 0.8376 1.0
H H9 4 0.2292 0.6165 0.2494 1.0
H H10 4 0.2745 0.0677 0.2094 1.0
H H11 4 0.2773 0.6682 0.8229 1.0
H H12 4 0.2805 0.1808 0.7610 1.0
H H13 4 0.2877 0.0726 0.4802 1.0
H H14 4 0.3150 0.6775 0.5885 1.0
H H15 4 0.3402 0.1081 0.4010 1.0
H H16 4 0.3738 0.2193 0.6981 1.0
H H17 4 0.4229 0.0806 0.0444 1.0
H H18 4 0.4295 0.2383 0.2953 1.0
H H19 4 0.4573 0.0167 0.6936 1.0
H H20 4 0.4757 0.7421 0.4878 1.0
C C21 4 0.0854 0.6841 0.3910 1.0
C C22 4 0.1218 0.2240 0.9545 1.0
C C23 4 0.1564 0.6894 0.7964 1.0
C C24 4 0.1571 0.5487 0.3440 1.0
C C25 4 0.1864 0.6229 0.2950 1.0
C C26 4 0.2571 0.1163 0.4296 1.0
C C27 4 0.3165 0.0073 0.1969 1.0
C C28 4 0.3373 0.6265 0.6303 1.0
C C29 4 0.3505 0.1341 0.0170 1.0
C C30 4 0.3903 0.2034 0.7587 1.0
C C31 4 0.4077 0.2233 0.9994 1.0
C C32 4 0.4646 0.5388 0.7511 1.0
N N33 4 0.0935 0.5874 0.4052 1.0
N N34 4 0.1405 0.7090 0.3252 1.0
N N35 4 0.1686 0.1345 0.9883 1.0
N N36 4 0.2364 0.5478 0.6204 1.0
N N37 4 0.2609 0.2200 0.4593 1.0
N N38 4 0.4769 0.6247 0.7083 1.0
Cl Cl39 4 0.2658 0.6228 0.0690 1.0
O O40 4 0.0824 0.0764 0.6024 1.0
]
|
[0.244,0.207,0.229,0.303,0.242,0.257,0.302,0.465,0.344,0.369,0.34,0.49,0.247,0.393,0.386,0.274,0.146,0.294,0.329,0.344,1.0,0.994,0.987,0.853,0.821,0.792,0.757,0.618,0.584,0.541,0.533,0.519,0.512,0.498,0.493,0.489,0.484,0.447,0.435,0.429]
|
COD
|
2209999
|
C13H19ClO8
|
data_[H76C52Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3407]
_cell_length_b [13.5532]
_cell_length_c [15.4384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C13ClO8]
_chemical_formula_sum '[H76 C52 Cl4 O32]'
_cell_volume [1535.9660]
_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 0.0198 0.7029 0.5408 1.0
H H1 4 0.0280 0.9906 0.6031 1.0
H H2 4 0.0414 0.3301 0.5759 1.0
H H3 4 0.0601 0.4390 0.4276 1.0
H H4 4 0.0651 0.7895 0.8448 1.0
H H5 4 0.0696 0.2170 0.4805 1.0
H H6 4 0.0718 0.7409 0.4481 1.0
H H7 4 0.1188 0.0344 0.2601 1.0
H H8 4 0.1327 0.3858 0.1661 1.0
H H9 4 0.1331 0.5469 0.4154 1.0
H H10 4 0.1637 0.6213 0.6961 1.0
H H11 4 0.1673 0.4007 0.6933 1.0
H H12 4 0.1697 0.9577 0.7464 1.0
H H13 4 0.1921 0.6789 0.1622 1.0
H H14 4 0.2171 0.2830 0.1898 1.0
H H15 4 0.2241 0.7035 0.5113 1.0
H H16 4 0.2332 0.5153 0.0283 1.0
H H17 4 0.2373 0.9382 0.2530 1.0
H H18 4 0.2454 0.9414 0.0174 1.0
C C19 4 0.0022 0.4974 0.9562 1.0
C C20 4 0.0403 0.1654 0.5202 1.0
C C21 4 0.0506 0.2904 0.6265 1.0
C C22 4 0.1098 0.7377 0.5075 1.0
C C23 4 0.1299 0.0675 0.5003 1.0
C C24 4 0.1312 0.8392 0.5425 1.0
C C25 4 0.1585 0.3655 0.2954 1.0
C C26 4 0.1647 0.4781 0.4128 1.0
C C27 4 0.1855 0.5435 0.9767 1.0
C C28 4 0.1898 0.3311 0.6873 1.0
C C29 4 0.2162 0.3520 0.2037 1.0
C C30 4 0.2348 0.0051 0.2734 1.0
C C31 4 0.2382 0.9910 0.8693 1.0
Cl Cl32 4 0.1780 0.2746 0.7915 1.0
O O33 4 0.0006 0.8994 0.5100 1.0
O O34 4 0.0691 0.3092 0.3361 1.0
O O35 4 0.0996 0.1926 0.6028 1.0
O O36 4 0.1093 0.0218 0.9077 1.0
O O37 4 0.1207 0.0549 0.4081 1.0
O O38 4 0.1502 0.6470 0.9815 1.0
O O39 4 0.2178 0.4530 0.3260 1.0
O O40 4 0.2441 0.8672 0.5922 1.0
]
|
[0.299,0.236,0.236,0.265,0.265,0.245,0.665,0.347,0.245,0.347,0.279,0.525,0.287,0.308,0.308,0.287,0.391,0.418,0.277,0.257,1.0,0.888,0.882,0.846,0.843,0.843,0.837,0.832,0.831,0.831,0.683,0.65,0.639,0.636,0.635,0.634,0.596,0.564,0.559,0.559]
|
COD
|
2215958
|
C16H14N2O10
|
data_[H14C16N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4840]
_cell_length_b [6.4910]
_cell_length_c [12.8200]
_cell_angle_alpha [86.7790]
_cell_angle_beta [82.9210]
_cell_angle_gamma [71.9560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C8NO5]
_chemical_formula_sum '[H14 C16 N2 O10]'
_cell_volume [430.5192]
_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 0.0190 0.4750 0.8760 1.0
H H1 2 0.0448 0.2031 0.7739 1.0
H H2 2 0.0911 0.0241 0.4208 1.0
H H3 2 0.2205 0.2464 0.5196 1.0
H H4 2 0.2520 0.3170 0.8890 1.0
H H5 2 0.2806 0.8581 0.9862 1.0
H H6 2 0.4153 0.5622 0.7422 1.0
C C7 2 0.1826 0.9400 0.2181 1.0
C C8 2 0.1906 0.1070 0.3879 1.0
C C9 2 0.2568 0.0939 0.2791 1.0
C C10 2 0.2685 0.2389 0.4474 1.0
C C11 2 0.4044 0.2211 0.2307 1.0
C C12 2 0.4209 0.3623 0.3987 1.0
C C13 2 0.4608 0.2336 0.1128 1.0
C C14 2 0.4860 0.3540 0.2904 1.0
N N15 2 0.4851 0.4945 0.5489 1.0
O O16 2 0.0028 0.1294 0.7338 1.0
O O17 2 0.1454 0.3786 0.8466 1.0
O O18 2 0.2911 0.8824 0.1308 1.0
O O19 2 0.2964 0.8542 0.9219 1.0
O O20 2 0.2965 0.3246 0.0573 1.0
]
|
[0.29,0.336,0.284,0.323,0.511,0.32,0.213,0.401,0.473,0.225,0.355,0.422,0.259,0.286,0.179,0.509,0.871,0.906,0.597,0.481,1.0,0.356,0.355,0.308,0.294,0.285,0.21,0.197,0.194,0.19,0.183,0.18,0.16,0.156,0.148,0.147,0.146,0.144,0.144,0.13]
|
COD
|
2205291
|
H60LaN7Na2O52W10
|
data_[Na8La4W40N28O208]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
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 [11.7840]
_cell_length_b [14.8380]
_cell_length_c [29.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2LaW10N7O52]
_chemical_formula_sum '[Na8 La4 W40 N28 O208]'
_cell_volume [5087.4364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1204 0.2857 0.4781 1.0
La La1 4 0.0000 0.0913 0.7500 1.0
W W2 8 0.0363 0.2389 0.8615 1.0
W W3 8 0.0860 0.0448 0.6228 1.0
W W4 8 0.1428 0.0595 0.3477 1.0
W W5 8 0.1615 0.0892 0.9336 1.0
W W6 8 0.2323 0.3658 0.1677 1.0
N N7 8 0.0506 0.4915 0.5662 1.0
N N8 8 0.1042 0.3948 0.7263 1.0
N N9 8 0.1489 0.1850 0.0710 1.0
N N10 4 0.0000 0.2100 0.2500 1.0
O O11 8 0.0001 0.3494 0.8731 1.0
O O12 8 0.0057 0.0692 0.1278 1.0
O O13 8 0.0087 0.0531 0.9380 1.0
O O14 8 0.0112 0.2266 0.6976 1.0
O O15 8 0.0583 0.2921 0.4003 1.0
O O16 8 0.0678 0.1349 0.4829 1.0
O O17 8 0.0695 0.3137 0.9995 1.0
O O18 8 0.0873 0.0436 0.2903 1.0
O O19 8 0.0930 0.0899 0.8579 1.0
O O20 8 0.0941 0.1747 0.6174 1.0
O O21 8 0.0963 0.3313 0.1779 1.0
O O22 8 0.1052 0.4958 0.3359 1.0
O O23 8 0.1075 0.2099 0.9249 1.0
O O24 8 0.1215 0.0473 0.6834 1.0
O O25 8 0.1434 0.4411 0.4788 1.0
O O26 8 0.1629 0.3315 0.2958 1.0
O O27 8 0.1893 0.1701 0.3490 1.0
O O28 8 0.1931 0.0304 0.4138 1.0
O O29 8 0.1961 0.2481 0.8469 1.0
O O30 8 0.1987 0.1329 0.7760 1.0
O O31 8 0.2070 0.1259 0.2112 1.0
O O32 8 0.2072 0.3754 0.0987 1.0
O O33 8 0.2100 0.0079 0.5996 1.0
O O34 8 0.2105 0.2822 0.5533 1.0
O O35 8 0.2144 0.0904 0.9903 1.0
O O36 8 0.2168 0.4953 0.1651 1.0
]
|
[0.932,0.355,0.476,0.359,0.612,0.531,0.684,0.599,0.84,0.66,0.404,0.548,0.391,0.341,0.751,0.797,0.835,0.805,0.814,0.777,1.0,0.982,0.969,0.793,0.746,0.639,0.603,0.526,0.506,0.496,0.481,0.478,0.474,0.454,0.448,0.442,0.434,0.421,0.401,0.4]
|
COD
|
2016041
|
C5H6Br2N2O2
|
data_[H24C20Br8N8O8]
loop_
_atom_type_symbol
_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 [Pnma]
_cell_length_a [7.9749]
_cell_length_b [7.9205]
_cell_length_c [13.3152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C5Br2(NO)2]
_chemical_formula_sum '[H24 C20 Br8 N8 O8]'
_cell_volume [841.0572]
_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 0.0899 0.0919 0.7863 1.0
H H1 8 0.1954 0.5063 0.8666 1.0
H H2 8 0.2141 0.5868 0.2780 1.0
C C3 8 0.1928 0.0910 0.8236 1.0
C C4 4 0.1337 0.7500 0.4488 1.0
C C5 4 0.1446 0.2500 0.0619 1.0
C C6 4 0.2043 0.2500 0.8870 1.0
Br Br7 4 0.0386 0.7500 0.6561 1.0
Br Br8 4 0.1483 0.7500 0.0516 1.0
N N9 4 0.0798 0.2500 0.9686 1.0
N N10 4 0.1798 0.7500 0.5473 1.0
O O11 4 0.0067 0.2500 0.5850 1.0
O O12 4 0.0750 0.2500 0.1415 1.0
]
|
[0.248,0.505,0.395,0.537,0.385,0.785,0.787,0.453,0.289,0.724,0.503,0.358,0.835,0.462,0.454,0.255,0.279,0.626,0.23,0.406,1.0,0.423,0.419,0.29,0.231,0.181,0.171,0.157,0.155,0.153,0.149,0.147,0.144,0.141,0.136,0.136,0.135,0.127,0.125,0.121]
|
COD
|
2017806
|
C20H17Cl2NO
|
data_[H136C160N8Cl16O8]
loop_
_atom_type_symbol
_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 [25.9420]
_cell_length_b [9.4027]
_cell_length_c [14.6670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C20NCl2O]
_chemical_formula_sum '[H136 C160 N8 Cl16 O8]'
_cell_volume [3441.7601]
_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 0.0159 0.1849 0.8840 1.0
H H1 8 0.0242 0.4067 0.1386 1.0
H H2 8 0.0313 0.1644 0.3234 1.0
H H3 8 0.0473 0.1121 0.4824 1.0
H H4 8 0.0630 0.4613 0.4443 1.0
H H5 8 0.0694 0.1258 0.6993 1.0
H H6 8 0.0993 0.2666 0.9585 1.0
H H7 8 0.1093 0.4645 0.2231 1.0
H H8 8 0.1323 0.0471 0.5673 1.0
H H9 8 0.1363 0.3698 0.5076 1.0
H H10 8 0.1661 0.3547 0.7860 1.0
H H11 8 0.1871 0.0156 0.2570 1.0
H H12 8 0.1900 0.2321 0.0575 1.0
H H13 8 0.1997 0.0300 0.4941 1.0
H H14 8 0.2050 0.1710 0.2892 1.0
H H15 8 0.2167 0.2887 0.5965 1.0
H H16 8 0.2315 0.1799 0.8526 1.0
C C17 8 0.0056 0.3960 0.8818 1.0
C C18 8 0.0092 0.2565 0.6374 1.0
C C19 8 0.0331 0.4981 0.6511 1.0
C C20 8 0.0587 0.4413 0.9340 1.0
C C21 8 0.0602 0.2209 0.6872 1.0
C C22 8 0.0654 0.1363 0.3584 1.0
C C23 8 0.0747 0.1061 0.4529 1.0
C C24 8 0.0841 0.4642 0.7015 1.0
C C25 8 0.0979 0.3252 0.7198 1.0
C C26 8 0.1018 0.3642 0.9689 1.0
C C27 8 0.1058 0.1253 0.3152 1.0
C C28 8 0.1252 0.0670 0.5030 1.0
C C29 8 0.1525 0.4207 0.0220 1.0
C C30 8 0.1568 0.0849 0.3634 1.0
C C31 8 0.1630 0.4347 0.5356 1.0
C C32 8 0.1656 0.0567 0.4587 1.0
C C33 8 0.1944 0.3300 0.0652 1.0
C C34 8 0.1995 0.0769 0.3119 1.0
C C35 8 0.2108 0.3860 0.5885 1.0
C C36 8 0.2412 0.3825 0.1179 1.0
N N37 8 0.2494 0.4773 0.6290 1.0
Cl Cl38 8 0.0927 0.1630 0.1948 1.0
Cl Cl39 8 0.2252 0.4757 0.3395 1.0
O O40 8 0.1474 0.2842 0.7683 1.0
]
|
[0.516,0.189,0.241,0.25,0.158,0.556,0.736,0.704,0.582,0.613,0.318,0.479,0.425,0.421,0.987,0.292,0.894,0.95,0.705,0.38,1.0,0.142,0.115,0.076,0.068,0.068,0.066,0.063,0.062,0.059,0.059,0.051,0.05,0.048,0.045,0.043,0.043,0.04,0.037,0.037]
|
COD
|
2015759
|
C11H16N4
|
data_[H128C88N32]
loop_
_atom_type_symbol
_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 [P4_12_12]
_cell_length_a [10.8271]
_cell_length_b [10.8271]
_cell_length_c [19.9208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H16C11N4]
_chemical_formula_sum '[H128 C88 N32]'
_cell_volume [2335.2376]
_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 0.0040 0.0889 0.9321 1.0
H H1 8 0.0065 0.0867 0.2087 1.0
H H2 8 0.0099 0.8333 0.9932 1.0
H H3 8 0.0137 0.6935 0.0190 1.0
H H4 8 0.0184 0.4175 0.2147 1.0
H H5 8 0.0303 0.8487 0.3617 1.0
H H6 8 0.0360 0.7868 0.6659 1.0
H H7 8 0.0621 0.6076 0.2700 1.0
H H8 8 0.0666 0.7813 0.4305 1.0
H H9 8 0.0992 0.2915 0.0298 1.0
H H10 8 0.1015 0.6451 0.1320 1.0
H H11 8 0.1081 0.3801 0.0939 1.0
H H12 8 0.1392 0.7625 0.9991 1.0
H H13 8 0.1547 0.7537 0.1782 1.0
H H14 8 0.1837 0.2567 0.5609 1.0
H H15 8 0.2139 0.2733 0.8614 1.0
C C16 8 0.0527 0.2446 0.2503 1.0
C C17 8 0.0549 0.1662 0.6237 1.0
C C18 8 0.0572 0.7729 0.0192 1.0
C C19 8 0.0575 0.8615 0.4082 1.0
C C20 8 0.0576 0.3728 0.2498 1.0
C C21 8 0.0637 0.6199 0.5506 1.0
C C22 8 0.0711 0.8186 0.0917 1.0
C C23 8 0.0748 0.3717 0.0484 1.0
C C24 8 0.1451 0.7244 0.1319 1.0
C C25 8 0.1683 0.2563 0.3541 1.0
C C26 8 0.1691 0.2092 0.6002 1.0
N N27 8 0.0024 0.1737 0.2030 1.0
N N28 8 0.0653 0.1037 0.6820 1.0
N N29 8 0.1058 0.1895 0.3051 1.0
N N30 8 0.1192 0.6768 0.6016 1.0
]
|
[0.235,0.207,0.252,0.312,0.278,0.34,0.507,0.218,0.27,0.447,0.162,0.39,0.226,0.373,0.367,0.198,0.514,0.479,0.258,0.327,1.0,0.831,0.824,0.803,0.776,0.71,0.672,0.65,0.631,0.622,0.532,0.492,0.483,0.471,0.467,0.454,0.449,0.443,0.437,0.431]
|
COD
|
2243781
|
C9H7NO2S
|
data_[H56C72S8N8O16]
loop_
_atom_type_symbol
_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 [10.4660]
_cell_length_b [12.1614]
_cell_length_c [14.7636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9SNO2]
_chemical_formula_sum '[H56 C72 S8 N8 O16]'
_cell_volume [1761.7077]
_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 0.0229 0.0615 0.3474 1.0
H H1 4 0.0381 0.0106 0.8538 1.0
H H2 4 0.0539 0.2460 0.8435 1.0
H H3 4 0.0879 0.0121 0.9670 1.0
H H4 4 0.1944 0.0125 0.9141 1.0
H H5 4 0.2096 0.5073 0.1687 1.0
H H6 4 0.2150 0.1219 0.2213 1.0
H H7 4 0.2165 0.2307 0.0530 1.0
H H8 4 0.2534 0.1009 0.3324 1.0
H H9 4 0.2776 0.0832 0.5375 1.0
H H10 4 0.3507 0.0606 0.2790 1.0
H H11 4 0.3557 0.5984 0.4177 1.0
H H12 4 0.4033 0.1036 0.0709 1.0
H H13 4 0.4365 0.5977 0.1943 1.0
C C14 4 0.0283 0.7218 0.1601 1.0
C C15 4 0.0466 0.6117 0.1587 1.0
C C16 4 0.1072 0.5146 0.4119 1.0
C C17 4 0.1092 0.6368 0.4132 1.0
C C18 4 0.1693 0.6822 0.9214 1.0
C C19 4 0.1797 0.5795 0.1674 1.0
C C20 4 0.2231 0.7073 0.4197 1.0
C C21 4 0.2632 0.6771 0.1741 1.0
C C22 4 0.2887 0.1175 0.2820 1.0
C C23 4 0.3026 0.2476 0.5548 1.0
C C24 4 0.3378 0.1419 0.5469 1.0
C C25 4 0.3479 0.6741 0.4226 1.0
C C26 4 0.3616 0.2241 0.3028 1.0
C C27 4 0.4030 0.6692 0.1848 1.0
C C28 4 0.4104 0.1794 0.0658 1.0
C C29 4 0.4699 0.7327 0.4317 1.0
C C30 4 0.4811 0.6363 0.6670 1.0
C C31 4 0.4976 0.7451 0.1838 1.0
S S32 4 0.1694 0.7047 0.6691 1.0
S S33 4 0.4971 0.6273 0.9440 1.0
N N34 4 0.0030 0.6906 0.4107 1.0
N N35 4 0.2960 0.1876 0.8099 1.0
O O36 4 0.0367 0.6945 0.9145 1.0
O O37 4 0.2201 0.5920 0.9264 1.0
O O38 4 0.3853 0.5752 0.6511 1.0
O O39 4 0.3944 0.0977 0.8298 1.0
]
|
[0.297,0.162,0.287,0.588,0.268,0.28,0.558,0.217,0.286,0.409,0.407,0.461,0.341,0.393,0.472,0.493,0.396,0.129,0.357,0.406,1.0,0.32,0.279,0.172,0.171,0.162,0.162,0.159,0.148,0.066,0.054,0.054,0.052,0.052,0.052,0.05,0.048,0.047,0.047,0.045]
|
COD
|
2231732
|
C42H42N8Ni3O6
|
data_[Ni6H84C84N16O12]
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 [P-1]
_cell_length_a [9.8660]
_cell_length_b [12.3250]
_cell_length_c [18.2400]
_cell_angle_alpha [109.3240]
_cell_angle_beta [96.4740]
_cell_angle_gamma [93.5160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni3H42C42(N4O3)2]
_chemical_formula_sum '[Ni6 H84 C84 N16 O12]'
_cell_volume [2068.1153]
_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 0.0604 0.3391 0.9476 1.0
Ni Ni1 2 0.0652 0.6708 0.5586 1.0
Ni Ni2 1 0.0000 0.0000 0.0000 1.0
Ni Ni3 1 0.0000 0.0000 0.5000 1.0
H H4 2 0.0297 0.3396 0.2078 1.0
H H5 2 0.0362 0.5112 0.6459 1.0
H H6 2 0.0401 0.8418 0.7118 1.0
H H7 2 0.0537 0.9080 0.3267 1.0
H H8 2 0.0543 0.1800 0.7974 1.0
H H9 2 0.0599 0.0961 0.1769 1.0
H H10 2 0.1563 0.3780 0.6790 1.0
H H11 2 0.1614 0.6028 0.1458 1.0
H H12 2 0.1615 0.7049 0.3258 1.0
H H13 2 0.1785 0.6700 0.8663 1.0
H H14 2 0.2053 0.4744 0.2095 1.0
H H15 2 0.2127 0.5386 0.9294 1.0
H H16 2 0.2415 0.9695 0.2149 1.0
H H17 2 0.2430 0.8879 0.4190 1.0
H H18 2 0.2678 0.4149 0.3300 1.0
H H19 2 0.2766 0.8445 0.7228 1.0
H H20 2 0.2785 0.9612 0.0882 1.0
H H21 2 0.2834 0.6506 0.3587 1.0
H H22 2 0.2897 0.2164 0.8200 1.0
H H23 2 0.2918 0.0726 0.5906 1.0
H H24 2 0.2946 0.9757 0.9535 1.0
H H25 2 0.3077 0.5584 0.5204 1.0
H H26 2 0.3124 0.7398 0.3164 1.0
H H27 2 0.3130 0.8563 0.2044 1.0
H H28 2 0.3507 0.0952 0.3982 1.0
H H29 2 0.3583 0.3322 0.6300 1.0
H H30 2 0.3609 0.7974 0.0050 1.0
H H31 2 0.3833 0.7475 0.0737 1.0
H H32 2 0.3850 0.2082 0.1365 1.0
H H33 2 0.3984 0.9698 0.2078 1.0
H H34 2 0.4021 0.4948 0.8403 1.0
H H35 2 0.4031 0.9136 0.8456 1.0
H H36 2 0.4095 0.1555 0.7133 1.0
H H37 2 0.4219 0.8984 0.5193 1.0
H H38 2 0.4300 0.6579 0.8045 1.0
H H39 2 0.4343 0.4255 0.5503 1.0
H H40 2 0.4452 0.7701 0.4739 1.0
H H41 2 0.4454 0.5301 0.0651 1.0
H H42 2 0.4667 0.3332 0.3086 1.0
H H43 2 0.4726 0.8596 0.0778 1.0
H H44 2 0.4738 0.8665 0.4374 1.0
H H45 2 0.4904 0.8286 0.6600 1.0
C C46 2 0.0156 0.3904 0.1804 1.0
C C47 2 0.0352 0.9057 0.8279 1.0
C C48 2 0.0414 0.1066 0.6813 1.0
C C49 2 0.0912 0.5474 0.1436 1.0
C C50 2 0.0938 0.8682 0.7608 1.0
C C51 2 0.1053 0.1588 0.7559 1.0
C C52 2 0.1078 0.6141 0.8625 1.0
C C53 2 0.1185 0.4712 0.1824 1.0
C C54 2 0.1188 0.4950 0.6267 1.0
C C55 2 0.1207 0.1579 0.4412 1.0
C C56 2 0.1277 0.5348 0.9004 1.0
C C57 2 0.1369 0.8261 0.0742 1.0
C C58 2 0.1747 0.7869 0.4791 1.0
C C59 2 0.1754 0.2023 0.0351 1.0
C C60 2 0.1843 0.3066 0.3802 1.0
C C61 2 0.1897 0.4141 0.6463 1.0
C C62 2 0.2116 0.2087 0.4006 1.0
C C63 2 0.2335 0.8703 0.7673 1.0
C C64 2 0.2422 0.9474 0.9041 1.0
C C65 2 0.2429 0.0946 0.6330 1.0
C C66 2 0.2437 0.1797 0.7695 1.0
C C67 2 0.2554 0.7191 0.3501 1.0
C C68 2 0.2695 0.8178 0.4284 1.0
C C69 2 0.2764 0.5225 0.5537 1.0
C C70 2 0.2773 0.8907 0.1018 1.0
C C71 2 0.2836 0.3508 0.3446 1.0
C C72 2 0.2977 0.2865 0.0652 1.0
C C73 2 0.3080 0.9108 0.8398 1.0
C C74 2 0.3087 0.3870 0.6177 1.0
C C75 2 0.3106 0.9247 0.1904 1.0
C C76 2 0.3142 0.1448 0.7061 1.0
C C77 2 0.3158 0.3851 0.0418 1.0
C C78 2 0.3333 0.1602 0.3849 1.0
C C79 2 0.3529 0.4418 0.5709 1.0
C C80 2 0.3833 0.8170 0.0608 1.0
C C81 2 0.3956 0.2736 0.1220 1.0
C C82 2 0.4023 0.3012 0.3312 1.0
C C83 2 0.4159 0.8402 0.4684 1.0
C C84 2 0.4290 0.2053 0.3502 1.0
C C85 2 0.4314 0.4649 0.0793 1.0
C C86 2 0.4767 0.5501 0.8644 1.0
C C87 2 0.4933 0.6470 0.8426 1.0
N N88 2 0.0080 0.2072 0.4603 1.0
N N89 2 0.0298 0.4533 0.8969 1.0
N N90 2 0.0431 0.8583 0.0328 1.0
N N91 2 0.0704 0.8448 0.4968 1.0
N N92 2 0.0757 0.2231 0.9887 1.0
N N93 2 0.1058 0.9445 0.8995 1.0
N N94 2 0.1065 0.0751 0.6189 1.0
N N95 2 0.1622 0.5516 0.5816 1.0
O O96 2 0.0721 0.3594 0.3903 1.0
O O97 2 0.1140 0.7333 0.0926 1.0
O O98 2 0.1519 0.0692 0.4586 1.0
O O99 2 0.1665 0.1143 0.0573 1.0
O O100 2 0.1979 0.6999 0.5019 1.0
O O101 2 0.2322 0.4081 0.9883 1.0
]
|
[0.315,0.306,0.273,0.259,0.226,0.254,0.242,0.274,0.275,0.425,0.277,0.361,0.415,0.207,0.361,0.504,0.164,0.271,0.469,0.497,1.0,0.931,0.832,0.738,0.712,0.577,0.473,0.46,0.407,0.396,0.392,0.383,0.383,0.383,0.356,0.352,0.351,0.35,0.343,0.323]
|
COD
|
2228767
|
C17H20ClNO3
|
data_[H40C34N2Cl2O6]
loop_
_atom_type_symbol
_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]
_cell_length_a [8.6159]
_cell_length_b [10.0670]
_cell_length_c [10.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H20C17NClO3]
_chemical_formula_sum '[H40 C34 N2 Cl2 O6]'
_cell_volume [833.0800]
_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 0.0053 0.2886 0.2911 1.0
H H1 2 0.0564 0.8426 0.3149 1.0
H H2 2 0.0581 0.4958 0.2150 1.0
H H3 2 0.0603 0.0566 0.0173 1.0
H H4 2 0.1170 0.5144 0.5550 1.0
H H5 2 0.1623 0.9710 0.5350 1.0
H H6 2 0.1694 0.6408 0.8649 1.0
H H7 2 0.2080 0.3686 0.8779 1.0
H H8 2 0.2268 0.7026 0.4819 1.0
H H9 2 0.2281 0.9074 0.1759 1.0
H H10 2 0.2765 0.6452 0.2133 1.0
H H11 2 0.2843 0.4162 0.7615 1.0
H H12 2 0.3204 0.5756 0.0880 1.0
H H13 2 0.3710 0.2160 0.1840 1.0
H H14 2 0.3900 0.2278 0.3990 1.0
H H15 2 0.4075 0.0182 0.7948 1.0
H H16 2 0.4220 0.0841 0.3660 1.0
H H17 2 0.4381 0.0600 0.6528 1.0
H H18 2 0.4946 0.8568 0.0638 1.0
H H19 2 0.4990 0.2664 0.7264 1.0
C C20 2 0.0113 0.7668 0.3452 1.0
C C21 2 0.0118 0.9354 0.8489 1.0
C C22 2 0.0432 0.8130 0.8037 1.0
C C23 2 0.0477 0.5725 0.4878 1.0
C C24 2 0.0813 0.9713 0.9868 1.0
C C25 2 0.1130 0.6837 0.4441 1.0
C C26 2 0.1177 0.0464 0.5664 1.0
C C27 2 0.1460 0.7249 0.8968 1.0
C C28 2 0.1554 0.2419 0.7108 1.0
C C29 2 0.1818 0.8829 0.0808 1.0
C C30 2 0.2151 0.7587 0.0365 1.0
C C31 2 0.2199 0.1297 0.6667 1.0
C C32 2 0.2654 0.3378 0.8131 1.0
C C33 2 0.3223 0.6611 0.1368 1.0
C C34 2 0.3973 0.0920 0.7279 1.0
C C35 2 0.4278 0.1963 0.0216 1.0
C C36 2 0.4311 0.2799 0.8982 1.0
N N37 2 0.4986 0.7066 0.1986 1.0
Cl Cl38 2 0.4939 0.3839 0.5552 1.0
O O39 2 0.3577 0.1614 0.3273 1.0
O O40 2 0.3662 0.2656 0.1023 1.0
O O41 2 0.4784 0.0841 0.0436 1.0
]
|
[0.31,0.31,0.268,0.268,0.281,0.281,0.196,0.261,0.196,0.261,0.225,0.225,0.242,0.236,0.236,0.358,0.282,0.282,0.23,0.418,1.0,0.966,0.898,0.876,0.769,0.767,0.743,0.73,0.727,0.723,0.688,0.674,0.612,0.596,0.594,0.543,0.488,0.488,0.457,0.432]
|
COD
|
2220179
|
C17H18O5
|
data_[H72C68O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4310]
_cell_length_b [14.0730]
_cell_length_c [7.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C17O5]
_chemical_formula_sum '[H72 C68 O20]'
_cell_volume [1513.3482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0210 0.0009 0.2588 1.0
H H1 4 0.0367 0.0794 0.4062 1.0
H H2 4 0.0464 0.7151 0.7464 1.0
H H3 4 0.0580 0.5740 0.2057 1.0
H H4 4 0.1012 0.6560 0.6086 1.0
H H5 4 0.1242 0.2229 0.9379 1.0
H H6 4 0.1365 0.6602 0.8107 1.0
H H7 4 0.1809 0.0372 0.3326 1.0
H H8 4 0.2441 0.0556 0.6807 1.0
H H9 4 0.2483 0.5281 0.3194 1.0
H H10 4 0.2595 0.6204 0.6519 1.0
H H11 4 0.2784 0.2320 0.8830 1.0
H H12 4 0.3365 0.0494 0.2804 1.0
H H13 4 0.3383 0.0033 0.7260 1.0
H H14 4 0.4097 0.6091 0.5666 1.0
H H15 4 0.4328 0.1142 0.9211 1.0
H H16 4 0.4603 0.1060 0.1257 1.0
H H17 4 0.4890 0.5970 0.9600 1.0
C C18 4 0.0079 0.0655 0.2905 1.0
C C19 4 0.1069 0.6954 0.7136 1.0
C C20 4 0.1368 0.1287 0.1386 1.0
C C21 4 0.1669 0.1871 0.0065 1.0
C C22 4 0.2005 0.0769 0.2422 1.0
C C23 4 0.2496 0.7362 0.1277 1.0
C C24 4 0.2593 0.1931 0.9750 1.0
C C25 4 0.2723 0.5045 0.2103 1.0
C C26 4 0.2918 0.6748 0.6218 1.0
C C27 4 0.2938 0.0845 0.2102 1.0
C C28 4 0.2979 0.6555 0.0813 1.0
C C29 4 0.3253 0.1422 0.0780 1.0
C C30 4 0.3819 0.6687 0.5709 1.0
C C31 4 0.3890 0.6623 0.0334 1.0
C C32 4 0.4262 0.1444 0.0367 1.0
C C33 4 0.4333 0.7482 0.5256 1.0
C C34 4 0.4717 0.2408 0.0318 1.0
O O35 4 0.0433 0.1278 0.1604 1.0
O O36 4 0.1616 0.7225 0.1765 1.0
O O37 4 0.2520 0.5697 0.0703 1.0
O O38 4 0.4284 0.1878 0.5775 1.0
O O39 4 0.4326 0.5807 0.9921 1.0
]
|
[0.195,0.313,0.207,0.14,0.196,0.394,0.24,0.858,0.509,0.289,0.221,0.155,0.281,0.305,0.136,0.42,0.566,0.132,0.427,0.524,1.0,0.113,0.075,0.067,0.06,0.059,0.058,0.048,0.048,0.04,0.04,0.038,0.037,0.037,0.036,0.033,0.025,0.023,0.023,0.022]
|
COD
|
2206080
|
C40H50N4NiO2
|
data_[Ni1H50C40N4O2]
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 [P-1]
_cell_length_a [9.2480]
_cell_length_b [10.2720]
_cell_length_c [11.3990]
_cell_angle_alpha [79.1550]
_cell_angle_beta [67.4250]
_cell_angle_gamma [81.9230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH50C40(N2O)2]
_chemical_formula_sum '[Ni1 H50 C40 N4 O2]'
_cell_volume [979.2377]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0091 0.2876 0.8755 1.0
H H2 2 0.0307 0.1060 0.5677 1.0
H H3 2 0.0828 0.1917 0.1807 1.0
H H4 2 0.0941 0.3169 0.4521 1.0
H H5 2 0.0962 0.3129 0.5900 1.0
H H6 2 0.1621 0.8221 0.6688 1.0
H H7 2 0.1736 0.0916 0.3546 1.0
H H8 2 0.1837 0.0882 0.5993 1.0
H H9 2 0.2244 0.5211 0.3177 1.0
H H10 2 0.2297 0.9686 0.4355 1.0
H H11 2 0.2311 0.7060 0.4155 1.0
H H12 2 0.2470 0.4890 0.5060 1.0
H H13 2 0.2508 0.7197 0.9899 1.0
H H14 2 0.2558 0.3155 0.8072 1.0
H H15 2 0.2764 0.7366 0.2663 1.0
H H16 2 0.3083 0.3260 0.0370 1.0
H H17 2 0.3489 0.2948 0.2647 1.0
H H18 2 0.3702 0.2627 0.5087 1.0
H H19 2 0.4056 0.5242 0.9418 1.0
H H20 2 0.4079 0.5184 0.2538 1.0
H H21 2 0.4467 0.0707 0.2687 1.0
H H22 2 0.4476 0.7977 0.3781 1.0
H H23 2 0.4552 0.0683 0.4040 1.0
H H24 2 0.4844 0.2194 0.7675 1.0
H H25 2 0.4907 0.7198 0.7146 1.0
C C26 2 0.0125 0.4888 0.8316 1.0
C C27 2 0.0214 0.2697 0.2027 1.0
C C28 2 0.0532 0.6335 0.1086 1.0
C C29 2 0.0855 0.3935 0.1414 1.0
C C30 2 0.1256 0.7389 0.7082 1.0
C C31 2 0.1397 0.1264 0.5346 1.0
C C32 2 0.1479 0.2770 0.5098 1.0
C C33 2 0.1730 0.4978 0.7427 1.0
C C34 2 0.2086 0.6381 0.0267 1.0
C C35 2 0.2263 0.6212 0.6736 1.0
C C36 2 0.2279 0.0646 0.4141 1.0
C C37 2 0.2437 0.4034 0.0551 1.0
C C38 2 0.2858 0.3862 0.7409 1.0
C C39 2 0.3022 0.5207 0.9992 1.0
C C40 2 0.3098 0.6869 0.3339 1.0
C C41 2 0.3179 0.5404 0.3283 1.0
C C42 2 0.3193 0.3106 0.4502 1.0
C C43 2 0.3966 0.1059 0.3493 1.0
C C44 2 0.4013 0.2567 0.3238 1.0
C C45 2 0.4670 0.7348 0.3191 1.0
N N46 2 0.3312 0.4553 0.4453 1.0
N N47 2 0.4248 0.3756 0.6555 1.0
O O48 2 0.3638 0.6374 0.5837 1.0
]
|
[0.291,0.197,0.139,0.223,0.168,0.264,0.294,0.174,0.379,0.239,0.549,0.312,0.55,0.495,0.119,0.209,0.482,0.494,0.3,0.239,1.0,0.42,0.332,0.305,0.289,0.259,0.186,0.182,0.178,0.173,0.173,0.162,0.153,0.153,0.15,0.142,0.138,0.133,0.129,0.124]
|
COD
|
2011530
|
C12H24CuF2N4O16
|
data_[Cu2H48C24N8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3040]
_cell_length_b [12.0440]
_cell_length_c [11.0820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH24C12N4(O8F)2]
_chemical_formula_sum '[Cu2 H48 C24 N8 O32 F4]'
_cell_volume [1107.3185]
_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 0.0000 0.0000 1.0
H H1 4 0.0288 0.1667 0.8046 1.0
H H2 4 0.0320 0.5449 0.6766 1.0
H H3 4 0.0500 0.6856 0.4464 1.0
H H4 4 0.1330 0.7082 0.3718 1.0
H H5 4 0.1567 0.6392 0.0150 1.0
H H6 4 0.2329 0.2026 0.6620 1.0
H H7 4 0.3063 0.6220 0.5510 1.0
H H8 4 0.3100 0.1220 0.1580 1.0
H H9 4 0.3430 0.6991 0.7980 1.0
H H10 4 0.3800 0.0830 0.2383 1.0
H H11 4 0.3950 0.6775 0.5070 1.0
H H12 4 0.4580 0.7490 0.7870 1.0
C C13 4 0.0622 0.0895 0.8078 1.0
C C14 4 0.1009 0.5494 0.1509 1.0
C C15 4 0.1873 0.0744 0.9119 1.0
C C16 4 0.2172 0.1315 0.6308 1.0
C C17 4 0.2684 0.5049 0.9784 1.0
C C18 4 0.2863 0.1040 0.5297 1.0
N N19 4 0.1228 0.0580 0.6912 1.0
N N20 4 0.1732 0.5737 0.0438 1.0
O O21 4 0.0220 0.6177 0.2032 1.0
O O22 4 0.1205 0.7156 0.4362 1.0
O O23 4 0.1451 0.1026 0.0135 1.0
O O24 4 0.3209 0.0349 0.8860 1.0
O O25 4 0.3290 0.5368 0.8853 1.0
O O26 4 0.3791 0.7368 0.7572 1.0
O O27 4 0.3891 0.1035 0.1822 1.0
O O28 4 0.3917 0.6331 0.5481 1.0
F F29 4 0.3766 0.1761 0.4702 1.0
]
|
[0.271,0.178,0.163,0.383,0.316,0.397,0.166,0.452,0.394,0.351,0.267,0.458,0.359,0.696,0.553,0.202,0.298,0.584,0.568,0.329,1.0,0.613,0.482,0.37,0.362,0.348,0.33,0.306,0.284,0.283,0.281,0.278,0.246,0.246,0.244,0.241,0.239,0.222,0.21,0.207]
|
COD
|
2211522
|
C8H14FNO
|
data_[H56C32N4O4F4]
loop_
_atom_type_symbol
_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 [6.1754]
_cell_length_b [6.6276]
_cell_length_c [22.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C8NOF]
_chemical_formula_sum '[H56 C32 N4 O4 F4]'
_cell_volume [932.0143]
_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 0.0201 0.2418 0.9524 1.0
H H1 4 0.0329 0.1966 0.6186 1.0
H H2 4 0.0540 0.6690 0.7171 1.0
H H3 4 0.0607 0.2543 0.0781 1.0
H H4 4 0.0760 0.3672 0.8599 1.0
H H5 4 0.0762 0.4544 0.9557 1.0
H H6 4 0.0846 0.3902 0.4819 1.0
H H7 4 0.1241 0.1175 0.2915 1.0
H H8 4 0.1472 0.8911 0.5363 1.0
H H9 4 0.1609 0.1197 0.6737 1.0
H H10 4 0.1879 0.9752 0.3822 1.0
H H11 4 0.1922 0.5483 0.2575 1.0
H H12 4 0.2260 0.8739 0.1121 1.0
H H13 4 0.2394 0.2370 0.4726 1.0
C C14 4 0.0226 0.0308 0.3081 1.0
C C15 4 0.0614 0.9450 0.3619 1.0
C C16 4 0.0627 0.8868 0.6199 1.0
C C17 4 0.0887 0.3134 0.1143 1.0
C C18 4 0.1398 0.1024 0.6322 1.0
C C19 4 0.1657 0.4889 0.2212 1.0
C C20 4 0.1820 0.6422 0.6970 1.0
C C21 4 0.2205 0.7324 0.6433 1.0
N N22 4 0.0246 0.8665 0.5555 1.0
O O23 4 0.2041 0.3598 0.4644 1.0
F F24 4 0.1469 0.0209 0.9865 1.0
]
|
[0.254,0.365,0.236,0.532,0.222,0.342,0.347,0.26,0.347,0.299,0.351,0.306,0.385,0.497,0.349,0.513,0.235,0.483,0.358,0.515,1.0,0.655,0.598,0.596,0.559,0.49,0.47,0.431,0.431,0.42,0.405,0.36,0.345,0.33,0.315,0.282,0.281,0.279,0.277,0.267]
|
COD
|
2211662
|
C20H18BrNO4S
|
data_[H36C40S2Br2N2O8]
loop_
_atom_type_symbol
_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]
_cell_length_a [6.2827]
_cell_length_b [19.5377]
_cell_length_c [7.5025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H18C20SBrNO4]
_chemical_formula_sum '[H36 C40 S2 Br2 N2 O8]'
_cell_volume [916.0118]
_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 0.0301 0.2785 0.9229 1.0
H H1 2 0.0471 0.7581 0.5855 1.0
H H2 2 0.0588 0.4587 0.4995 1.0
H H3 2 0.0849 0.5880 0.8623 1.0
H H4 2 0.0976 0.4775 0.0344 1.0
H H5 2 0.1038 0.8882 0.1031 1.0
H H6 2 0.2141 0.0903 0.7329 1.0
H H7 2 0.2671 0.2008 0.0165 1.0
H H8 2 0.2800 0.9241 0.6580 1.0
H H9 2 0.2834 0.2335 0.5633 1.0
H H10 2 0.2878 0.6231 0.6361 1.0
H H11 2 0.3236 0.7892 0.7610 1.0
H H12 2 0.3906 0.4350 0.6460 1.0
H H13 2 0.3991 0.2161 0.2011 1.0
H H14 2 0.4050 0.7851 0.2980 1.0
H H15 2 0.4171 0.0536 0.5074 1.0
H H16 2 0.4275 0.4549 0.1872 1.0
H H17 2 0.4944 0.7251 0.9775 1.0
C C18 2 0.0262 0.5885 0.7433 1.0
C C19 2 0.0287 0.3798 0.9603 1.0
C C20 2 0.0309 0.8612 0.5639 1.0
C C21 2 0.0405 0.2937 0.4600 1.0
C C22 2 0.0568 0.6106 0.4299 1.0
C C23 2 0.1044 0.4135 0.5106 1.0
C C24 2 0.1099 0.3145 0.9759 1.0
C C25 2 0.1465 0.6096 0.6078 1.0
C C26 2 0.1494 0.4329 0.0417 1.0
C C27 2 0.1547 0.0897 0.6141 1.0
C C28 2 0.1844 0.0681 0.3037 1.0
C C29 2 0.2360 0.8787 0.6615 1.0
C C30 2 0.2387 0.2787 0.5500 1.0
C C31 2 0.2764 0.0680 0.4795 1.0
C C32 2 0.3030 0.3995 0.6000 1.0
C C33 2 0.3468 0.4191 0.1336 1.0
C C34 2 0.3673 0.8345 0.7565 1.0
C C35 2 0.3717 0.3317 0.6208 1.0
C C36 2 0.3750 0.2296 0.0776 1.0
C C37 2 0.4274 0.3526 0.1475 1.0
S S38 2 0.2157 0.6372 0.2598 1.0
Br Br39 2 0.3546 0.0424 0.1189 1.0
N N40 2 0.3032 0.3014 0.0665 1.0
O O41 2 0.0701 0.6680 0.1190 1.0
O O42 2 0.3201 0.5758 0.2022 1.0
O O43 2 0.3676 0.6865 0.3485 1.0
O O44 2 0.4342 0.8197 0.2872 1.0
]
|
[0.187,0.22,0.542,0.239,0.542,0.165,0.731,0.693,0.327,0.299,0.679,0.416,0.448,0.616,0.586,0.534,0.404,0.404,0.366,0.389,1.0,0.831,0.829,0.74,0.684,0.581,0.548,0.539,0.445,0.399,0.372,0.364,0.348,0.348,0.323,0.309,0.296,0.281,0.254,0.245]
|
COD
|
2106001
|
C16H16
|
data_[H32C32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [7.6648]
_cell_length_b [7.6648]
_cell_length_c [9.1858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [HC]
_chemical_formula_sum '[H32 C32]'
_cell_volume [539.6580]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0158 0.3130 0.1006 1.0
H H1 8 0.0503 0.6690 0.3741 1.0
H H2 8 0.0566 0.1586 0.8780 1.0
H H3 8 0.0601 0.1772 0.6077 1.0
C C4 8 0.0301 0.7549 0.8207 1.0
C C5 8 0.0354 0.7509 0.6691 1.0
C C6 8 0.0621 0.5832 0.0535 1.0
C C7 8 0.1235 0.6331 0.9032 1.0
]
|
[0.367,0.289,0.182,0.436,0.308,0.308,0.167,0.167,0.428,0.77,0.891,0.891,0.574,0.574,0.282,0.568,0.568,0.472,0.784,0.523,1.0,0.923,0.857,0.682,0.527,0.526,0.452,0.443,0.38,0.364,0.295,0.294,0.29,0.279,0.279,0.272,0.262,0.238,0.178,0.164]
|
COD
|
2205573
|
C28H62Cl6Fe7N8O13
|
data_[Fe21H179.82C84N24Cl18O39]
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 [R-3]
_cell_length_a [12.4150]
_cell_length_b [12.4150]
_cell_length_c [28.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Fe21H179.82C84N24Cl18O39]
_chemical_formula_sum '[Fe21 H179.82 C84 N24 Cl18 O39]'
_cell_volume [3741.5123]
_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
[
Fe Fe0 18 0.0192 0.7529 0.4926 1.0
Fe Fe1 3 -0.0000 0.0000 0.5000 1.0
H H2 18 0.0141 0.9336 0.1946 0.99
H H3 18 0.0159 0.6239 0.6483 1.0
H H4 18 0.0159 0.9016 0.6032 1.0
H H5 18 0.0207 0.7481 0.6669 1.0
H H6 18 0.0219 0.5110 0.0625 1.0
H H7 18 0.0350 0.7710 0.8980 1.0
H H8 18 0.0452 0.8037 0.2551 1.0
H H9 18 0.0586 0.4782 0.6853 1.0
H H10 18 0.0713 0.2276 0.6046 1.0
H H11 18 0.0760 0.2370 0.1050 1.0
C C12 18 0.0029 0.5610 0.9161 1.0
C C13 18 0.0073 0.3880 0.6898 1.0
C C14 18 0.0273 0.7405 0.5932 1.0
C C15 18 0.0755 0.8814 0.5879 1.0
C C16 6 0.0000 0.0000 0.2062 1.0
C C17 6 0.0000 0.0000 0.2598 1.0
N N18 18 0.0415 0.2830 0.1115 1.0
N N19 6 0.0000 0.0000 0.2987 1.0
Cl Cl20 18 0.0267 0.4103 0.5588 1.0
O O21 18 0.0150 0.4789 0.1322 1.0
O O22 18 0.0807 0.1721 0.5382 1.0
O O23 6 0.0000 0.0000 0.0203 0.25
O O24 6 0.0000 0.0000 0.0492 0.25
]
|
[0.296,0.539,0.813,0.533,0.296,0.775,0.385,0.456,0.99,0.973,0.402,0.458,0.733,0.186,0.19,0.43,0.755,0.43,0.539,0.632,1.0,0.532,0.487,0.421,0.357,0.355,0.229,0.217,0.17,0.169,0.157,0.139,0.132,0.131,0.129,0.116,0.113,0.112,0.108,0.1]
|
COD
|
2218867
|
C54H60N6S12Tl2
|
data_[Tl4H120C108S24N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3326]
_cell_length_b [9.9280]
_cell_length_c [24.1379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlH30C27(S2N)3]
_chemical_formula_sum '[Tl4 H120 C108 S24 N12]'
_cell_volume [3159.6216]
_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
[
Tl Tl0 4 0.4434 0.0572 0.9240 1.0
H H1 4 0.0093 0.6554 0.6309 1.0
H H2 4 0.0189 0.6533 0.7922 1.0
H H3 4 0.0236 0.5314 0.2637 1.0
H H4 4 0.0407 0.1086 0.3922 1.0
H H5 4 0.0483 0.2428 0.5831 1.0
H H6 4 0.0617 0.0517 0.9048 1.0
H H7 4 0.0910 0.1174 0.1841 1.0
H H8 4 0.1223 0.1945 0.0063 1.0
H H9 4 0.1257 0.0971 0.3540 1.0
H H10 4 0.1272 0.7226 0.9254 1.0
H H11 4 0.1376 0.5874 0.1864 1.0
H H12 4 0.1502 0.6691 0.5841 1.0
H H13 4 0.1530 0.0794 0.4191 1.0
H H14 4 0.1788 0.7466 0.7983 1.0
H H15 4 0.1804 0.5610 0.0986 1.0
H H16 4 0.2061 0.0499 0.7584 1.0
H H17 4 0.2244 0.7251 0.5085 1.0
H H18 4 0.2484 0.0213 0.1868 1.0
H H19 4 0.2627 0.1825 0.5390 1.0
H H20 4 0.2828 0.0271 0.5372 1.0
H H21 4 0.3167 0.2158 0.7414 1.0
H H22 4 0.3285 0.7411 0.2172 1.0
H H23 4 0.3525 0.7272 0.7815 1.0
H H24 4 0.3579 0.2452 0.6530 1.0
H H25 4 0.4107 0.5106 0.8096 1.0
H H26 4 0.4303 0.0952 0.2642 1.0
H H27 4 0.4547 0.5315 0.1014 1.0
H H28 4 0.4558 0.5452 0.9201 1.0
H H29 4 0.4686 0.5406 0.0382 1.0
H H30 4 0.4829 0.0032 0.7104 1.0
C C31 4 0.0065 0.6816 0.5468 1.0
C C32 4 0.0080 0.2399 0.0489 1.0
C C33 4 0.0401 0.5078 0.7379 1.0
C C34 4 0.0411 0.1455 0.9022 1.0
C C35 4 0.0523 0.2037 0.0031 1.0
C C36 4 0.0658 0.6170 0.7714 1.0
C C37 4 0.0969 0.7494 0.9559 1.0
C C38 4 0.1084 0.0430 0.2069 1.0
C C39 4 0.1097 0.6881 0.5502 1.0
C C40 4 0.1107 0.1267 0.3898 1.0
C C41 4 0.1541 0.7218 0.5053 1.0
C C42 4 0.1609 0.6736 0.7747 1.0
C C43 4 0.1829 0.5200 0.1800 1.0
C C44 4 0.2029 0.5138 0.7087 1.0
C C45 4 0.2083 0.5040 0.1274 1.0
C C46 4 0.2217 0.1785 0.8941 1.0
C C47 4 0.2231 0.0613 0.7227 1.0
C C48 4 0.2298 0.6208 0.7425 1.0
C C49 4 0.2743 0.0950 0.6168 1.0
C C50 4 0.2885 0.1594 0.7125 1.0
C C51 4 0.3016 0.1092 0.5580 1.0
C C52 4 0.3135 0.1767 0.6595 1.0
C C53 4 0.3332 0.6872 0.7448 1.0
C C54 4 0.4454 0.0057 0.2781 1.0
C C55 4 0.4463 0.2424 0.0491 1.0
C C56 4 0.4483 0.5902 0.6849 1.0
C C57 4 0.4749 0.0169 0.5705 1.0
S S58 4 0.2405 0.0064 0.8977 1.0
S S59 4 0.3218 0.2182 0.3891 1.0
S S60 4 0.3664 0.1057 0.0401 1.0
S S61 4 0.4084 0.6994 0.6324 1.0
S S62 4 0.4271 0.7211 0.4540 1.0
S S63 4 0.4598 0.5287 0.3231 1.0
N N64 4 0.1296 0.2290 0.8958 1.0
N N65 4 0.4099 0.1351 0.5581 1.0
N N66 4 0.4118 0.5919 0.7340 1.0
]
|
[0.348,0.248,0.39,0.268,0.321,0.192,0.533,0.393,0.09,0.432,0.533,0.218,0.134,0.452,0.444,0.466,0.442,0.215,0.288,0.515,1.0,0.971,0.864,0.647,0.572,0.565,0.542,0.54,0.527,0.518,0.518,0.502,0.499,0.486,0.472,0.466,0.465,0.42,0.419,0.403]
|
COD
|
2105803
|
KS2Y
|
data_[K3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0216]
_cell_length_b [4.0216]
_cell_length_c [21.8840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KYS2]
_chemical_formula_sum '[K3 Y3 S6]'
_cell_volume [306.5174]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.0000 0.0000 1.0
Y Y1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2344 1.0
]
|
[0.773,0.798,0.765,0.938,0.874,0.365,0.9,0.981,0.52,0.585,0.727,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.858,0.857,0.566,0.266,0.186,0.165,0.102,0.084,0.066,0.014,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2203476
|
C11H18ClNO2
|
data_[H144C88N8Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3010]
_cell_length_b [11.0134]
_cell_length_c [29.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C11NClO2]
_chemical_formula_sum '[H144 C88 N8 Cl8 O16]'
_cell_volume [2398.0326]
_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 0.0100 0.7976 0.3056 1.0
H H1 4 0.0110 0.1520 0.0544 1.0
H H2 4 0.0189 0.1363 0.1442 1.0
H H3 4 0.0302 0.2035 0.3444 1.0
H H4 4 0.0350 0.0310 0.0572 1.0
H H5 4 0.0474 0.9526 0.6181 1.0
H H6 4 0.0538 0.2397 0.7513 1.0
H H7 4 0.0605 0.2698 0.2703 1.0
H H8 4 0.0610 0.2628 0.4236 1.0
H H9 4 0.0617 0.1103 0.4757 1.0
H H10 4 0.0626 0.7269 0.9318 1.0
H H11 4 0.0665 0.7861 0.5191 1.0
H H12 4 0.0686 0.1222 0.9350 1.0
H H13 4 0.0746 0.8081 0.6768 1.0
H H14 4 0.0982 0.2101 0.6744 1.0
H H15 4 0.1013 0.0582 0.4005 1.0
H H16 4 0.1016 0.3729 0.9684 1.0
H H17 4 0.1039 0.9159 0.5414 1.0
H H18 4 0.1080 0.5000 0.5059 1.0
H H19 4 0.1188 0.1481 0.8837 1.0
H H20 4 0.1215 0.9473 0.1693 1.0
H H21 4 0.1300 0.7612 0.5908 1.0
H H22 4 0.1367 0.2717 0.8295 1.0
H H23 4 0.1402 0.2344 0.4960 1.0
H H24 4 0.1634 0.4172 0.8881 1.0
H H25 4 0.1761 0.6531 0.8949 1.0
H H26 4 0.1855 0.9106 0.8956 1.0
H H27 4 0.1906 0.3719 0.6291 1.0
H H28 4 0.1971 0.9202 0.2444 1.0
H H29 4 0.2003 0.5920 0.7376 1.0
H H30 4 0.2014 0.6222 0.9470 1.0
H H31 4 0.2140 0.5000 0.5484 1.0
H H32 4 0.2220 0.8711 0.9810 1.0
H H33 4 0.2370 0.2092 0.9228 1.0
H H34 4 0.2417 0.5630 0.6607 1.0
H H35 4 0.2431 0.2367 0.3398 1.0
C C36 4 0.0209 0.8461 0.5407 1.0
C C37 4 0.0310 0.2207 0.2047 1.0
C C38 4 0.0413 0.3848 0.8801 1.0
C C39 4 0.0475 0.3391 0.8321 1.0
C C40 4 0.0487 0.1251 0.1749 1.0
C C41 4 0.0734 0.2042 0.2498 1.0
C C42 4 0.0927 0.3055 0.7330 1.0
C C43 4 0.1033 0.4424 0.8013 1.0
C C44 4 0.1098 0.0129 0.1898 1.0
C C45 4 0.1140 0.1832 0.9138 1.0
C C46 4 0.1184 0.2879 0.6873 1.0
C C47 4 0.1235 0.4187 0.7521 1.0
C C48 4 0.1343 0.0919 0.2650 1.0
C C49 4 0.1535 0.9968 0.2344 1.0
C C50 4 0.1559 0.1704 0.3466 1.0
C C51 4 0.1618 0.1694 0.4741 1.0
C C52 4 0.1736 0.3838 0.6604 1.0
C C53 4 0.1791 0.5143 0.7248 1.0
C C54 4 0.1797 0.6873 0.9252 1.0
C C55 4 0.1800 0.0685 0.3130 1.0
C C56 4 0.1895 0.1240 0.3938 1.0
C C57 4 0.2040 0.4972 0.6791 1.0
N N58 4 0.0115 0.7900 0.5862 1.0
N N59 4 0.1702 0.2221 0.4282 1.0
Cl Cl60 4 0.1175 0.3415 0.0795 1.0
Cl Cl61 4 0.1851 0.8699 0.0835 1.0
O O62 4 0.0469 0.5874 0.4514 1.0
O O63 4 0.1328 0.5427 0.8166 1.0
O O64 4 0.1392 0.4536 0.5295 1.0
O O65 4 0.2348 0.9696 0.3250 1.0
]
|
[0.287,0.287,0.285,0.35,0.333,0.333,0.182,0.268,0.353,0.353,0.461,0.293,0.293,0.367,0.191,0.318,0.517,0.294,0.517,0.359,1.0,0.994,0.579,0.537,0.465,0.456,0.286,0.271,0.212,0.207,0.201,0.199,0.195,0.189,0.183,0.183,0.173,0.173,0.17,0.167]
|
COD
|
2225121
|
C12H12N2S2
|
data_[H96C96S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2531]
_cell_length_b [13.0278]
_cell_length_c [22.3655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6C6SN]
_chemical_formula_sum '[H96 C96 S16 N16]'
_cell_volume [2404.7327]
_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 0.0360 0.6210 0.0922 1.0
H H1 8 0.0430 0.5490 0.9337 1.0
H H2 8 0.0780 0.2440 0.1791 1.0
H H3 8 0.0830 0.6200 0.2483 1.0
H H4 8 0.0980 0.2150 0.3335 1.0
H H5 8 0.1000 0.5080 0.5410 1.0
H H6 8 0.1260 0.1790 0.0807 1.0
H H7 8 0.1380 0.1570 0.6996 1.0
H H8 8 0.1530 0.6270 0.4623 1.0
H H9 8 0.1990 0.7060 0.2542 1.0
H H10 8 0.2150 0.2190 0.9842 1.0
H H11 8 0.2400 0.1210 0.8819 1.0
C C12 8 0.0509 0.0893 0.3868 1.0
C C13 8 0.0968 0.5098 0.9021 1.0
C C14 8 0.1336 0.1450 0.3439 1.0
C C15 8 0.1543 0.5753 0.5488 1.0
C C16 8 0.1794 0.2437 0.0716 1.0
C C17 8 0.1837 0.6433 0.5024 1.0
C C18 8 0.1857 0.5017 0.3297 1.0
C C19 8 0.2066 0.1883 0.6189 1.0
C C20 8 0.2077 0.5965 0.6067 1.0
C C21 8 0.2288 0.5533 0.8732 1.0
C C22 8 0.2321 0.6022 0.3145 1.0
C C23 8 0.2339 0.2336 0.5145 1.0
S S24 8 0.0224 0.0575 0.7916 1.0
S S25 8 0.1807 0.5047 0.6639 1.0
N N26 8 0.1434 0.6594 0.2733 1.0
N N27 8 0.1534 0.2107 0.6762 1.0
]
|
[0.239,0.262,0.151,0.543,0.6,0.284,0.314,0.464,0.198,0.865,0.265,0.359,0.451,0.175,0.272,0.29,0.176,0.757,0.232,0.332,1.0,0.664,0.506,0.501,0.46,0.453,0.425,0.422,0.395,0.382,0.374,0.368,0.312,0.302,0.297,0.275,0.265,0.26,0.259,0.249]
|
COD
|
2212285
|
C6H12CuN2O8S
|
data_[Cu4H48C24S4N8O32]
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_1/c]
_cell_length_a [12.6350]
_cell_length_b [6.8276]
_cell_length_c [16.4713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C6S(NO4)2]
_chemical_formula_sum '[Cu4 H48 C24 S4 N8 O32]'
_cell_volume [1133.4654]
_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 0.2356 0.6698 0.4783 1.0
H H1 4 0.0080 0.7010 0.4230 1.0
H H2 4 0.0340 0.5190 0.4300 1.0
H H3 4 0.0910 0.6630 0.2980 1.0
H H4 4 0.0960 0.5050 0.1270 1.0
H H5 4 0.1360 0.0640 0.5830 1.0
H H6 4 0.1364 0.6710 0.8214 1.0
H H7 4 0.1936 0.6360 0.6430 1.0
H H8 4 0.3048 0.1310 0.7840 1.0
H H9 4 0.3266 0.6406 0.8182 1.0
H H10 4 0.3401 0.1590 0.8831 1.0
H H11 4 0.3552 0.1613 0.6801 1.0
H H12 4 0.4449 0.1536 0.5914 1.0
C C13 4 0.2852 0.6424 0.6792 1.0
C C14 4 0.3643 0.6444 0.7842 1.0
C C15 4 0.4467 0.1571 0.7149 1.0
C C16 4 0.4691 0.6559 0.6805 1.0
C C17 4 0.4904 0.1662 0.8884 1.0
C C18 4 0.4999 0.6520 0.8378 1.0
S S19 4 0.1413 0.1712 0.4127 1.0
N N20 4 0.3361 0.6495 0.6278 1.0
N N21 4 0.3640 0.1540 0.8481 1.0
O O22 4 0.0204 0.2484 0.3965 1.0
O O23 4 0.0636 0.6235 0.4533 1.0
O O24 4 0.1054 0.0933 0.3154 1.0
O O25 4 0.1290 0.0835 0.6259 1.0
O O26 4 0.1555 0.7125 0.3350 1.0
O O27 4 0.1964 0.0122 0.4886 1.0
O O28 4 0.2394 0.1704 0.9489 1.0
O O29 4 0.4198 0.6884 0.5182 1.0
]
|
[0.215,0.29,0.407,0.964,0.268,0.159,0.327,0.422,0.265,0.596,0.15,0.618,0.268,0.714,0.353,0.947,0.816,0.43,0.498,0.583,1.0,0.78,0.475,0.442,0.428,0.407,0.391,0.373,0.36,0.321,0.271,0.242,0.235,0.222,0.217,0.196,0.19,0.188,0.186,0.174]
|
COD
|
2236400
|
C13H13ClN2O2
|
data_[H52C52N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0318]
_cell_length_b [11.6590]
_cell_length_c [12.1166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13N2ClO2]
_chemical_formula_sum '[H52 C52 N8 Cl4 O8]'
_cell_volume [1250.1919]
_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 0.0397 0.7280 0.0712 1.0
H H1 4 0.0754 0.0321 0.4070 1.0
H H2 4 0.1160 0.5463 0.3330 1.0
H H3 4 0.1968 0.0170 0.3283 1.0
H H4 4 0.2013 0.6655 0.7096 1.0
H H5 4 0.2084 0.1239 0.4124 1.0
H H6 4 0.2327 0.0615 0.6283 1.0
H H7 4 0.3250 0.5027 0.6598 1.0
H H8 4 0.3607 0.6376 0.8924 1.0
H H9 4 0.3830 0.2251 0.7871 1.0
H H10 4 0.3833 0.5439 0.2686 1.0
H H11 4 0.4260 0.1985 0.1886 1.0
H H12 4 0.4890 0.2446 0.4740 1.0
C C13 4 0.0662 0.6688 0.4402 1.0
C C14 4 0.0888 0.7053 0.5513 1.0
C C15 4 0.1348 0.5708 0.4094 1.0
C C16 4 0.1816 0.0426 0.4022 1.0
C C17 4 0.1850 0.6420 0.6331 1.0
C C18 4 0.2320 0.5084 0.4919 1.0
C C19 4 0.2579 0.5445 0.6036 1.0
C C20 4 0.2800 0.5267 0.9928 1.0
C C21 4 0.2897 0.5009 0.1083 1.0
C C22 4 0.3068 0.0979 0.9560 1.0
C C23 4 0.3642 0.6175 0.9689 1.0
C C24 4 0.3786 0.5631 0.1917 1.0
C C25 4 0.4640 0.6568 0.1625 1.0
N N26 4 0.4478 0.2222 0.2609 1.0
N N27 4 0.4531 0.6801 0.0517 1.0
Cl Cl28 4 0.0502 0.2480 0.1649 1.0
O O29 4 0.2741 0.1248 0.8542 1.0
O O30 4 0.3994 0.1521 0.0309 1.0
]
|
[0.331,0.574,0.355,0.199,0.303,0.264,0.432,0.166,0.556,0.568,0.25,0.305,0.515,0.787,0.861,0.529,0.424,0.897,0.635,0.359,1.0,0.985,0.828,0.804,0.739,0.653,0.622,0.612,0.51,0.502,0.474,0.439,0.421,0.409,0.409,0.368,0.366,0.363,0.342,0.332]
|
COD
|
2018615
|
C54H48N6O4S2Zn
|
data_[Zn4H192C216S8N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.6479]
_cell_length_b [10.7706]
_cell_length_c [16.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH48C54S2(N3O2)2]
_chemical_formula_sum '[Zn4 H192 C216 S8 N24 O16]'
_cell_volume [4674.4997]
_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 0.2500 0.2500 0.0000 1.0
H H1 8 0.0076 0.3528 0.1224 1.0
H H2 8 0.0488 0.2879 0.2837 1.0
H H3 8 0.0492 0.0822 0.3602 1.0
H H4 8 0.0568 0.1291 0.8526 1.0
H H5 8 0.0625 0.3239 0.8507 1.0
H H6 8 0.0654 0.2824 0.0500 1.0
H H7 8 0.0806 0.1584 0.5898 1.0
H H8 8 0.0850 0.0523 0.0896 1.0
H H9 8 0.1202 0.1216 0.7613 1.0
H H10 8 0.1211 0.1922 0.2552 1.0
H H11 8 0.1333 0.4404 0.9005 1.0
H H12 8 0.1342 0.2629 0.7684 1.0
H H13 8 0.1381 0.1983 0.0179 1.0
H H14 8 0.1457 0.4157 0.6295 1.0
H H15 8 0.1471 0.0111 0.3669 1.0
H H16 8 0.1557 0.1568 0.4680 1.0
H H17 8 0.1703 0.1692 0.7333 1.0
H H18 8 0.1737 0.1124 0.5585 1.0
H H19 8 0.1916 0.1547 0.1796 1.0
H H20 8 0.1993 0.0627 0.2541 1.0
H H21 8 0.2058 0.4633 0.3750 1.0
H H22 8 0.2130 0.1697 0.5077 1.0
H H23 8 0.2164 0.4891 0.0975 1.0
H H24 8 0.2454 0.0973 0.2101 1.0
C C25 8 0.0070 0.4391 0.1238 1.0
C C26 8 0.0086 0.3085 0.6241 1.0
C C27 8 0.0117 0.1704 0.6209 1.0
C C28 8 0.0217 0.0334 0.3686 1.0
C C29 8 0.0268 0.0948 0.8649 1.0
C C30 8 0.0345 0.3695 0.8608 1.0
C C31 8 0.0364 0.4989 0.8604 1.0
C C32 8 0.0492 0.4934 0.6103 1.0
C C33 8 0.0534 0.1122 0.6023 1.0
C C34 8 0.0554 0.0158 0.1017 1.0
C C35 8 0.0803 0.3242 0.3015 1.0
C C36 8 0.0826 0.4355 0.3445 1.0
C C37 8 0.0955 0.3276 0.0594 1.0
C C38 8 0.0962 0.4454 0.0925 1.0
C C39 8 0.1237 0.2661 0.2847 1.0
C C40 8 0.1306 0.4854 0.3713 1.0
C C41 8 0.1397 0.2775 0.0406 1.0
C C42 8 0.1430 0.4948 0.6066 1.0
C C43 8 0.1476 0.1800 0.7724 1.0
C C44 8 0.1696 0.0452 0.8960 1.0
C C45 8 0.1711 0.3176 0.3116 1.0
C C46 8 0.1742 0.4282 0.3558 1.0
C C47 8 0.1761 0.1588 0.8578 1.0
C C48 8 0.1830 0.1193 0.5048 1.0
C C49 8 0.1855 0.4475 0.0867 1.0
C C50 8 0.1937 0.0085 0.9738 1.0
C C51 8 0.2148 0.1278 0.2269 1.0
S S52 8 0.2297 0.2550 0.2955 1.0
N N53 8 0.0194 0.0896 0.1169 1.0
N N54 8 0.0506 0.3688 0.6105 1.0
N N55 8 0.1846 0.3349 0.0527 1.0
O O56 8 0.2039 0.2469 0.8883 1.0
O O57 8 0.2242 0.0743 0.0225 1.0
]
|
[0.324,0.306,0.921,0.683,0.718,0.291,0.242,0.212,0.277,0.509,0.494,0.298,0.569,0.442,0.495,0.671,0.473,0.445,0.555,0.541,1.0,0.254,0.215,0.198,0.192,0.174,0.169,0.162,0.138,0.133,0.131,0.13,0.128,0.124,0.121,0.12,0.097,0.092,0.084,0.08]
|
COD
|
2202274
|
C13H10O5
|
data_[H40C52O20]
loop_
_atom_type_symbol
_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 [16.9357]
_cell_length_b [4.3669]
_cell_length_c [16.2558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13O5]
_chemical_formula_sum '[H40 C52 O20]'
_cell_volume [1069.1034]
_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 0.0463 0.2130 0.4729 1.0
H H1 4 0.0613 0.7210 0.3229 1.0
H H2 4 0.0966 0.5030 0.5418 1.0
H H3 4 0.1549 0.2210 0.5262 1.0
H H4 4 0.2229 0.7250 0.9447 1.0
H H5 4 0.3524 0.0490 0.5385 1.0
H H6 4 0.3734 0.7490 0.9877 1.0
H H7 4 0.4561 0.5500 0.0612 1.0
H H8 4 0.4575 0.5140 0.3790 1.0
H H9 4 0.4666 0.6440 0.7690 1.0
C C10 4 0.0989 0.2240 0.0291 1.0
C C11 4 0.1098 0.6639 0.8225 1.0
C C12 4 0.1640 0.1430 0.2540 1.0
C C13 4 0.1690 0.1663 0.6883 1.0
C C14 4 0.1947 0.6281 0.8839 1.0
C C15 4 0.2341 0.0742 0.3417 1.0
C C16 4 0.2515 0.0312 0.7154 1.0
C C17 4 0.3168 0.2079 0.3650 1.0
C C18 4 0.3251 0.0916 0.8013 1.0
C C19 4 0.3359 0.6792 0.6721 1.0
C C20 4 0.3921 0.5369 0.0131 1.0
C C21 4 0.4073 0.5568 0.3199 1.0
C C22 4 0.4126 0.7493 0.7587 1.0
O O23 4 0.0878 0.5025 0.7412 1.0
O O24 4 0.0968 0.1081 0.6049 1.0
O O25 4 0.2582 0.6679 0.1531 1.0
O O26 4 0.3334 0.0004 0.1139 1.0
O O27 4 0.3933 0.1660 0.4443 1.0
]
|
[0.736,0.757,0.521,0.328,0.535,0.62,0.556,0.285,0.768,0.493,0.786,0.721,0.599,0.114,0.838,0.285,0.587,0.535,0.811,0.474,1.0,0.725,0.653,0.451,0.369,0.328,0.313,0.266,0.238,0.214,0.137,0.13,0.128,0.126,0.122,0.114,0.11,0.107,0.103,0.1]
|
COD
|
1546729
|
C17H29NO3
|
data_[H116C68N4O12]
loop_
_atom_type_symbol
_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 [14.5077]
_cell_length_b [7.9149]
_cell_length_c [14.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H29C17NO3]
_chemical_formula_sum '[H116 C68 N4 O12]'
_cell_volume [1630.1456]
_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 0.0236 0.1636 0.8362 1.0
H H1 2 0.0238 0.5867 0.7958 1.0
H H2 2 0.0274 0.6209 0.4869 1.0
H H3 2 0.0303 0.7747 0.0087 1.0
H H4 2 0.0343 0.4558 0.7200 1.0
H H5 2 0.0481 0.6115 0.3158 1.0
H H6 2 0.0570 0.0720 0.3005 1.0
H H7 2 0.0608 0.6016 0.0625 1.0
H H8 2 0.0646 0.3243 0.8980 1.0
H H9 2 0.0687 0.4518 0.4593 1.0
H H10 2 0.0731 0.4326 0.1694 1.0
H H11 2 0.0934 0.7938 0.6905 1.0
H H12 2 0.1198 0.3926 0.2765 1.0
H H13 2 0.1241 0.5468 0.5518 1.0
H H14 2 0.1247 0.9176 0.9432 1.0
H H15 2 0.1436 0.2790 0.1995 1.0
H H16 2 0.1455 0.0692 0.0142 1.0
H H17 2 0.1593 0.8273 0.7931 1.0
H H18 2 0.1795 0.8595 0.3233 1.0
H H19 2 0.1929 0.4441 0.0766 1.0
H H20 2 0.2022 0.2005 0.4607 1.0
H H21 2 0.2036 0.2716 0.6215 1.0
H H22 2 0.2050 0.7671 0.7148 1.0
H H23 2 0.2193 0.6586 0.9818 1.0
H H24 2 0.2208 0.0201 0.9613 1.0
H H25 2 0.2291 0.2759 0.8342 1.0
H H26 2 0.2507 0.0242 0.4904 1.0
H H27 2 0.2625 0.7511 0.2426 1.0
H H28 2 0.2644 0.4600 0.8649 1.0
H H29 2 0.2790 0.0098 0.1662 1.0
H H30 2 0.2798 0.3468 0.1431 1.0
H H31 2 0.2800 0.5030 0.3596 1.0
H H32 2 0.2829 0.4526 0.7176 1.0
H H33 2 0.2933 0.9781 0.6916 1.0
H H34 2 0.2979 0.1542 0.4374 1.0
H H35 2 0.3013 0.3084 0.9339 1.0
H H36 2 0.3034 0.7028 0.5974 1.0
H H37 2 0.3077 0.3457 0.3087 1.0
H H38 2 0.3157 0.7598 0.0039 1.0
H H39 2 0.3549 0.5218 0.3023 1.0
H H40 2 0.3556 0.0607 0.8458 1.0
H H41 2 0.3597 0.5086 0.0733 1.0
H H42 2 0.3603 0.6285 0.1576 1.0
H H43 2 0.3733 0.6594 0.8297 1.0
H H44 2 0.4222 0.0483 0.6572 1.0
H H45 2 0.4316 0.6272 0.5350 1.0
H H46 2 0.4453 0.1382 0.9202 1.0
H H47 2 0.4477 0.1084 0.8164 1.0
H H48 2 0.4491 0.1087 0.5664 1.0
H H49 2 0.4547 0.4381 0.9456 1.0
H H50 2 0.4559 0.1062 0.2201 1.0
H H51 2 0.4678 0.1033 0.3903 1.0
H H52 2 0.4737 0.6964 0.9018 1.0
H H53 2 0.4753 0.8384 0.3574 1.0
H H54 2 0.4812 0.7800 0.5976 1.0
H H55 2 0.4912 0.7658 0.2635 1.0
H H56 2 0.4914 0.8977 0.1289 1.0
H H57 2 0.4949 0.7838 0.7664 1.0
C C58 2 0.0064 0.2649 0.8643 1.0
C C59 2 0.0104 0.0103 0.2527 1.0
C C60 2 0.0558 0.7226 0.0701 1.0
C C61 2 0.0608 0.8793 0.2109 1.0
C C62 2 0.0852 0.5607 0.4879 1.0
C C63 2 0.1300 0.3921 0.2153 1.0
C C64 2 0.1376 0.7772 0.2814 1.0
C C65 2 0.1403 0.6587 0.4341 1.0
C C66 2 0.1521 0.7991 0.1239 1.0
C C67 2 0.1551 0.8346 0.7274 1.0
C C68 2 0.1670 0.0161 0.7019 1.0
C C69 2 0.1739 0.9771 0.9897 1.0
C C70 2 0.1981 0.7020 0.2176 1.0
C C71 2 0.2152 0.5072 0.2162 1.0
C C72 2 0.2228 0.8563 0.0698 1.0
C C73 2 0.2495 0.4569 0.1303 1.0
C C74 2 0.2625 0.1418 0.4826 1.0
C C75 2 0.2669 0.2213 0.6511 1.0
C C76 2 0.2688 0.7124 0.0319 1.0
C C77 2 0.2826 0.3430 0.8691 1.0
C C78 2 0.2971 0.4656 0.3050 1.0
C C79 2 0.3191 0.5749 0.1016 1.0
C C80 2 0.3196 0.2145 0.5750 1.0
C C81 2 0.3279 0.3589 0.7209 1.0
C C82 2 0.3672 0.3185 0.8284 1.0
C C83 2 0.3958 0.4215 0.6633 1.0
C C84 2 0.4078 0.1396 0.8552 1.0
C C85 2 0.4213 0.6119 0.6700 1.0
C C86 2 0.4219 0.1436 0.6160 1.0
C C87 2 0.4407 0.6271 0.8483 1.0
C C88 2 0.4489 0.4415 0.8788 1.0
C C89 2 0.4712 0.6601 0.5962 1.0
C C90 2 0.4772 0.2952 0.6713 1.0
C C91 2 0.4825 0.6635 0.7672 1.0
N N92 2 0.0990 0.6698 0.3410 1.0
N N93 2 0.2493 0.0542 0.6837 1.0
O O94 2 0.1035 0.1211 0.6987 1.0
O O95 2 0.1198 0.9552 0.1585 1.0
O O96 2 0.2193 0.7230 0.4729 1.0
O O97 2 0.3005 0.9460 0.1336 1.0
O O98 2 0.3338 0.7086 0.6532 1.0
O O99 2 0.3373 0.3915 0.5671 1.0
]
|
[0.259,0.259,0.306,0.186,0.436,0.36,0.274,0.263,0.083,0.752,0.377,0.175,0.138,0.348,0.321,0.71,0.73,0.2,0.239,0.286,1.0,0.997,0.972,0.936,0.726,0.71,0.636,0.631,0.612,0.553,0.507,0.466,0.463,0.462,0.461,0.426,0.423,0.381,0.374,0.372]
|
COD
|
2218940
|
C15H14O3S
|
data_[H112C120S8O24]
loop_
_atom_type_symbol
_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 [12.1509]
_cell_length_b [14.3118]
_cell_length_c [17.3824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15SO3]
_chemical_formula_sum '[H112 C120 S8 O24]'
_cell_volume [2728.4098]
_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 0.0047 0.0323 0.1766 1.0
H H1 4 0.0205 0.2124 0.2787 1.0
H H2 4 0.0549 0.0238 0.9090 1.0
H H3 4 0.0657 0.0881 0.0753 1.0
H H4 4 0.0743 0.5411 0.0987 1.0
H H5 4 0.1151 0.0247 0.8453 1.0
H H6 4 0.1235 0.1572 0.4435 1.0
H H7 4 0.1369 0.1989 0.0114 1.0
H H8 4 0.1543 0.1025 0.6660 1.0
H H9 4 0.1674 0.6492 0.0493 1.0
H H10 4 0.1868 0.2484 0.7470 1.0
H H11 4 0.2120 0.6478 0.2683 1.0
H H12 4 0.2213 0.6082 0.6791 1.0
H H13 4 0.2456 0.7300 0.2226 1.0
H H14 4 0.2669 0.0087 0.2868 1.0
H H15 4 0.2843 0.5621 0.5690 1.0
H H16 4 0.2933 0.6278 0.9806 1.0
H H17 4 0.3383 0.5406 0.3583 1.0
H H18 4 0.3436 0.6906 0.3091 1.0
H H19 4 0.3526 0.0137 0.9842 1.0
H H20 4 0.3649 0.6720 0.0712 1.0
H H21 4 0.3676 0.1280 0.5656 1.0
H H22 4 0.3929 0.0417 0.5199 1.0
H H23 4 0.4144 0.6830 0.0020 1.0
H H24 4 0.4363 0.1835 0.9577 1.0
H H25 4 0.4520 0.1693 0.7018 1.0
H H26 4 0.4655 0.2116 0.8340 1.0
H H27 4 0.4966 0.0807 0.6043 1.0
C C28 4 0.0012 0.0602 0.4055 1.0
C C29 4 0.0058 0.7126 0.0240 1.0
C C30 4 0.0141 0.5885 0.8310 1.0
C C31 4 0.0192 0.1409 0.0508 1.0
C C32 4 0.0224 0.2343 0.7487 1.0
C C33 4 0.0474 0.1426 0.4409 1.0
C C34 4 0.0618 0.2076 0.0126 1.0
C C35 4 0.0706 0.5004 0.8732 1.0
C C36 4 0.0709 0.5125 0.3685 1.0
C C37 4 0.0926 0.6530 0.4477 1.0
C C38 4 0.0990 0.1280 0.6841 1.0
C C39 4 0.1170 0.2119 0.7305 1.0
C C40 4 0.1204 0.7015 0.0238 1.0
C C41 4 0.1640 0.7321 0.4860 1.0
C C42 4 0.2582 0.5514 0.6788 1.0
C C43 4 0.2755 0.6747 0.2565 1.0
C C44 4 0.2838 0.0150 0.2397 1.0
C C45 4 0.2939 0.5244 0.6150 1.0
C C46 4 0.3423 0.6798 0.0115 1.0
C C47 4 0.3445 0.0636 0.1278 1.0
C C48 4 0.3530 0.5238 0.2488 1.0
C C49 4 0.3607 0.0017 0.8269 1.0
C C50 4 0.3792 0.0752 0.9965 1.0
C C51 4 0.3867 0.0400 0.7006 1.0
C C52 4 0.3881 0.1182 0.0755 1.0
C C53 4 0.4022 0.0913 0.8602 1.0
C C54 4 0.4084 0.1228 0.9418 1.0
C C55 4 0.4105 0.0697 0.5742 1.0
C C56 4 0.4289 0.1273 0.7329 1.0
C C57 4 0.4367 0.1525 0.8124 1.0
S S58 4 0.0911 0.6554 0.7884 1.0
S S59 4 0.3501 0.1112 0.2205 1.0
O O60 4 0.1424 0.5932 0.4104 1.0
O O61 4 0.1723 0.0218 0.3800 1.0
O O62 4 0.2737 0.7351 0.4823 1.0
O O63 4 0.3133 0.6087 0.2111 1.0
O O64 4 0.3723 0.0083 0.6228 1.0
O O65 4 0.4296 0.1976 0.0973 1.0
]
|
[0.288,0.27,0.26,0.255,0.363,0.267,0.219,0.624,0.275,0.279,0.279,0.591,0.334,0.279,0.169,0.295,0.192,0.445,0.343,0.252,1.0,0.918,0.888,0.783,0.507,0.499,0.485,0.449,0.415,0.405,0.377,0.359,0.344,0.338,0.322,0.318,0.306,0.279,0.258,0.251]
|
COD
|
2224357
|
C28H27AuNOPS
|
data_[P2H54Au2C56S2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6676]
_cell_length_b [12.1397]
_cell_length_c [13.2378]
_cell_angle_alpha [65.4820]
_cell_angle_beta [89.7650]
_cell_angle_gamma [80.6350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH27AuC28SNO]
_chemical_formula_sum '[P2 H54 Au2 C56 S2 N2 O2]'
_cell_volume [1247.2955]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2885 0.2619 0.2863 1.0
H H1 2 0.0671 0.3331 0.4138 1.0
H H2 2 0.0678 0.3341 0.5892 1.0
H H3 2 0.0921 0.0294 0.9361 1.0
H H4 2 0.1009 0.7779 0.8342 1.0
H H5 2 0.1145 0.8267 0.3291 1.0
H H6 2 0.1196 0.8701 0.4846 1.0
H H7 2 0.1352 0.1128 0.8141 1.0
H H8 2 0.1759 0.9656 0.1587 1.0
H H9 2 0.1825 0.9488 0.6981 1.0
H H10 2 0.1844 0.5777 0.3596 1.0
H H11 2 0.1924 0.0535 0.4675 1.0
H H12 2 0.2190 0.4971 0.7133 1.0
H H13 2 0.2461 0.1490 0.1404 1.0
H H14 2 0.2748 0.5355 0.5911 1.0
H H15 2 0.2759 0.5950 0.9222 1.0
H H16 2 0.2911 0.6185 0.6551 1.0
H H17 2 0.2960 0.2643 0.7034 1.0
H H18 2 0.3432 0.9484 0.9036 1.0
H H19 2 0.3482 0.7387 0.0581 1.0
H H20 2 0.3558 0.9910 0.0009 1.0
H H21 2 0.3988 0.0744 0.8797 1.0
H H22 2 0.4034 0.3674 0.8692 1.0
H H23 2 0.4331 0.4705 0.4322 1.0
H H24 2 0.4413 0.9349 0.6488 1.0
H H25 2 0.4657 0.4204 0.1259 1.0
H H26 2 0.4755 0.8226 0.5255 1.0
H H27 2 0.4786 0.8221 0.3500 1.0
Au Au28 2 0.1338 0.4398 0.1723 1.0
C C29 2 0.0164 0.2714 0.8901 1.0
C C30 2 0.1424 0.9008 0.3228 1.0
C C31 2 0.1460 0.9261 0.4155 1.0
C C32 2 0.1596 0.3020 0.4609 1.0
C C33 2 0.1605 0.3033 0.5653 1.0
C C34 2 0.1632 0.0843 0.8936 1.0
C C35 2 0.1794 0.9837 0.2211 1.0
C C36 2 0.1892 0.0357 0.4049 1.0
C C37 2 0.2052 0.7725 0.8144 1.0
C C38 2 0.2216 0.0927 0.2101 1.0
C C39 2 0.2276 0.1190 0.3033 1.0
C C40 2 0.2387 0.6696 0.2015 1.0
C C41 2 0.2535 0.8744 0.7330 1.0
C C42 2 0.2677 0.5889 0.3127 1.0
C C43 2 0.2956 0.2601 0.6341 1.0
C C44 2 0.2960 0.2546 0.4263 1.0
C C45 2 0.2963 0.5348 0.6633 1.0
C C46 2 0.3095 0.6633 0.8666 1.0
C C47 2 0.3300 0.0188 0.9220 1.0
C C48 2 0.3647 0.6845 0.1339 1.0
C C49 2 0.4077 0.8658 0.7031 1.0
C C50 2 0.4168 0.5244 0.3562 1.0
C C51 2 0.4302 0.2107 0.6016 1.0
C C52 2 0.4315 0.2093 0.4973 1.0
C C53 2 0.4580 0.4620 0.7104 1.0
C C54 2 0.4632 0.6537 0.8375 1.0
C C55 2 0.4870 0.3795 0.8225 1.0
C C56 2 0.4880 0.2449 0.2467 1.0
S S57 2 0.0343 0.3835 0.9390 1.0
N N58 2 0.0908 0.7459 0.1633 1.0
O O59 2 0.1531 0.1881 0.9227 1.0
]
|
[0.292,0.256,0.224,0.136,0.254,0.527,0.349,0.24,0.339,0.424,0.343,0.326,0.257,0.265,0.39,0.282,0.531,0.328,0.413,0.446,1.0,0.895,0.729,0.649,0.63,0.531,0.53,0.517,0.477,0.464,0.451,0.45,0.441,0.429,0.428,0.416,0.41,0.408,0.4,0.399]
|
COD
|
2233433
|
C40H46N8O20Zn
|
data_[Zn4H184C160N32O80]
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 [20.8700]
_cell_length_b [15.0080]
_cell_length_c [15.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH46C40(N2O5)4]
_chemical_formula_sum '[Zn4 H184 C160 N32 O80]'
_cell_volume [4567.8457]
_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 0.4736 0.7500 1.0
H H1 8 0.0096 0.2061 0.6517 1.0
H H2 8 0.0130 0.1254 0.1129 1.0
H H3 8 0.0242 0.2985 0.0218 1.0
H H4 8 0.0408 0.1034 0.3572 1.0
H H5 8 0.0500 0.1239 0.6688 1.0
H H6 8 0.0558 0.0525 0.4403 1.0
H H7 8 0.0650 0.3623 0.6298 1.0
H H8 8 0.0689 0.3549 0.1785 1.0
H H9 8 0.0724 0.0364 0.2401 1.0
H H10 8 0.0878 0.4964 0.9546 1.0
H H11 8 0.1017 0.0138 0.8011 1.0
H H12 8 0.1036 0.3037 0.3647 1.0
H H13 8 0.1063 0.4469 0.6204 1.0
H H14 8 0.1178 0.0267 0.4786 1.0
H H15 8 0.1219 0.2109 0.6235 1.0
H H16 8 0.1309 0.1796 0.8902 1.0
H H17 8 0.1539 0.0397 0.1391 1.0
H H18 8 0.1554 0.1653 0.3926 1.0
H H19 8 0.1619 0.4282 0.3471 1.0
H H20 8 0.1747 0.3203 0.1007 1.0
H H21 8 0.2116 0.4009 0.8251 1.0
H H22 8 0.2129 0.4756 0.5703 1.0
H H23 8 0.2251 0.0806 0.6480 1.0
C C24 8 0.0074 0.3464 0.0458 1.0
C C25 8 0.0319 0.3780 0.1320 1.0
C C26 8 0.0542 0.4601 0.4405 1.0
C C27 8 0.0911 0.3885 0.5948 1.0
C C28 8 0.0944 0.3445 0.8350 1.0
C C29 8 0.1487 0.2980 0.3682 1.0
C C30 8 0.1516 0.3314 0.6040 1.0
C C31 8 0.1614 0.2976 0.8551 1.0
C C32 8 0.1626 0.1537 0.1498 1.0
C C33 8 0.1678 0.2091 0.8822 1.0
C C34 8 0.1789 0.2154 0.3843 1.0
C C35 8 0.1840 0.3734 0.3569 1.0
C C36 8 0.2159 0.2909 0.1120 1.0
C C37 8 0.2161 0.3418 0.8442 1.0
C C38 8 0.2189 0.2144 0.6250 1.0
C C39 8 0.2216 0.2016 0.1385 1.0
C C40 8 0.2291 0.1639 0.8976 1.0
C C41 8 0.2337 0.0659 0.9194 1.0
C C42 8 0.2464 0.2105 0.3876 1.0
C C43 8 0.2487 0.1308 0.6402 1.0
N N44 8 0.0069 0.4503 0.3594 1.0
N N45 8 0.0472 0.3987 0.4994 1.0
N N46 8 0.1544 0.2437 0.6187 1.0
N N47 8 0.2097 0.3616 0.5991 1.0
O O48 8 0.0038 0.1323 0.3445 1.0
O O49 8 0.0357 0.1703 0.6368 1.0
O O50 8 0.0486 0.3129 0.8594 1.0
O O51 8 0.0786 0.0167 0.4818 1.0
O O52 8 0.0834 0.0183 0.7433 1.0
O O53 8 0.0889 0.4174 0.7905 1.0
O O54 8 0.1073 0.1942 0.1317 1.0
O O55 8 0.1724 0.0749 0.1806 1.0
O O56 8 0.1820 0.0248 0.9181 1.0
O O57 8 0.2084 0.4701 0.0653 1.0
]
|
[0.478,0.288,0.302,0.555,0.2,0.333,0.619,0.255,0.24,0.623,0.906,0.558,0.45,0.423,0.872,0.511,0.354,0.24,0.506,0.316,1.0,0.877,0.732,0.67,0.65,0.526,0.46,0.442,0.419,0.404,0.394,0.372,0.356,0.341,0.339,0.332,0.311,0.308,0.307,0.307]
|
COD
|
2200254
|
C11H10O2
|
data_[H40C44O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9270]
_cell_length_b [10.2311]
_cell_length_c [11.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11O2]
_chemical_formula_sum '[H40 C44 O8]'
_cell_volume [858.1113]
_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 0.0535 0.6224 0.0373 1.0
H H1 4 0.1013 0.1635 0.9867 1.0
H H2 4 0.1252 0.6610 0.3979 1.0
H H3 4 0.2014 0.7441 0.2411 1.0
H H4 4 0.2088 0.0902 0.2517 1.0
H H5 4 0.3273 0.0617 0.5199 1.0
H H6 4 0.3389 0.1857 0.2346 1.0
H H7 4 0.3636 0.5229 0.2264 1.0
H H8 4 0.3887 0.5365 0.5510 1.0
H H9 4 0.4536 0.7005 0.9633 1.0
C C10 4 0.0166 0.6820 0.9551 1.0
C C11 4 0.0685 0.1295 0.6899 1.0
C C12 4 0.0750 0.1898 0.0588 1.0
C C13 4 0.1133 0.6877 0.4777 1.0
C C14 4 0.2174 0.1765 0.2163 1.0
C C15 4 0.2692 0.6527 0.6221 1.0
C C16 4 0.2904 0.7002 0.7470 1.0
C C17 4 0.4006 0.5698 0.6345 1.0
C C18 4 0.4301 0.0842 0.6105 1.0
C C19 4 0.4400 0.6668 0.8793 1.0
C C20 4 0.4510 0.0350 0.7329 1.0
O O21 4 0.0469 0.0245 0.7270 1.0
O O22 4 0.1833 0.2189 0.7863 1.0
]
|
[0.279,0.354,0.231,0.192,0.367,0.553,0.313,0.15,0.245,0.33,0.506,0.351,0.231,0.436,0.387,0.2,0.21,0.476,0.297,0.607,1.0,0.983,0.61,0.444,0.413,0.333,0.329,0.326,0.294,0.284,0.264,0.263,0.251,0.25,0.245,0.238,0.238,0.236,0.223,0.217]
|
COD
|
2231436
|
C11H12OS
|
data_[H48C43.996S4O4]
loop_
_atom_type_symbol
_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 [12.0667]
_cell_length_b [11.0576]
_cell_length_c [7.3003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H48C43.996S4O4]
_chemical_formula_sum '[H48 C43.996 S4 O4]'
_cell_volume [957.8549]
_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 4 0.0011 0.6381 0.4089 0.899
H H1 4 0.0276 0.2304 0.2461 0.101
H H2 4 0.0501 0.2228 0.2636 0.899
H H3 4 0.0528 0.1179 0.1219 0.101
H H4 4 0.0544 0.1004 0.3400 0.101
H H5 4 0.0642 0.6353 0.0537 0.899
H H6 4 0.0734 0.0802 0.2738 0.899
H H7 4 0.0991 0.0091 0.5994 0.101
H H8 4 0.1105 0.0559 0.6303 0.899
H H9 4 0.1270 0.6011 0.4508 0.101
H H10 4 0.1391 0.0687 0.8012 0.101
H H11 4 0.1405 0.0275 0.8497 0.899
H H12 4 0.2287 0.2089 0.0749 1.0
H H13 4 0.2639 0.0080 0.2046 1.0
H H14 4 0.2807 0.5143 0.0783 1.0
H H15 4 0.3201 0.0303 0.7903 1.0
H H16 4 0.3805 0.7054 0.8670 1.0
H H17 4 0.4028 0.1817 0.5504 1.0
C C18 4 0.0181 0.1430 0.2272 1.0
C C19 4 0.1057 0.6127 0.3130 0.1
C C20 4 0.1454 0.5038 0.2244 1.0
C C21 4 0.1800 0.7156 0.2606 1.0
C C22 4 0.2694 0.5254 0.2082 1.0
C C23 4 0.2906 0.6544 0.2694 1.0
C C24 4 0.3019 0.1758 0.1124 1.0
C C25 4 0.3215 0.0625 0.1851 1.0
C C26 4 0.3879 0.7137 0.3273 1.0
C C27 4 0.4018 0.2385 0.0985 1.0
C C28 4 0.4981 0.1717 0.1624 1.0
C C29 4 0.0860 0.6245 0.1915 0.899
S S30 4 0.4625 0.0309 0.2369 1.0
O O31 4 0.1655 0.6778 0.7915 1.0
]
|
[0.166,0.196,0.215,0.188,0.384,0.265,0.571,0.873,0.748,0.549,0.386,0.29,0.408,0.709,0.316,0.77,0.596,0.421,0.457,0.618,1.0,0.369,0.287,0.215,0.209,0.134,0.122,0.119,0.109,0.108,0.103,0.097,0.083,0.082,0.075,0.073,0.07,0.068,0.067,0.067]
|
COD
|
2235059
|
C16H18S2
|
data_[H72C64S8]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3640]
_cell_length_b [7.6408]
_cell_length_c [18.1106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8S]
_chemical_formula_sum '[H72 C64 S8]'
_cell_volume [1433.9010]
_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 0.0002 0.5382 0.4208 1.0
H H1 4 0.0039 0.5400 0.8561 1.0
H H2 4 0.0361 0.1611 0.5761 1.0
H H3 4 0.0706 0.2139 0.8610 1.0
H H4 4 0.1205 0.5178 0.7534 1.0
H H5 4 0.1895 0.1889 0.7528 1.0
H H6 4 0.2373 0.6070 0.7108 1.0
H H7 4 0.2407 0.5869 0.2071 1.0
H H8 4 0.2457 0.1566 0.0143 1.0
H H9 4 0.2582 0.5397 0.7939 1.0
H H10 4 0.3014 0.6058 0.4497 1.0
H H11 4 0.3022 0.1287 0.6007 1.0
H H12 4 0.4019 0.7435 0.4853 1.0
H H13 4 0.4278 0.2271 0.4258 1.0
H H14 4 0.4285 0.2426 0.3377 1.0
H H15 4 0.4502 0.5330 0.3004 1.0
H H16 4 0.4509 0.6576 0.1191 1.0
H H17 4 0.4571 0.1908 0.6925 1.0
C C18 4 0.0367 0.6269 0.8924 1.0
C C19 4 0.0505 0.5485 0.3777 1.0
C C20 4 0.0822 0.7144 0.3515 1.0
C C21 4 0.0912 0.1018 0.8419 1.0
C C22 4 0.1563 0.7299 0.2874 1.0
C C23 4 0.1622 0.0869 0.7781 1.0
C C24 4 0.1931 0.5778 0.2513 1.0
C C25 4 0.1966 0.5931 0.7589 1.0
C C26 4 0.3084 0.1312 0.0517 1.0
C C27 4 0.3279 0.6661 0.4959 1.0
C C28 4 0.3416 0.2409 0.6031 1.0
C C29 4 0.3655 0.5340 0.5543 1.0
C C30 4 0.4327 0.2218 0.1577 1.0
C C31 4 0.4559 0.5739 0.6107 1.0
C C32 4 0.4819 0.2477 0.3828 1.0
C C33 4 0.4882 0.0573 0.1615 1.0
S S34 4 0.1620 0.5235 0.9505 1.0
S S35 4 0.1930 0.7046 0.0314 1.0
]
|
[0.34,0.34,0.391,0.253,0.276,0.438,0.281,0.23,0.407,0.741,0.394,0.273,0.827,0.708,0.669,0.765,0.912,0.468,0.463,0.699,1.0,0.914,0.444,0.33,0.313,0.298,0.253,0.236,0.236,0.225,0.22,0.218,0.217,0.207,0.204,0.197,0.195,0.194,0.189,0.189]
|
COD
|
2016320
|
C27H20ClFN2O
|
data_[H80C108N8Cl4O4F4]
loop_
_atom_type_symbol
_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 [17.7280]
_cell_length_b [11.0132]
_cell_length_c [11.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C27N2ClOF]
_chemical_formula_sum '[H80 C108 N8 Cl4 O4 F4]'
_cell_volume [2189.5618]
_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 0.0187 0.0430 0.1090 1.0
H H1 4 0.0242 0.1840 0.4090 1.0
H H2 4 0.0558 0.7290 0.9120 1.0
H H3 4 0.0671 0.5350 0.2560 1.0
H H4 4 0.0711 0.2240 0.9890 1.0
H H5 4 0.1331 0.1460 0.3250 1.0
H H6 4 0.1396 0.7240 0.7710 1.0
H H7 4 0.1738 0.1530 0.7730 1.0
H H8 4 0.2214 0.6390 0.0890 1.0
H H9 4 0.2522 0.1990 0.5830 1.0
H H10 4 0.2523 0.0600 0.3050 1.0
H H11 4 0.2688 0.5020 0.3070 1.0
H H12 4 0.3180 0.7370 0.5530 1.0
H H13 4 0.3501 0.5630 0.7630 1.0
H H14 4 0.3822 0.1350 0.5520 1.0
H H15 4 0.3860 0.7240 0.8880 1.0
H H16 4 0.4279 0.1630 0.3450 1.0
H H17 4 0.4506 0.5270 0.1380 1.0
H H18 4 0.4890 0.0080 0.1660 1.0
H H19 4 0.4976 0.1810 0.9290 1.0
C C20 4 0.0170 0.1006 0.6562 1.0
C C21 4 0.0239 0.5119 0.6665 1.0
C C22 4 0.0263 0.0184 0.7499 1.0
C C23 4 0.0453 0.6775 0.8483 1.0
C C24 4 0.0696 0.1933 0.4649 1.0
C C25 4 0.0700 0.1043 0.5655 1.0
C C26 4 0.0852 0.5885 0.6731 1.0
C C27 4 0.0965 0.6718 0.7640 1.0
C C28 4 0.1429 0.1617 0.4093 1.0
C C29 4 0.2040 0.2426 0.9272 1.0
C C30 4 0.2097 0.1522 0.8430 1.0
C C31 4 0.2256 0.5264 0.9501 1.0
C C32 4 0.2461 0.6232 0.0242 1.0
C C33 4 0.2544 0.2416 0.0288 1.0
C C34 4 0.2632 0.0628 0.8607 1.0
C C35 4 0.2661 0.5053 0.8537 1.0
C C36 4 0.3051 0.6972 0.0013 1.0
C C37 4 0.3100 0.1548 0.0456 1.0
C C38 4 0.3130 0.0651 0.9613 1.0
C C39 4 0.3252 0.5813 0.8313 1.0
C C40 4 0.3447 0.6772 0.9047 1.0
C C41 4 0.3996 0.2493 0.6902 1.0
C C42 4 0.4065 0.1434 0.6279 1.0
C C43 4 0.4345 0.2383 0.3037 1.0
C C44 4 0.4478 0.0488 0.6812 1.0
C C45 4 0.4766 0.1661 0.8544 1.0
C C46 4 0.4831 0.0600 0.7938 1.0
N N47 4 0.1236 0.0251 0.5646 1.0
N N48 4 0.1646 0.0477 0.4709 1.0
Cl Cl49 4 0.1494 0.5779 0.5661 1.0
O O50 4 0.3617 0.1482 0.1450 1.0
F F51 4 0.3666 0.5220 0.4806 1.0
]
|
[0.211,0.261,0.211,0.189,0.348,0.309,0.388,0.309,0.425,0.331,0.292,0.283,0.392,0.233,0.111,0.331,0.765,0.936,0.292,0.14,1.0,0.846,0.743,0.672,0.557,0.556,0.552,0.517,0.512,0.497,0.391,0.326,0.289,0.286,0.286,0.268,0.263,0.246,0.232,0.217]
|
COD
|
2207597
|
C12H7Cl2NO6
|
data_[H14C24N2Cl4O12]
loop_
_atom_type_symbol
_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 [Pc]
_cell_length_a [10.7715]
_cell_length_b [5.4301]
_cell_length_c [12.9139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H7C12N(ClO3)2]
_chemical_formula_sum '[H14 C24 N2 Cl4 O12]'
_cell_volume [656.8929]
_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 0.0854 0.1752 0.8193 1.0
H H1 2 0.2780 0.0360 0.4130 1.0
H H2 2 0.3393 0.3383 0.3127 1.0
H H3 2 0.3480 0.2780 0.6200 1.0
H H4 2 0.9296 0.1225 0.6199 1.0
H H5 2 0.9340 0.4620 0.3220 1.0
H H6 2 0.9773 0.1748 0.0148 1.0
C C7 2 0.0118 0.0270 0.6581 1.0
C C8 2 0.0409 0.1492 0.0952 1.0
C C9 2 0.1045 0.0588 0.7762 1.0
C C10 2 0.1653 0.2872 0.1527 1.0
C C11 2 0.2009 0.4771 0.0870 1.0
C C12 2 0.2557 0.2473 0.2722 1.0
C C13 2 0.5089 0.0822 0.1240 1.0
C C14 2 0.5169 0.2961 0.0488 1.0
C C15 2 0.6236 0.0505 0.2362 1.0
C C16 2 0.6479 0.4426 0.0960 1.0
C C17 2 0.7504 0.1950 0.2815 1.0
C C18 2 0.7566 0.3968 0.2045 1.0
N N19 2 0.2233 0.0776 0.3302 1.0
Cl Cl20 2 0.6212 0.1837 0.8272 1.0
Cl Cl21 2 0.6530 0.3240 0.5071 1.0
O O22 2 0.1316 0.4925 0.4804 1.0
O O23 2 0.3162 0.4008 0.6596 1.0
O O24 2 0.3945 0.0452 0.5726 1.0
O O25 2 0.4125 0.3369 0.9525 1.0
O O26 2 0.8569 0.1691 0.3795 1.0
O O27 2 0.8794 0.4775 0.7542 1.0
]
|
[0.404,0.436,0.445,0.489,0.794,0.794,0.366,0.366,0.253,0.253,0.307,0.365,0.848,0.818,0.666,0.666,0.768,0.768,0.618,0.653,1.0,0.998,0.618,0.615,0.264,0.263,0.251,0.249,0.23,0.22,0.21,0.209,0.206,0.205,0.198,0.19,0.185,0.181,0.155,0.154]
|
COD
|
2017103
|
C12H14Cl2N10O4
|
data_[H28C24N20Cl4O8]
loop_
_atom_type_symbol
_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 [4.3758]
_cell_length_b [17.1354]
_cell_length_c [11.1188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N5ClO2]
_chemical_formula_sum '[H28 C24 N20 Cl4 O8]'
_cell_volume [828.2446]
_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 0.0280 0.7036 0.0232 1.0
H H1 4 0.0440 0.7015 0.5141 1.0
H H2 4 0.2340 0.5761 0.9272 1.0
H H3 4 0.2780 0.0857 0.8292 1.0
H H4 4 0.3130 0.6449 0.3730 1.0
H H5 4 0.3835 0.1502 0.2768 1.0
H H6 4 0.4858 0.0025 0.2969 1.0
C C7 4 0.0550 0.5418 0.4862 1.0
C C8 4 0.2701 0.7411 0.8990 1.0
C C9 4 0.3714 0.6707 0.8504 1.0
C C10 4 0.4418 0.1976 0.2456 1.0
C C11 4 0.4437 0.1741 0.7419 1.0
C C12 4 0.4785 0.5517 0.7991 1.0
N N13 4 0.0901 0.7485 0.9850 1.0
N N14 4 0.3256 0.5928 0.8731 1.0
N N15 4 0.3406 0.2391 0.7932 1.0
N N16 4 0.3753 0.6946 0.3454 1.0
N N17 4 0.3795 0.0988 0.7716 1.0
Cl Cl18 4 0.0291 0.0839 0.4076 1.0
O O19 4 0.0250 0.0961 0.9490 1.0
O O20 4 0.2163 0.5488 0.4014 1.0
]
|
[0.255,0.55,0.279,0.353,0.627,0.882,0.538,0.639,0.41,0.52,0.306,0.33,0.661,0.525,0.401,0.356,0.279,0.906,0.408,0.311,1.0,0.156,0.139,0.1,0.098,0.082,0.078,0.076,0.073,0.073,0.069,0.068,0.064,0.06,0.059,0.052,0.051,0.05,0.049,0.048]
|
COD
|
2008642
|
C24H30N2O4
|
data_[H120C96N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8600]
_cell_length_b [16.4610]
_cell_length_c [20.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C12NO2]
_chemical_formula_sum '[H120 C96 N8 O16]'
_cell_volume [2302.0373]
_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 0.0047 0.7987 0.1592 1.0
H H1 4 0.0049 0.5672 0.5816 1.0
H H2 4 0.0174 0.5819 0.3758 1.0
H H3 4 0.0191 0.2887 0.8686 1.0
H H4 4 0.0207 0.0773 0.6548 1.0
H H5 4 0.0234 0.3754 0.2346 1.0
H H6 4 0.0301 0.7598 0.4075 1.0
H H7 4 0.0339 0.4584 0.7587 1.0
H H8 4 0.0363 0.9553 0.5072 1.0
H H9 4 0.0365 0.5348 0.3093 1.0
H H10 4 0.0427 0.2056 0.3429 1.0
H H11 4 0.0527 0.9914 0.1292 1.0
H H12 4 0.0557 0.9977 0.3958 1.0
H H13 4 0.0626 0.5115 0.9404 1.0
H H14 4 0.0659 0.3819 0.8662 1.0
H H15 4 0.0840 0.1687 0.6507 1.0
H H16 4 0.0940 0.6402 0.4907 1.0
H H17 4 0.1029 0.2520 0.5319 1.0
H H18 4 0.1036 0.1212 0.7171 1.0
H H19 4 0.1088 0.3443 0.6171 1.0
H H20 4 0.1127 0.8116 0.2993 1.0
H H21 4 0.1135 0.5218 0.0149 1.0
H H22 4 0.1413 0.2733 0.9960 1.0
H H23 4 0.1429 0.7366 0.1943 1.0
H H24 4 0.1538 0.2735 0.4590 1.0
H H25 4 0.1737 0.3948 0.7262 1.0
H H26 4 0.1748 0.5818 0.6782 1.0
H H27 4 0.2045 0.3197 0.8313 1.0
H H28 4 0.2222 0.0082 0.2980 1.0
H H29 4 0.2372 0.3266 0.5163 1.0
C C30 4 0.0024 0.8764 0.8855 1.0
C C31 4 0.0100 0.7487 0.1834 1.0
C C32 4 0.0118 0.5090 0.9842 1.0
C C33 4 0.0222 0.3249 0.2102 1.0
C C34 4 0.0263 0.1278 0.6782 1.0
C C35 4 0.0380 0.4072 0.7351 1.0
C C36 4 0.0421 0.0421 0.1522 1.0
C C37 4 0.0479 0.8397 0.7206 1.0
C C38 4 0.0679 0.9171 0.8292 1.0
C C39 4 0.0715 0.3318 0.8422 1.0
C C40 4 0.0765 0.2947 0.0909 1.0
C C41 4 0.0986 0.8830 0.9445 1.0
C C42 4 0.1099 0.2571 0.2535 1.0
C C43 4 0.1104 0.6026 0.5836 1.0
C C44 4 0.1271 0.2955 0.5016 1.0
C C45 4 0.1289 0.3371 0.1465 1.0
C C46 4 0.1636 0.6456 0.5296 1.0
C C47 4 0.1674 0.0296 0.3935 1.0
C C48 4 0.1789 0.3027 0.0328 1.0
C C49 4 0.1805 0.7238 0.7700 1.0
C C50 4 0.2133 0.6114 0.6416 1.0
C C51 4 0.2319 0.0699 0.4487 1.0
C C52 4 0.2324 0.9639 0.8346 1.0
C C53 4 0.2425 0.1409 0.2041 1.0
N N54 4 0.0286 0.7631 0.7565 1.0
N N55 4 0.0910 0.1807 0.2173 1.0
O O56 4 0.0407 0.8469 0.0018 1.0
O O57 4 0.1447 0.0667 0.5089 1.0
O O58 4 0.1678 0.6524 0.8038 1.0
O O59 4 0.2318 0.0692 0.1709 1.0
]
|
[0.273,0.23,0.265,0.291,0.193,0.202,0.228,0.28,0.288,0.284,0.193,0.245,0.24,0.324,0.455,0.187,0.302,0.297,0.231,0.542,1.0,0.785,0.568,0.543,0.539,0.504,0.497,0.451,0.446,0.411,0.411,0.377,0.306,0.304,0.248,0.235,0.21,0.193,0.172,0.164]
|
COD
|
2241515
|
C18H18N2O4S2
|
data_[H72C72S8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8841]
_cell_length_b [12.2326]
_cell_length_c [20.1911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C9SNO2]
_chemical_formula_sum '[H72 C72 S8 N8 O16]'
_cell_volume [1700.3014]
_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 0.0423 0.2157 0.0198 1.0
H H1 4 0.0628 0.9129 0.8363 1.0
H H2 4 0.0688 0.7299 0.6287 1.0
H H3 4 0.0750 0.6890 0.0294 1.0
H H4 4 0.0833 0.4584 0.8234 1.0
H H5 4 0.0858 0.7336 0.9166 1.0
H H6 4 0.1106 0.2809 0.7795 1.0
H H7 4 0.1246 0.1601 0.8867 1.0
H H8 4 0.1258 0.3512 0.0968 1.0
H H9 4 0.1358 0.5997 0.7641 1.0
H H10 4 0.2089 0.5237 0.7046 1.0
H H11 4 0.2101 0.4442 0.4488 1.0
H H12 4 0.2248 0.1400 0.3328 1.0
H H13 4 0.2255 0.9628 0.4624 1.0
H H14 4 0.2273 0.0071 0.5750 1.0
H H15 4 0.2373 0.3490 0.2054 1.0
H H16 4 0.2431 0.4830 0.5628 1.0
H H17 4 0.2496 0.0126 0.3486 1.0
C C18 4 0.0025 0.6524 0.3124 1.0
C C19 4 0.0725 0.2347 0.8798 1.0
C C20 4 0.0916 0.2842 0.0054 1.0
C C21 4 0.1142 0.3068 0.9386 1.0
C C22 4 0.1177 0.7593 0.0157 1.0
C C23 4 0.1237 0.7862 0.9487 1.0
C C24 4 0.1431 0.3648 0.0509 1.0
C C25 4 0.1749 0.8364 0.0622 1.0
C C26 4 0.1767 0.2920 0.8231 1.0
C C27 4 0.1843 0.4088 0.9181 1.0
C C28 4 0.1846 0.8893 0.9282 1.0
C C29 4 0.1900 0.4130 0.8428 1.0
C C30 4 0.1940 0.9146 0.8550 1.0
C C31 4 0.2188 0.4644 0.0308 1.0
C C32 4 0.2344 0.9404 0.0429 1.0
C C33 4 0.2366 0.9659 0.9760 1.0
C C34 4 0.2393 0.4875 0.9632 1.0
C C35 4 0.2421 0.5860 0.7329 1.0
S S36 4 0.0413 0.4437 0.2778 1.0
S S37 4 0.1720 0.8031 0.1474 1.0
N N38 4 0.0421 0.3432 0.3281 1.0
N N39 4 0.1169 0.5592 0.3161 1.0
O O40 4 0.1175 0.7407 0.3218 1.0
O O41 4 0.1694 0.1570 0.1956 1.0
O O42 4 0.1724 0.1368 0.6794 1.0
O O43 4 0.1751 0.6856 0.1531 1.0
]
|
[0.292,0.294,0.221,0.221,0.287,0.395,0.295,0.295,0.211,0.409,0.616,0.345,0.254,0.151,0.345,0.337,0.526,0.205,0.334,0.334,1.0,0.952,0.782,0.733,0.664,0.631,0.571,0.568,0.486,0.485,0.483,0.472,0.464,0.454,0.451,0.39,0.329,0.326,0.323,0.322]
|
COD
|
2011960
|
C18H24N2O11
|
data_[H48C36N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.5560]
_cell_length_b [9.1910]
_cell_length_c [12.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H24C18N2O11]
_chemical_formula_sum '[H48 C36 N4 O22]'
_cell_volume [1108.6645]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0130 0.8323 0.1447 1.0
H H1 2 0.0133 0.5992 0.1430 1.0
H H2 2 0.0295 0.8548 0.9790 1.0
H H3 2 0.0549 0.9487 0.6269 1.0
H H4 2 0.0556 0.9718 0.2210 1.0
H H5 2 0.0731 0.8364 0.7991 1.0
H H6 2 0.1003 0.4329 0.8465 1.0
H H7 2 0.1410 0.8503 0.4759 1.0
H H8 2 0.2032 0.1392 0.9957 1.0
H H9 2 0.2054 0.2446 0.6626 1.0
H H10 2 0.2373 0.1087 0.6045 1.0
H H11 2 0.2391 0.7896 0.4224 1.0
H H12 2 0.2736 0.9778 0.7746 1.0
H H13 2 0.2768 0.7706 0.5549 1.0
H H14 2 0.2896 0.4573 0.8299 1.0
H H15 2 0.3042 0.5642 0.2285 1.0
H H16 2 0.3158 0.6120 0.8842 1.0
H H17 2 0.3412 0.6462 0.1369 1.0
H H18 2 0.3418 0.1804 0.4572 1.0
H H19 2 0.3477 0.7266 0.2479 1.0
H H20 2 0.3488 0.2487 0.3465 1.0
H H21 2 0.3560 0.3476 0.4491 1.0
H H22 2 0.3667 0.5303 0.7032 1.0
H H23 2 0.4035 0.6813 0.7635 1.0
C C24 2 0.0113 0.4300 0.8486 1.0
C C25 2 0.0160 0.5150 0.9520 1.0
C C26 2 0.0214 0.9240 0.7760 1.0
C C27 2 0.0467 0.0175 0.8826 1.0
C C28 2 0.0653 0.0083 0.6920 1.0
C C29 2 0.1261 0.6323 0.4548 1.0
C C30 2 0.1639 0.2760 0.3523 1.0
C C31 2 0.1936 0.0732 0.9345 1.0
C C32 2 0.2027 0.7734 0.4795 1.0
C C33 2 0.2139 0.0602 0.7522 1.0
C C34 2 0.2567 0.1568 0.6766 1.0
C C35 2 0.3160 0.2620 0.4060 1.0
C C36 2 0.3566 0.5314 0.8629 1.0
C C37 2 0.3625 0.6362 0.2181 1.0
C C38 2 0.4137 0.5800 0.7759 1.0
C C39 2 0.4367 0.0389 0.1721 1.0
C C40 2 0.4768 0.4742 0.9685 1.0
C C41 2 0.4899 0.0923 0.7189 1.0
N N42 2 0.0150 0.9436 0.9704 1.0
N N43 2 0.4113 0.9917 0.0598 1.0
O O44 2 0.0209 0.6365 0.3475 1.0
O O45 2 0.0420 0.6453 0.9611 1.0
O O46 2 0.0822 0.2013 0.3700 1.0
O O47 2 0.1246 0.3920 0.2782 1.0
O O48 2 0.1505 0.5285 0.5183 1.0
O O49 2 0.2342 0.1436 0.8552 1.0
O O50 2 0.2804 0.9475 0.9852 1.0
O O51 2 0.3494 0.0446 0.2095 1.0
O O52 2 0.4031 0.1902 0.7315 1.0
O O53 2 0.4488 0.9850 0.6609 1.0
O O54 2 0.4801 0.4234 0.0567 1.0
]
|
[0.205,0.253,0.191,0.319,0.203,0.337,0.337,0.276,0.444,0.298,0.158,0.214,0.41,0.335,0.999,0.148,0.951,0.234,0.335,0.662,1.0,0.765,0.568,0.53,0.508,0.503,0.497,0.47,0.459,0.448,0.443,0.432,0.426,0.404,0.404,0.399,0.399,0.388,0.388,0.388]
|
COD
|
2022674
|
C22H23N3O6
|
data_[H46C44N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6790]
_cell_length_b [8.7510]
_cell_length_c [15.1370]
_cell_angle_alpha [92.2400]
_cell_angle_beta [106.0600]
_cell_angle_gamma [109.4600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C22(NO2)3]
_chemical_formula_sum '[H46 C44 N6 O12]'
_cell_volume [1030.6878]
_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 0.0116 0.1821 0.5078 1.0
H H1 2 0.0152 0.7789 0.6989 1.0
H H2 2 0.0255 0.6847 0.9645 1.0
H H3 2 0.0771 0.3734 0.5452 1.0
H H4 2 0.0910 0.2456 0.6171 1.0
H H5 2 0.1117 0.0728 0.8549 1.0
H H6 2 0.1227 0.8789 0.9902 1.0
H H7 2 0.1315 0.6870 0.6723 1.0
H H8 2 0.1411 0.7781 0.2335 1.0
H H9 2 0.1569 0.9714 0.3490 1.0
H H10 2 0.1576 0.3347 0.9235 1.0
H H11 2 0.1746 0.7605 0.0611 1.0
H H12 2 0.1904 0.2041 0.7936 1.0
H H13 2 0.2840 0.6562 0.9576 1.0
H H14 2 0.2946 0.1589 0.1753 1.0
H H15 2 0.3105 0.1263 0.8623 1.0
H H16 2 0.3108 0.6831 0.4824 1.0
H H17 2 0.3233 0.8527 0.5861 1.0
H H18 2 0.3426 0.0411 0.7047 1.0
H H19 2 0.3559 0.3942 0.9273 1.0
H H20 2 0.3778 0.8513 0.9804 1.0
H H21 2 0.3912 0.7705 0.2067 1.0
H H22 2 0.4949 0.2436 0.1863 1.0
C C23 2 0.0362 0.6744 0.6986 1.0
C C24 2 0.0874 0.6381 0.7976 1.0
C C25 2 0.0981 0.2713 0.5556 1.0
C C26 2 0.1360 0.7724 0.9954 1.0
C C27 2 0.2136 0.1640 0.8536 1.0
C C28 2 0.2499 0.8539 0.2700 1.0
C C29 2 0.2566 0.2991 0.9298 1.0
C C30 2 0.2595 0.9685 0.3393 1.0
C C31 2 0.2620 0.4605 0.3410 1.0
C C32 2 0.2667 0.7617 0.9499 1.0
C C33 2 0.2740 0.2909 0.5503 1.0
C C34 2 0.3434 0.3423 0.0937 1.0
C C35 2 0.3876 0.2649 0.1803 1.0
C C36 2 0.3981 0.8494 0.2540 1.0
C C37 2 0.4162 0.6887 0.4729 1.0
C C38 2 0.4185 0.5840 0.4022 1.0
C C39 2 0.4191 0.0806 0.3951 1.0
C C40 2 0.4273 0.4079 0.6121 1.0
C C41 2 0.4293 0.1986 0.4708 1.0
C C42 2 0.4307 0.5164 0.6890 1.0
C C43 2 0.4330 0.9267 0.6228 1.0
C C44 2 0.4441 0.0397 0.6929 1.0
N N45 2 0.2563 0.3601 0.2749 1.0
N N46 2 0.2774 0.1922 0.4824 1.0
N N47 2 0.4096 0.3724 0.2615 1.0
O O48 2 0.0317 0.5109 0.8233 1.0
O O49 2 0.1154 0.4540 0.3584 1.0
O O50 2 0.2094 0.7741 0.8516 1.0
O O51 2 0.2984 0.2349 0.0180 1.0
O O52 2 0.3031 0.5139 0.7113 1.0
O O53 2 0.3488 0.4824 0.0935 1.0
]
|
[0.312,0.295,0.34,0.26,0.242,0.611,0.241,0.51,0.279,0.473,0.248,0.47,0.476,0.12,0.529,0.421,0.126,0.966,0.607,0.494,1.0,0.804,0.487,0.359,0.311,0.287,0.274,0.254,0.235,0.218,0.202,0.197,0.187,0.158,0.146,0.132,0.132,0.125,0.118,0.112]
|
COD
|
2229118
|
C19H14N4O3
|
data_[H56C76N16O12]
loop_
_atom_type_symbol
_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 [20.4590]
_cell_length_b [7.1958]
_cell_length_c [11.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C19N4O3]
_chemical_formula_sum '[H56 C76 N16 O12]'
_cell_volume [1655.9942]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0111 0.6053 0.7942 1.0
H H1 4 0.0171 0.1863 0.5231 1.0
H H2 4 0.0612 0.0338 0.8455 1.0
H H3 4 0.1251 0.1908 0.4710 1.0
H H4 4 0.1712 0.0462 0.8054 1.0
H H5 4 0.1805 0.7169 0.4701 1.0
H H6 4 0.2133 0.5147 0.7977 1.0
H H7 4 0.2921 0.7229 0.4385 1.0
H H8 4 0.3240 0.5169 0.7626 1.0
H H9 4 0.3542 0.0805 0.8572 1.0
H H10 4 0.3631 0.6220 0.5839 1.0
H H11 4 0.4513 0.0600 0.9575 1.0
H H12 4 0.4519 0.5590 0.8351 1.0
H H13 4 0.4541 0.0816 0.5539 1.0
C C14 4 0.0487 0.1557 0.5797 1.0
C C15 4 0.0747 0.0676 0.7698 1.0
C C16 4 0.1132 0.1604 0.5482 1.0
C C17 4 0.1134 0.6173 0.6577 1.0
C C18 4 0.1406 0.0731 0.7463 1.0
C C19 4 0.1603 0.1195 0.6326 1.0
C C20 4 0.1855 0.6162 0.6377 1.0
C C21 4 0.2093 0.6776 0.5295 1.0
C C22 4 0.2289 0.5562 0.7250 1.0
C C23 4 0.2293 0.1247 0.6011 1.0
C C24 4 0.2760 0.6803 0.5105 1.0
C C25 4 0.2950 0.5580 0.7041 1.0
C C26 4 0.3183 0.6204 0.5974 1.0
C C27 4 0.3320 0.1049 0.6267 1.0
C C28 4 0.3928 0.0842 0.6938 1.0
C C29 4 0.3932 0.0768 0.8154 1.0
C C30 4 0.4520 0.0638 0.8748 1.0
C C31 4 0.4521 0.0772 0.6364 1.0
C C32 4 0.4916 0.5634 0.7956 1.0
N N33 4 0.0298 0.1088 0.6885 1.0
N N34 4 0.2551 0.1574 0.4990 1.0
N N35 4 0.3232 0.1432 0.5160 1.0
N N36 4 0.4901 0.5561 0.6779 1.0
O O37 4 0.0740 0.6517 0.5800 1.0
O O38 4 0.0967 0.5789 0.7677 1.0
O O39 4 0.2748 0.0905 0.6869 1.0
]
|
[0.182,0.228,0.167,0.167,0.201,0.228,0.292,0.719,0.353,0.175,0.357,0.337,0.917,0.573,0.429,0.096,0.409,0.462,0.747,0.394,1.0,0.44,0.378,0.327,0.276,0.25,0.21,0.195,0.172,0.127,0.089,0.08,0.076,0.074,0.073,0.07,0.068,0.059,0.052,0.045]
|
COD
|
2216712
|
C26H36O7
|
data_[H144C104O28]
loop_
_atom_type_symbol
_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 [9.8560]
_cell_length_b [14.4920]
_cell_length_c [15.7140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H36C26O7]
_chemical_formula_sum '[H144 C104 O28]'
_cell_volume [2244.4802]
_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 0.0115 0.0408 0.0436 1.0
H H1 4 0.0283 0.0150 0.4997 1.0
H H2 4 0.0360 0.7910 0.0193 1.0
H H3 4 0.0379 0.2360 0.6470 1.0
H H4 4 0.0423 0.6183 0.3130 1.0
H H5 4 0.0465 0.0098 0.5987 1.0
H H6 4 0.0485 0.4524 0.6891 1.0
H H7 4 0.0492 0.7116 0.5658 1.0
H H8 4 0.0516 0.3807 0.0815 1.0
H H9 4 0.0558 0.9676 0.7369 1.0
H H10 4 0.0780 0.5496 0.1722 1.0
H H11 4 0.0794 0.3330 0.6148 1.0
H H12 4 0.0843 0.7394 0.3987 1.0
H H13 4 0.0891 0.2148 0.2598 1.0
H H14 4 0.0960 0.4972 0.7749 1.0
H H15 4 0.0966 0.5307 0.9403 1.0
H H16 4 0.1098 0.6758 0.7140 1.0
H H17 4 0.1137 0.8109 0.7628 1.0
H H18 4 0.1271 0.1238 0.9281 0.5
H H19 4 0.1428 0.8847 0.2347 1.0
H H20 4 0.1498 0.8667 0.5113 1.0
H H21 4 0.1499 0.3112 0.0362 1.0
H H22 4 0.1515 0.2930 0.8896 1.0
H H23 4 0.1703 0.1851 0.5462 1.0
H H24 4 0.1782 0.9470 0.1562 1.0
H H25 4 0.1809 0.2414 0.7560 1.0
H H26 4 0.1850 0.9017 0.6511 1.0
H H27 4 0.1867 0.5978 0.4295 1.0
H H28 4 0.1894 0.4157 0.0436 1.0
H H29 4 0.2089 0.1137 0.6986 1.0
H H30 4 0.2143 0.5696 0.1241 1.0
H H31 4 0.2167 0.5205 0.2129 1.0
H H32 4 0.2300 0.9922 0.3450 0.5
H H33 4 0.2321 0.5369 0.3535 1.0
H H34 4 0.2367 0.8559 0.9127 1.0
H H35 4 0.2393 0.8027 0.6355 1.0
H H36 4 0.2457 0.2787 0.5381 1.0
C C37 4 0.0137 0.4969 0.9478 1.0
C C38 4 0.0365 0.4524 0.7498 1.0
C C39 4 0.0449 0.3927 0.9502 1.0
C C40 4 0.0535 0.2439 0.3100 1.0
C C41 4 0.0590 0.8423 0.0551 1.0
C C42 4 0.0671 0.8032 0.7096 1.0
C C43 4 0.0702 0.3555 0.7855 1.0
C C44 4 0.0718 0.0136 0.0027 1.0
C C45 4 0.0893 0.8381 0.5513 1.0
C C46 4 0.0922 0.7294 0.1715 1.0
C C47 4 0.1080 0.9204 0.9993 1.0
C C48 4 0.1134 0.2772 0.6399 1.0
C C49 4 0.1157 0.3732 0.0360 1.0
C C50 4 0.1213 0.3302 0.3387 1.0
C C51 4 0.1268 0.6513 0.3149 1.0
C C52 4 0.1352 0.3567 0.8763 1.0
C C53 4 0.1585 0.8396 0.6381 1.0
C C54 4 0.1609 0.8087 0.1231 1.0
C C55 4 0.1715 0.3001 0.7282 1.0
C C56 4 0.1717 0.5662 0.1790 1.0
C C57 4 0.1815 0.6608 0.2234 1.0
C C58 4 0.1952 0.9125 0.9310 1.0
C C59 4 0.1966 0.8894 0.1839 1.0
C C60 4 0.2154 0.2328 0.5778 1.0
C C61 4 0.2239 0.5994 0.3731 1.0
O O62 4 0.1346 0.0590 0.9398 0.5
C C63 4 0.1346 0.0590 0.9398 0.5
O O64 4 0.2139 0.9950 0.8935 0.5
C C65 4 0.2139 0.9950 0.8935 0.5
O O66 4 0.0140 0.1842 0.3789 1.0
O O67 4 0.0436 0.7055 0.6963 1.0
O O68 4 0.0667 0.3769 0.4047 1.0
O O69 4 0.0683 0.7441 0.5240 1.0
O O70 4 0.1016 0.7423 0.3471 1.0
O O71 4 0.2240 0.3594 0.3058 1.0
]
|
[0.546,0.497,0.517,0.463,0.38,0.857,0.511,0.4,0.629,0.429,0.351,0.715,0.378,0.428,0.873,0.418,0.446,0.486,0.448,0.79,1.0,0.859,0.835,0.778,0.769,0.733,0.693,0.679,0.657,0.644,0.637,0.576,0.563,0.561,0.553,0.543,0.533,0.529,0.526,0.526]
|
COD
|
2219090
|
C15H11N5O
|
data_[H44C60N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7009]
_cell_length_b [11.1000]
_cell_length_c [25.2650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C15N5O]
_chemical_formula_sum '[H44 C60 N20 O4]'
_cell_volume [1312.8306]
_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 0.0313 0.0548 0.7237 1.0
H H1 4 0.0927 0.6631 0.0546 1.0
H H2 4 0.1512 0.1775 0.7044 1.0
H H3 4 0.1652 0.5663 0.4532 1.0
H H4 4 0.1843 0.1517 0.1052 1.0
H H5 4 0.1875 0.1212 0.8934 1.0
H H6 4 0.2607 0.0776 0.5024 1.0
H H7 4 0.3019 0.6586 0.5330 1.0
H H8 4 0.3210 0.5442 0.3471 1.0
H H9 4 0.3626 0.1898 0.3771 1.0
H H10 4 0.3724 0.0279 0.2190 1.0
C C11 4 0.0215 0.6356 0.7880 1.0
C C12 4 0.0355 0.7006 0.0225 1.0
C C13 4 0.0795 0.6382 0.4619 1.0
C C14 4 0.1297 0.1893 0.0730 1.0
C C15 4 0.1613 0.6933 0.5096 1.0
C C16 4 0.1748 0.1490 0.5118 1.0
C C17 4 0.2200 0.6286 0.8374 1.0
C C18 4 0.2590 0.2033 0.5601 1.0
C C19 4 0.3129 0.1311 0.8673 1.0
C C20 4 0.3265 0.6538 0.7107 1.0
C C21 4 0.3930 0.0309 0.8390 1.0
C C22 4 0.4018 0.7457 0.1826 1.0
C C23 4 0.4139 0.2436 0.8577 1.0
C C24 4 0.4258 0.5393 0.7004 1.0
C C25 4 0.4852 0.1510 0.5964 1.0
N N26 4 0.1194 0.6810 0.2399 1.0
N N27 4 0.1502 0.6978 0.7459 1.0
N N28 4 0.2711 0.6467 0.2015 1.0
N N29 4 0.3748 0.5550 0.9156 1.0
N N30 4 0.4253 0.6992 0.8543 1.0
O O31 4 0.1731 0.5389 0.8709 1.0
]
|
[0.332,0.293,0.251,0.274,0.177,0.302,0.248,0.398,0.18,0.182,0.289,0.309,0.231,0.571,0.289,0.282,0.229,0.333,0.237,0.248,1.0,0.743,0.713,0.545,0.478,0.44,0.405,0.371,0.361,0.355,0.341,0.311,0.294,0.222,0.182,0.176,0.171,0.16,0.148,0.14]
|
COD
|
2200175
|
C19H21N3O
|
data_[H84C76N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0870]
_cell_length_b [14.1978]
_cell_length_c [14.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C19N3O]
_chemical_formula_sum '[H84 C76 N12 O4]'
_cell_volume [1594.0759]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0510 0.1419 0.6221 1.0
H H1 4 0.0651 0.6372 0.3173 1.0
H H2 4 0.0744 0.2276 0.8709 1.0
H H3 4 0.0850 0.2474 0.1287 1.0
H H4 4 0.0963 0.5761 0.8060 1.0
H H5 4 0.1576 0.5108 0.6270 1.0
H H6 4 0.1689 0.0732 0.5018 0.5
H H7 4 0.1724 0.1618 0.8410 1.0
H H8 4 0.1794 0.2261 0.3330 1.0
H H9 4 0.1932 0.6443 0.7772 1.0
H H10 4 0.1958 0.6854 0.3040 1.0
H H11 4 0.2154 0.0652 0.0120 1.0
H H12 4 0.2174 0.1320 0.5162 0.5
H H13 4 0.2305 0.0198 0.5146 0.5
H H14 4 0.2311 0.5384 0.1724 1.0
H H15 4 0.2627 0.6317 0.9127 1.0
H H16 4 0.2864 0.0413 0.3219 1.0
H H17 4 0.3277 0.1374 0.5435 0.5
H H18 4 0.3408 0.0252 0.5419 0.5
H H19 4 0.3846 0.7105 0.7410 1.0
H H20 4 0.3893 0.0840 0.5563 0.5
H H21 4 0.3993 0.1938 0.0897 1.0
H H22 4 0.4192 0.5978 0.4537 1.0
H H23 4 0.4681 0.1706 0.3992 1.0
C C24 4 0.0016 0.7048 0.8932 1.0
C C25 4 0.0501 0.7173 0.8117 1.0
C C26 4 0.1082 0.2204 0.8201 1.0
C C27 4 0.1463 0.6899 0.3458 1.0
C C28 4 0.1482 0.7134 0.0255 1.0
C C29 4 0.1605 0.6350 0.8284 1.0
C C30 4 0.2329 0.0415 0.1590 1.0
C C31 4 0.2668 0.0866 0.0911 1.0
C C32 4 0.2859 0.6790 0.4785 1.0
C C33 4 0.2865 0.7248 0.5635 1.0
C C34 4 0.2931 0.0776 0.5568 1.0
C C35 4 0.3086 0.0726 0.2741 1.0
C C36 4 0.3563 0.0733 0.6827 1.0
C C37 4 0.3762 0.1633 0.1374 1.0
C C38 4 0.4171 0.1495 0.3201 1.0
C C39 4 0.4331 0.7173 0.6980 1.0
C C40 4 0.4522 0.1960 0.2528 1.0
C C41 4 0.4681 0.1296 0.7813 1.0
C C42 4 0.4770 0.0877 0.8729 1.0
N N43 4 0.3051 0.0056 0.7202 1.0
N N44 4 0.3791 0.0118 0.8393 1.0
N N45 4 0.4101 0.6178 0.5079 1.0
O O46 4 0.1459 0.6683 0.0992 1.0
]
|
[0.349,0.279,0.582,0.26,0.364,0.283,0.155,0.196,0.138,0.422,0.205,0.25,0.617,0.308,0.308,0.287,0.479,0.456,0.337,0.312,1.0,0.789,0.652,0.624,0.623,0.609,0.588,0.523,0.329,0.328,0.324,0.32,0.318,0.307,0.302,0.292,0.285,0.245,0.241,0.234]
|
COD
|
4039013
|
C22H18Cl4O4
|
data_[H36C44Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7264]
_cell_length_b [6.2955]
_cell_length_c [8.8067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H9C11(ClO)2]
_chemical_formula_sum '[H36 C44 Cl8 O8]'
_cell_volume [1027.3724]
_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 0.1954 0.3690 0.2700 1.0
H H1 8 0.2480 0.3760 0.8870 1.0
H H2 4 0.0331 0.5000 0.2783 1.0
H H3 4 0.0753 0.5000 0.7690 1.0
H H4 4 0.1316 0.5000 0.1800 1.0
H H5 4 0.1959 0.5000 0.9480 1.0
H H6 4 0.2275 0.0000 0.4680 1.0
C C7 4 0.0254 0.0000 0.3662 1.0
C C8 4 0.0390 0.5000 0.5144 1.0
C C9 4 0.0460 0.0000 0.6648 1.0
C C10 4 0.0663 0.5000 0.3860 1.0
C C11 4 0.0780 0.0000 0.5344 1.0
C C12 4 0.0904 0.5000 0.6713 1.0
C C13 4 0.1396 0.5000 0.4096 1.0
C C14 4 0.1637 0.5000 0.7007 1.0
C C15 4 0.1668 0.5000 0.2687 1.0
C C16 4 0.1881 0.5000 0.5682 1.0
C C17 4 0.2182 0.5000 0.8693 1.0
Cl Cl18 4 0.0621 0.0000 0.2158 1.0
Cl Cl19 4 0.1072 0.0000 0.8583 1.0
O O20 4 0.1428 0.0000 0.5653 1.0
O O21 4 0.2389 0.0000 0.3925 1.0
]
|
[0.486,0.748,0.106,0.982,0.59,0.294,0.855,0.641,0.903,0.766,0.536,0.923,0.662,0.382,0.88,0.536,0.732,0.75,0.971,0.952,1.0,0.545,0.462,0.319,0.309,0.283,0.265,0.257,0.24,0.2,0.189,0.183,0.176,0.175,0.147,0.137,0.135,0.134,0.122,0.117]
|
COD
|
2207629
|
C8H8N2S
|
data_[H32C32S4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9279]
_cell_length_b [11.4613]
_cell_length_c [10.1980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8SN2]
_chemical_formula_sum '[H32 C32 S4 N8]'
_cell_volume [799.6645]
_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 0.0773 0.0932 0.6104 1.0
H H1 4 0.1640 0.7412 0.5180 1.0
H H2 4 0.2045 0.2055 0.6450 1.0
H H3 4 0.2563 0.0303 0.3442 1.0
H H4 4 0.2710 0.0210 0.1205 1.0
H H5 4 0.2960 0.0818 0.6780 1.0
H H6 4 0.4783 0.6097 0.4673 1.0
H H7 4 0.4906 0.1303 0.4885 1.0
C C8 4 0.0983 0.7235 0.7004 1.0
C C9 4 0.1792 0.1278 0.6731 1.0
C C10 4 0.3419 0.6742 0.2911 1.0
C C11 4 0.3533 0.6791 0.1554 1.0
C C12 4 0.3585 0.0672 0.3116 1.0
C C13 4 0.3675 0.0614 0.1762 1.0
C C14 4 0.4837 0.6141 0.3769 1.0
C C15 4 0.4970 0.1261 0.3982 1.0
S S16 4 0.1047 0.1330 0.8326 1.0
N N17 4 0.1794 0.7365 0.3171 1.0
N N18 4 0.1946 0.7446 0.0998 1.0
]
|
[0.24,0.172,0.349,0.275,0.36,0.628,0.347,0.196,0.528,0.332,0.391,0.655,0.581,0.261,0.623,0.396,0.495,0.32,0.418,0.595,1.0,0.989,0.948,0.78,0.627,0.537,0.4,0.391,0.234,0.216,0.201,0.182,0.18,0.174,0.173,0.167,0.166,0.164,0.16,0.158]
|
COD
|
2221551
|
C11H8Cl2O2
|
data_[H32C44Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0597]
_cell_length_b [11.1343]
_cell_length_c [12.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C11(ClO)2]
_chemical_formula_sum '[H32 C44 Cl8 O8]'
_cell_volume [996.3632]
_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 0.0720 0.7377 0.8485 1.0
H H1 4 0.0790 0.9618 0.7831 1.0
H H2 4 0.0860 0.0310 0.3007 1.0
H H3 4 0.0900 0.1529 0.3635 1.0
H H4 4 0.0950 0.3243 0.6145 1.0
H H5 4 0.2240 0.1262 0.0965 1.0
H H6 4 0.2440 0.1558 0.7857 1.0
H H7 4 0.2460 0.6291 0.2953 1.0
C C8 4 0.0401 0.8098 0.8817 1.0
C C9 4 0.1372 0.9179 0.8356 1.0
C C10 4 0.1531 0.0813 0.3434 1.0
C C11 4 0.1966 0.9036 0.0207 1.0
C C12 4 0.2282 0.9838 0.9278 1.0
C C13 4 0.2326 0.1727 0.0375 1.0
C C14 4 0.2336 0.2979 0.0448 1.0
C C15 4 0.2346 0.1172 0.9391 1.0
C C16 4 0.2369 0.3680 0.9544 1.0
C C17 4 0.2402 0.1891 0.8487 1.0
C C18 4 0.2414 0.3129 0.8563 1.0
Cl Cl19 4 0.2323 0.3634 0.1691 1.0
Cl Cl20 4 0.2329 0.5235 0.9612 1.0
O O21 4 0.1098 0.8000 0.9898 1.0
O O22 4 0.2403 0.9188 0.1111 1.0
]
|
[0.28,0.155,0.575,0.457,0.325,0.304,0.304,0.543,0.543,0.475,0.321,0.291,0.326,0.326,0.909,0.791,0.239,0.791,0.239,0.34,1.0,0.236,0.219,0.155,0.137,0.11,0.109,0.109,0.108,0.102,0.099,0.097,0.088,0.088,0.087,0.084,0.083,0.083,0.082,0.08]
|
COD
|
2218651
|
C9H9NO3
|
data_[H72C72N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.2260]
_cell_length_b [28.2950]
_cell_length_c [8.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C9NO3]
_chemical_formula_sum '[H72 C72 N8 O24]'
_cell_volume [1722.5727]
_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 0.0140 0.7431 0.5074 1.0
H H1 8 0.0204 0.2405 0.8091 1.0
H H2 8 0.0413 0.1562 0.6025 1.0
H H3 8 0.1240 0.5632 0.9212 1.0
H H4 8 0.1319 0.5211 0.3747 1.0
H H5 8 0.1557 0.5044 0.1093 1.0
H H6 8 0.1598 0.1962 0.4053 1.0
H H7 8 0.1638 0.6711 0.9386 1.0
H H8 8 0.1715 0.7424 0.1258 1.0
C C9 8 0.0249 0.1949 0.3936 1.0
C C10 8 0.0403 0.7422 0.1077 1.0
C C11 8 0.0473 0.6604 0.9828 1.0
C C12 8 0.0537 0.6262 0.2360 1.0
C C13 8 0.0725 0.6152 0.0753 1.0
C C14 8 0.0774 0.5914 0.3491 1.0
C C15 8 0.1112 0.5703 0.0285 1.0
C C16 8 0.1164 0.5450 0.3000 1.0
C C17 8 0.1314 0.5352 0.1416 1.0
N N18 8 0.0623 0.6008 0.5181 1.0
O O19 8 0.0149 0.6721 0.2624 1.0
O O20 8 0.0409 0.6416 0.5612 1.0
O O21 8 0.0689 0.5678 0.6098 1.0
]
|
[0.234,0.257,0.237,0.139,0.153,0.273,0.3,0.421,0.274,0.58,0.478,0.506,0.489,0.274,0.447,0.576,0.351,0.482,0.486,0.293,1.0,0.434,0.277,0.243,0.235,0.169,0.138,0.091,0.066,0.061,0.06,0.06,0.06,0.059,0.057,0.056,0.055,0.05,0.048,0.047]
|
COD
|
2215617
|
C5H4INO
|
data_[H16C20I4N4O4]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [10.2450]
_cell_length_b [4.7260]
_cell_length_c [13.5310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5INO]
_chemical_formula_sum '[H16 C20 I4 N4 O4]'
_cell_volume [654.3987]
_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 0.1230 0.0715 0.4521 1.0
H H1 4 0.2514 0.6924 0.3354 1.0
H H2 4 0.3710 0.0342 0.6928 1.0
H H3 4 0.4507 0.7263 0.5642 1.0
C C4 4 0.1952 0.0199 0.4955 1.0
C C5 4 0.2196 0.1212 0.5908 1.0
C C6 4 0.2945 0.6628 0.9761 1.0
C C7 4 0.3154 0.6737 0.3888 1.0
C C8 4 0.3333 0.5006 0.1282 1.0
I I9 4 0.1010 0.1144 0.1704 1.0
N N10 4 0.3783 0.6731 0.0582 1.0
O O11 4 0.4065 0.5150 0.3759 1.0
]
|
[0.449,0.255,0.442,0.521,0.243,0.434,0.67,0.904,0.275,0.322,0.971,0.525,0.495,0.921,0.444,0.209,0.478,0.726,0.297,0.178,1.0,0.776,0.732,0.585,0.508,0.47,0.468,0.425,0.371,0.356,0.355,0.355,0.35,0.344,0.344,0.316,0.31,0.307,0.293,0.288]
|
COD
|
2228249
|
C34H43Cl2N3Pt
|
data_[H172Pt4C136N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4418]
_cell_length_b [20.0002]
_cell_length_c [17.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H43PtC34N3Cl2]
_chemical_formula_sum '[H172 Pt4 C136 N12 Cl8]'
_cell_volume [3252.1928]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0120 0.0297 0.8567 0.447
H H1 4 0.0123 0.0824 0.1803 0.447
H H2 4 0.0144 0.6203 0.9041 0.447
H H3 4 0.0154 0.5045 0.0357 0.553
H H4 4 0.0181 0.7086 0.3819 1.0
H H5 4 0.0294 0.6147 0.7346 0.447
H H6 4 0.0314 0.0307 0.1443 0.553
H H7 4 0.0338 0.5795 0.6897 0.553
H H8 4 0.0389 0.7154 0.6193 1.0
H H9 4 0.0482 0.1197 0.2324 0.553
H H10 4 0.0529 0.6008 0.8232 0.553
H H11 4 0.0532 0.6848 0.9947 1.0
H H12 4 0.0673 0.0984 0.3658 0.553
H H13 4 0.0780 0.1095 0.3086 0.447
H H14 4 0.0843 0.1956 0.4550 1.0
H H15 4 0.0857 0.6477 0.5778 1.0
H H16 4 0.0885 0.6473 0.4287 1.0
H H17 4 0.0903 0.5574 0.9551 0.553
H H18 4 0.0972 0.1988 0.5478 1.0
H H19 4 0.1194 0.0245 0.3999 0.447
H H20 4 0.1480 0.6446 0.8569 0.447
H H21 4 0.1518 0.0170 0.4622 0.553
H H22 4 0.1619 0.1672 0.8820 1.0
H H23 4 0.1653 0.7186 0.4292 1.0
H H24 4 0.1682 0.5901 0.9243 0.447
H H25 4 0.1783 0.7141 0.5690 1.0
H H26 4 0.1957 0.1890 0.1171 1.0
H H27 4 0.2119 0.1109 0.6565 1.0
H H28 4 0.2421 0.5511 0.3408 1.0
H H29 4 0.2520 0.0867 0.5715 1.0
H H30 4 0.2542 0.6576 0.1142 1.0
H H31 4 0.2554 0.0347 0.6421 1.0
H H32 4 0.2652 0.5856 0.2142 1.0
H H33 4 0.2930 0.1310 0.7759 1.0
H H34 4 0.2957 0.5169 0.6532 1.0
H H35 4 0.3143 0.1648 0.3502 1.0
H H36 4 0.3456 0.5939 0.0905 1.0
H H37 4 0.3580 0.5266 0.7834 1.0
H H38 4 0.3580 0.6622 0.0429 1.0
H H39 4 0.3620 0.1733 0.2222 1.0
H H40 4 0.3726 0.7456 0.6827 1.0
H H41 4 0.3799 0.5698 0.8976 1.0
H H42 4 0.3824 0.0965 0.3825 1.0
H H43 4 0.3847 0.1620 0.4359 1.0
H H44 4 0.3892 0.1994 0.6661 1.0
H H45 4 0.4296 0.1853 0.5782 1.0
H H46 4 0.4497 0.6847 0.8543 1.0
H H47 4 0.4580 0.2429 0.8117 1.0
H H48 4 0.4607 0.7382 0.6054 1.0
H H49 4 0.4943 0.5108 0.9008 1.0
H H50 4 0.4959 0.0701 0.5369 1.0
Pt Pt51 4 0.4111 0.5704 0.4977 1.0
C C52 4 0.0069 0.2157 0.9993 1.0
C C53 4 0.0147 0.5187 0.6954 0.447
C C54 4 0.0291 0.0479 0.2174 0.447
C C55 4 0.0365 0.2091 0.5021 1.0
C C56 4 0.0392 0.0221 0.1985 0.553
C C57 4 0.0393 0.5692 0.7496 0.447
C C58 4 0.0406 0.5434 0.7255 0.553
C C59 4 0.0491 0.0749 0.2508 0.553
C C60 4 0.0519 0.5561 0.8048 0.553
C C61 4 0.0605 0.0623 0.3301 0.553
C C62 4 0.0619 0.5032 0.8571 0.553
C C63 4 0.0681 0.0640 0.2936 0.447
C C64 4 0.0731 0.5104 0.9417 0.553
C C65 4 0.0735 0.6958 0.4286 1.0
C C66 4 0.0783 0.5531 0.8259 0.447
C C67 4 0.0820 0.6965 0.5733 1.0
C C68 4 0.0928 0.0135 0.3478 0.447
C C69 4 0.1044 0.6064 0.8825 0.447
C C70 4 0.1530 0.1810 0.9998 1.0
C C71 4 0.2114 0.1598 0.9302 1.0
C C72 4 0.2314 0.1730 0.0698 1.0
C C73 4 0.2729 0.0812 0.6272 1.0
C C74 4 0.3227 0.5766 0.3278 1.0
C C75 4 0.3357 0.5975 0.2524 1.0
C C76 4 0.3424 0.1280 0.9324 1.0
C C77 4 0.3450 0.6427 0.0944 1.0
C C78 4 0.3625 0.1410 0.0688 1.0
C C79 4 0.3788 0.1084 0.7892 1.0
C C80 4 0.3791 0.5409 0.6680 1.0
C C81 4 0.3910 0.1454 0.3826 1.0
C C82 4 0.4153 0.5469 0.7458 1.0
C C83 4 0.4201 0.1003 0.8663 1.0
C C84 4 0.4265 0.0985 0.6449 1.0
C C85 4 0.4448 0.1490 0.2101 1.0
C C86 4 0.4511 0.1739 0.6326 1.0
C C87 4 0.4518 0.6361 0.2314 1.0
C C88 4 0.4597 0.7415 0.1572 1.0
C C89 4 0.4619 0.1272 0.1359 1.0
C C90 4 0.4636 0.0830 0.7303 1.0
C C91 4 0.4655 0.6654 0.1497 1.0
C C92 4 0.4795 0.5587 0.9090 1.0
N N93 4 0.4112 0.1192 0.0012 1.0
N N94 4 0.4198 0.5911 0.3837 1.0
N N95 4 0.4570 0.5675 0.6128 1.0
Cl Cl96 4 0.1434 0.2444 0.7495 1.0
Cl Cl97 4 0.1971 0.5146 0.4969 1.0
]
|
[0.399,0.158,0.255,0.209,0.253,0.254,0.363,0.307,0.31,0.104,0.197,0.545,0.627,0.539,0.075,0.575,0.673,0.702,0.372,0.346,1.0,0.906,0.851,0.831,0.816,0.813,0.812,0.805,0.752,0.693,0.678,0.623,0.614,0.606,0.594,0.568,0.551,0.544,0.542,0.523]
|
COD
|
2014280
|
C16H18N2O8S
|
data_[H36C32S2N4O16]
loop_
_atom_type_symbol
_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 [6.9047]
_cell_length_b [9.2914]
_cell_length_c [14.5106]
_cell_angle_alpha [73.2400]
_cell_angle_beta [84.1380]
_cell_angle_gamma [79.8890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C16S(NO4)2]
_chemical_formula_sum '[H36 C32 S2 N4 O16]'
_cell_volume [876.2189]
_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 0.0160 0.3380 0.6730 1.0
H H1 2 0.0370 0.4880 0.9020 1.0
H H2 2 0.0800 0.2690 0.1079 1.0
H H3 2 0.1061 0.9447 0.7417 1.0
H H4 2 0.1480 0.1360 0.6173 1.0
H H5 2 0.1540 0.4690 0.1540 1.0
H H6 2 0.1739 0.6969 0.7311 1.0
H H7 2 0.1810 0.3180 0.5000 1.0
H H8 2 0.2140 0.3400 0.6750 1.0
H H9 2 0.2240 0.1430 0.8640 1.0
H H10 2 0.2320 0.3650 0.3920 1.0
H H11 2 0.2377 0.9023 0.1693 1.0
H H12 2 0.2824 0.6520 0.5868 1.0
H H13 2 0.3420 0.2011 0.2956 1.0
H H14 2 0.3750 0.7522 0.4106 1.0
H H15 2 0.4125 0.7898 0.8789 1.0
H H16 2 0.4178 0.9581 0.2823 1.0
H H17 2 0.4779 0.6071 0.0208 1.0
C C18 2 0.1501 0.9257 0.6829 1.0
C C19 2 0.1539 0.1510 0.0256 1.0
C C20 2 0.1905 0.7775 0.6769 1.0
C C21 2 0.2363 0.0219 0.5167 1.0
C C22 2 0.2377 0.9945 0.0250 1.0
C C23 2 0.2543 0.7515 0.5911 1.0
C C24 2 0.2575 0.1503 0.4363 1.0
C C25 2 0.2743 0.8805 0.1108 1.0
C C26 2 0.2793 0.8730 0.5075 1.0
C C27 2 0.2897 0.9599 0.9368 1.0
C C28 2 0.3257 0.1203 0.3497 1.0
C C29 2 0.3467 0.8499 0.4181 1.0
C C30 2 0.3636 0.7360 0.1101 1.0
C C31 2 0.3703 0.9734 0.3416 1.0
C C32 2 0.3785 0.8136 0.9371 1.0
C C33 2 0.4163 0.7040 0.0219 1.0
S S34 2 0.4176 0.5920 0.2187 1.0
N N35 2 0.1734 0.0405 0.6061 1.0
N N36 2 0.2104 0.2952 0.4437 1.0
O O37 2 0.0539 0.4422 0.1247 1.0
O O38 2 0.1161 0.1720 0.1116 1.0
O O39 2 0.1241 0.2543 0.9512 1.0
O O40 2 0.1248 0.3173 0.6483 1.0
O O41 2 0.2268 0.5593 0.2594 0.257
O O42 2 0.2601 0.0628 0.8509 1.0
O O43 2 0.2608 0.6193 0.2911 0.743
O O44 2 0.3945 0.3924 0.7508 0.743
O O45 2 0.4170 0.4511 0.1978 0.743
O O46 2 0.4640 0.3547 0.7362 0.257
O O47 2 0.4830 0.5413 0.8158 0.257
]
|
[0.296,0.308,0.154,0.296,0.318,0.292,0.381,0.338,0.316,0.249,0.204,0.217,0.352,0.602,0.267,0.441,0.298,0.438,0.447,0.328,1.0,0.776,0.411,0.385,0.362,0.265,0.215,0.201,0.173,0.159,0.151,0.145,0.145,0.142,0.137,0.129,0.126,0.125,0.125,0.123]
|
COD
|
2021143
|
C17H14
|
data_[H56C68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3278]
_cell_length_b [5.9440]
_cell_length_c [27.1025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17]
_chemical_formula_sum '[H56 C68]'
_cell_volume [1157.6538]
_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 0.0278 0.5370 0.4178 1.0
H H1 4 0.0484 0.5860 0.6654 1.0
H H2 4 0.0504 0.6830 0.5154 1.0
H H3 4 0.0799 0.7270 0.2479 1.0
H H4 4 0.1738 0.5850 0.8308 1.0
H H5 4 0.2081 0.0320 0.5351 1.0
H H6 4 0.2334 0.0410 0.4144 1.0
H H7 4 0.2793 0.6700 0.7473 1.0
H H8 4 0.2865 0.1530 0.6185 1.0
H H9 4 0.3216 0.2090 0.1996 1.0
H H10 4 0.3973 0.2110 0.2962 1.0
H H11 4 0.4210 0.6690 0.9800 1.0
H H12 4 0.4507 0.5190 0.5417 1.0
H H13 4 0.4921 0.1480 0.8761 1.0
C C14 4 0.0366 0.6049 0.5889 1.0
C C15 4 0.0821 0.6789 0.6386 1.0
C C16 4 0.0822 0.7347 0.5505 1.0
C C17 4 0.1735 0.5610 0.0620 1.0
C C18 4 0.1741 0.6158 0.1508 1.0
C C19 4 0.2124 0.6839 0.2479 1.0
C C20 4 0.2198 0.0129 0.6115 1.0
C C21 4 0.2249 0.5396 0.2031 1.0
C C22 4 0.2532 0.6772 0.8574 1.0
C C23 4 0.2862 0.6005 0.9069 1.0
C C24 4 0.2953 0.5400 0.2925 1.0
C C25 4 0.2970 0.1633 0.7202 1.0
C C26 4 0.3274 0.6182 0.3448 1.0
C C27 4 0.3402 0.1628 0.7749 1.0
C C28 4 0.3947 0.7269 0.9447 1.0
C C29 4 0.4376 0.0068 0.8835 1.0
C C30 4 0.4704 0.5702 0.4328 1.0
]
|
[0.334,0.214,0.364,0.219,0.246,0.342,0.223,0.246,0.361,0.382,0.478,0.712,0.484,0.382,0.23,0.53,0.148,0.61,0.592,0.942,1.0,0.298,0.269,0.206,0.179,0.179,0.176,0.167,0.149,0.14,0.113,0.112,0.101,0.099,0.085,0.084,0.08,0.079,0.076,0.074]
|
COD
|
2243206
|
C16H12O3
|
data_[H48C64O12]
loop_
_atom_type_symbol
_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 [3.8510]
_cell_length_b [22.2541]
_cell_length_c [13.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16O3]
_chemical_formula_sum '[H48 C64 O12]'
_cell_volume [1173.0437]
_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 0.0104 0.1291 0.0318 1.0
H H1 4 0.0614 0.1771 0.7856 1.0
H H2 4 0.1330 0.6518 0.1523 1.0
H H3 4 0.1381 0.5338 0.5780 1.0
H H4 4 0.1649 0.0909 0.4689 1.0
H H5 4 0.1846 0.1865 0.1698 1.0
H H6 4 0.2363 0.0613 0.9607 1.0
H H7 4 0.2708 0.5094 0.9339 1.0
H H8 4 0.3229 0.6133 0.3061 1.0
H H9 4 0.4012 0.2441 0.3639 1.0
H H10 4 0.4048 0.6823 0.8299 1.0
H H11 4 0.4170 0.6874 0.9982 1.0
C C12 4 0.0381 0.5088 0.7932 1.0
C C13 4 0.0393 0.0936 0.8262 1.0
C C14 4 0.0782 0.5733 0.7739 1.0
C C15 4 0.0882 0.0749 0.4062 1.0
C C16 4 0.0889 0.6109 0.1662 1.0
C C17 4 0.0920 0.0452 0.9023 1.0
C C18 4 0.0949 0.1527 0.8424 1.0
C C19 4 0.1298 0.1660 0.0254 1.0
C C20 4 0.1347 0.5285 0.2785 1.0
C C21 4 0.1499 0.0155 0.3851 1.0
C C22 4 0.1982 0.1851 0.9331 1.0
C C23 4 0.2011 0.5883 0.2577 1.0
C C24 4 0.2335 0.2001 0.1075 1.0
C C25 4 0.3626 0.2412 0.9264 1.0
C C26 4 0.4089 0.2459 0.5995 1.0
C C27 4 0.4693 0.2248 0.5080 1.0
O O28 4 0.1988 0.6078 0.8402 1.0
O O29 4 0.2599 0.5081 0.3693 1.0
O O30 4 0.4873 0.7159 0.8166 1.0
]
|
[0.273,0.311,0.275,0.258,0.295,0.414,0.358,0.557,0.416,0.406,0.234,0.177,0.555,0.51,0.284,0.289,0.761,0.689,0.321,0.678,1.0,0.831,0.612,0.438,0.363,0.288,0.267,0.262,0.214,0.19,0.176,0.173,0.17,0.166,0.15,0.15,0.149,0.149,0.147,0.144]
|
COD
|
2208262
|
C18H30Cl10Mn2N12
|
data_[Mn8H120C72N48Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.1117]
_cell_length_b [12.1117]
_cell_length_c [24.4750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [MnH15C9N6Cl5]
_chemical_formula_sum '[Mn8 H120 C72 N48 Cl40]'
_cell_volume [3590.3180]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1.0
Mn Mn1 4 0.0000 0.0000 0.5000 1.0
H H2 16 0.0005 0.3370 0.0019 1.0
H H3 16 0.0021 0.5953 0.0936 1.0
H H4 16 0.0709 0.1873 0.8968 1.0
H H5 16 0.1179 0.3025 0.5872 1.0
H H6 16 0.1306 0.2975 0.8201 1.0
H H7 16 0.1456 0.1765 0.4253 1.0
H H8 16 0.2032 0.2826 0.2149 1.0
H H9 8 0.0000 0.0000 0.3024 1.0
C C10 16 0.0000 0.0892 0.2362 1.0
C C11 16 0.1364 0.2284 0.8935 1.0
C C12 16 0.1649 0.2629 0.6106 1.0
C C13 16 0.2157 0.2372 0.9304 1.0
C C14 16 0.0008 0.0537 0.1854 0.5
N N15 16 0.0008 0.0537 0.1854 0.5
N N16 16 0.1679 0.2896 0.8502 1.0
N N17 16 0.1958 0.2935 0.6591 1.0
N N18 8 0.0000 0.0000 0.2669 1.0
Cl Cl19 16 0.0101 0.2097 0.4960 1.0
Cl Cl20 16 0.0889 0.1278 0.0578 1.0
Cl Cl21 8 0.0000 0.0000 0.3938 1.0
]
|
[0.366,0.282,0.95,0.441,0.579,0.867,0.703,0.412,0.613,0.444,0.56,0.445,0.821,0.751,0.672,0.396,0.874,0.769,0.506,0.545,1.0,0.991,0.839,0.741,0.69,0.682,0.64,0.612,0.566,0.516,0.496,0.452,0.451,0.427,0.417,0.399,0.383,0.37,0.345,0.335]
|
COD
|
2243792
|
C81H89Br2N4O14
|
data_[H177.98C162Br4N8O28.02]
loop_
_atom_type_symbol
_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]
_cell_length_a [16.0678]
_cell_length_b [13.6440]
_cell_length_c [17.8720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H177.98C162Br4N8O28.02]
_chemical_formula_sum '[H177.98 C162 Br4 N8 O28.02]'
_cell_volume [3733.9418]
_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 4 0.0177 0.4760 0.6693 0.495
H H1 4 0.0321 0.4031 0.2886 0.495
H H2 4 0.0362 0.2824 0.3883 0.495
H H3 4 0.0492 0.4288 0.5570 0.495
H H4 4 0.0630 0.3141 0.5560 0.495
H H5 4 0.0637 0.3763 0.7080 0.495
H H6 4 0.0928 0.3775 0.4231 0.495
H H7 4 0.0002 0.3374 0.0188 0.27
H H8 4 0.0010 0.9821 0.9239 1.0
H H9 4 0.0037 0.4371 0.1031 0.27
H H10 4 0.0150 0.0890 0.6327 1.0
H H11 4 0.0156 0.6669 0.3245 1.0
H H12 4 0.0283 0.4383 0.3034 0.505
H H13 4 0.0304 0.3990 0.0987 0.27
H H14 4 0.0408 0.9345 0.7825 1.0
H H15 4 0.0452 0.9901 0.2131 1.0
H H16 4 0.0463 0.0545 0.4516 1.0
H H17 4 0.0469 0.7245 0.0760 1.0
H H18 4 0.0572 0.5372 0.1087 0.27
H H19 4 0.0594 0.7799 0.8222 1.0
H H20 4 0.0595 0.4945 0.3858 0.505
H H21 4 0.0623 0.1071 0.8602 1.0
H H22 4 0.0663 0.2819 0.5959 0.505
H H23 4 0.0701 0.3096 0.6839 0.505
H H24 4 0.0708 0.1276 0.9887 1.0
H H25 4 0.0819 0.6335 0.2170 1.0
H H26 4 0.0825 0.9146 0.9235 1.0
H H27 4 0.0829 0.3930 0.6254 0.505
H H28 4 0.0853 0.5792 0.6141 1.0
H H29 4 0.0862 0.1182 0.3955 1.0
H H30 4 0.0922 0.3931 0.0435 0.27
H H31 4 0.1008 0.4353 0.0965 0.27
H H32 4 0.1216 0.5693 0.8319 1.0
H H33 4 0.1270 0.4276 0.3587 0.505
H H34 4 0.1327 0.2566 0.3044 1.0
H H35 4 0.1368 0.7103 0.9936 1.0
H H36 4 0.1409 0.8750 0.3019 1.0
H H37 4 0.1420 0.2270 0.1220 1.0
H H38 4 0.1458 0.1593 0.5970 1.0
H H39 4 0.1544 0.0575 0.0169 1.0
H H40 4 0.1546 0.4471 0.9236 1.0
H H41 4 0.1597 0.8824 0.5273 1.0
H H42 4 0.1613 0.0135 0.8204 1.0
H H43 4 0.1618 0.1616 0.9781 1.0
H H44 4 0.1767 0.9865 0.2453 1.0
H H45 4 0.1785 0.5009 0.2415 1.0
H H46 4 0.1866 0.0123 0.6630 1.0
H H47 4 0.2057 0.5870 0.7459 1.0
H H48 4 0.2112 0.1006 0.8759 1.0
H H49 4 0.2157 0.9915 0.9098 1.0
H H50 4 0.2287 0.7402 0.5069 1.0
H H51 4 0.2390 0.2943 0.6242 1.0
H H52 4 0.2457 0.8104 0.7022 1.0
H H53 4 0.2458 0.3116 0.9907 1.0
H H54 4 0.0407 0.3488 0.9698 0.23
H H55 4 0.0481 0.3812 0.0945 0.23
H H56 4 0.0501 0.4416 0.1127 0.23
H H57 4 0.0510 0.3312 0.0143 0.23
H H58 4 0.0736 0.5480 0.0872 0.23
H H59 4 0.1151 0.4523 0.0608 0.23
C C60 4 0.0017 0.7269 0.3449 1.0
C C61 4 0.0022 0.9388 0.1880 1.0
C C62 4 0.0079 0.4070 0.6796 0.495
C C63 4 0.0110 0.4735 0.0008 0.23
C C64 4 0.0111 0.4844 0.9984 0.27
C C65 4 0.0177 0.3658 0.5431 0.495
C C66 4 0.0180 0.3753 0.0380 0.23
C C67 4 0.0183 0.8983 0.3682 1.0
C C68 4 0.0320 0.3960 0.0440 0.27
C C69 4 0.0325 0.3530 0.3990 0.495
C C70 4 0.0403 0.8115 0.3322 1.0
C C71 4 0.0409 0.3497 0.3963 0.505
C C72 4 0.0439 0.0672 0.3970 1.0
C C73 4 0.0446 0.9689 0.8961 1.0
C C74 4 0.0460 0.4730 0.0838 0.27
C C75 4 0.0499 0.8397 0.1937 1.0
C C76 4 0.0520 0.3322 0.6293 0.505
C C77 4 0.0594 0.7275 0.6117 1.0
C C78 4 0.0630 0.4790 0.0710 0.23
C C79 4 0.0660 0.4345 0.3579 0.505
C C80 4 0.0668 0.2043 0.1929 1.0
C C81 4 0.0805 0.8185 0.5849 1.0
C C82 4 0.0954 0.7673 0.0836 1.0
C C83 4 0.1003 0.6409 0.5972 1.0
C C84 4 0.1020 0.8173 0.2823 1.0
C C85 4 0.1117 0.8363 0.1426 1.0
C C86 4 0.1236 0.1054 0.9772 1.0
C C87 4 0.1378 0.6398 0.2548 1.0
C C88 4 0.1412 0.2502 0.2543 1.0
C C89 4 0.1446 0.8215 0.5454 1.0
C C90 4 0.1497 0.7587 0.0337 1.0
C C91 4 0.1613 0.7277 0.2940 1.0
C C92 4 0.1620 0.6469 0.5587 1.0
C C93 4 0.1694 0.5266 0.8356 1.0
C C94 4 0.1787 0.0395 0.8740 1.0
C C95 4 0.1851 0.9007 0.1530 1.0
C C96 4 0.1852 0.7374 0.5329 1.0
C C97 4 0.1896 0.4549 0.8896 1.0
C C98 4 0.1951 0.5602 0.2700 1.0
C C99 4 0.2013 0.1538 0.6355 1.0
C C100 4 0.2097 0.9770 0.2099 1.0
C C101 4 0.2176 0.2835 0.2502 1.0
C C102 4 0.2186 0.8182 0.0429 1.0
C C103 4 0.2201 0.5372 0.7848 1.0
C C104 4 0.2250 0.0670 0.6744 1.0
C C105 4 0.2386 0.8900 0.1018 1.0
C C106 4 0.2429 0.7343 0.3487 1.0
C C107 4 0.2447 0.7859 0.8163 1.0
Br Br108 4 0.2189 0.5315 0.5417 1.0
N N109 4 0.0405 0.9036 0.5951 1.0
N N110 4 0.0991 0.0590 0.8984 1.0
O O111 4 0.0023 0.1802 0.2121 1.0
O O112 4 0.0143 0.7657 0.8345 1.0
O O113 4 0.0182 0.5511 0.9594 0.27
O O114 4 0.0627 0.5370 0.0198 0.23
O O115 4 0.0644 0.9787 0.3625 1.0
O O116 4 0.0729 0.1900 0.1245 1.0
O O117 4 0.0989 0.3015 0.4370 0.505
O O118 4 0.1704 0.8170 0.8034 1.0
O O119 4 0.2095 0.2561 0.1156 1.0
]
|
[0.778,0.691,0.512,0.413,0.779,0.444,0.792,0.5,0.339,0.694,0.767,0.536,0.698,0.339,0.549,0.264,0.316,0.539,0.777,0.417,1.0,0.87,0.799,0.667,0.64,0.636,0.631,0.631,0.628,0.624,0.605,0.585,0.564,0.56,0.554,0.548,0.536,0.527,0.525,0.518]
|
COD
|
2224701
|
C12H8CuN2O6
|
data_[Cu4H32C48N8O24]
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 [7.2487]
_cell_length_b [21.0550]
_cell_length_c [8.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH8C12(NO3)2]
_chemical_formula_sum '[Cu4 H32 C48 N8 O24]'
_cell_volume [1178.3650]
_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 0.3702 0.1100 0.0385 1.0
H H1 4 0.0425 0.1419 0.5952 1.0
H H2 4 0.0922 0.2435 0.5207 1.0
H H3 4 0.1469 0.1144 0.1990 1.0
H H4 4 0.1551 0.7139 0.7470 1.0
H H5 4 0.2406 0.6089 0.5925 1.0
H H6 4 0.2507 0.1623 0.2627 1.0
H H7 4 0.2522 0.0430 0.4763 1.0
H H8 4 0.4794 0.1255 0.6235 1.0
C C9 4 0.0250 0.7197 0.0561 1.0
C C10 4 0.0530 0.6593 0.0117 1.0
C C11 4 0.1460 0.0006 0.8997 1.0
C C12 4 0.1722 0.7452 0.2162 1.0
C C13 4 0.2275 0.6256 0.1311 1.0
C C14 4 0.3159 0.5177 0.5813 1.0
C C15 4 0.3352 0.5764 0.6538 1.0
C C16 4 0.3411 0.7089 0.3261 1.0
C C17 4 0.3622 0.0374 0.5894 1.0
C C18 4 0.3913 0.5201 0.1721 1.0
C C19 4 0.4802 0.2302 0.9969 1.0
C C20 4 0.4976 0.0861 0.6763 1.0
N N21 4 0.3685 0.6488 0.2848 1.0
N N22 4 0.4522 0.0304 0.1685 1.0
O O23 4 0.0223 0.5404 0.3065 1.0
O O24 4 0.1490 0.0584 0.8583 1.0
O O25 4 0.1781 0.1474 0.1610 1.0
O O26 4 0.2505 0.5664 0.0777 1.0
O O27 4 0.3419 0.1877 0.9101 1.0
O O28 4 0.4794 0.2149 0.4519 1.0
]
|
[0.455,0.57,0.152,0.202,0.337,0.776,0.264,0.358,0.832,0.136,0.229,0.457,0.683,0.484,0.422,0.375,0.361,0.243,0.584,0.986,1.0,0.465,0.28,0.278,0.246,0.241,0.219,0.214,0.197,0.172,0.162,0.161,0.129,0.128,0.122,0.118,0.103,0.102,0.102,0.102]
|
COD
|
2212740
|
C12H10Cl2N2Zn
|
data_[Zn2H20C24N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3062]
_cell_length_b [7.9717]
_cell_length_c [15.2620]
_cell_angle_alpha [77.9400]
_cell_angle_beta [88.6940]
_cell_angle_gamma [88.7950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH10C12(NCl)2]
_chemical_formula_sum '[Zn2 H20 C24 N4 Cl4]'
_cell_volume [631.0743]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.1331 0.5081 0.2556 1.0
H H1 2 0.0738 0.9251 0.4312 1.0
H H2 2 0.0783 0.8740 0.9569 1.0
H H3 2 0.1975 0.9302 0.6601 1.0
H H4 2 0.2106 0.3023 0.9794 1.0
H H5 2 0.2690 0.4265 0.4549 1.0
H H6 2 0.2964 0.8766 0.2315 1.0
H H7 2 0.4146 0.9396 0.8471 1.0
H H8 2 0.4425 0.7330 0.4539 1.0
H H9 2 0.4881 0.5249 0.1011 1.0
H H10 2 0.4920 0.7666 0.7456 1.0
C C11 2 0.0822 0.9446 0.4890 1.0
C C12 2 0.0828 0.9826 0.9701 1.0
C C13 2 0.2731 0.1002 0.9226 1.0
C C14 2 0.2768 0.8488 0.5462 1.0
C C15 2 0.3022 0.8572 0.6350 1.0
C C16 2 0.3087 0.2620 0.9366 1.0
C C17 2 0.3789 0.3543 0.4313 1.0
C C18 2 0.3973 0.8394 0.1885 1.0
C C19 2 0.4282 0.0492 0.8585 1.0
C C20 2 0.4469 0.7408 0.5138 1.0
C C21 2 0.4805 0.7590 0.6858 1.0
C C22 2 0.4899 0.3663 0.8875 1.0
N N23 2 0.3610 0.3472 0.3454 1.0
N N24 2 0.3659 0.6830 0.1756 1.0
Cl Cl25 2 0.0215 0.3392 0.1627 1.0
Cl Cl26 2 0.1108 0.3485 0.6647 1.0
]
|
[0.274,0.275,0.162,0.313,0.308,0.407,0.27,0.45,0.532,0.55,0.625,0.322,0.541,0.45,0.476,0.31,0.498,0.517,0.241,0.363,1.0,0.983,0.733,0.421,0.361,0.334,0.317,0.303,0.302,0.282,0.274,0.247,0.231,0.226,0.214,0.208,0.206,0.206,0.204,0.203]
|
COD
|
2237943
|
C11H12N4S2
|
data_[H24C22S4N8]
loop_
_atom_type_symbol
_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 [7.7873]
_cell_length_b [9.5982]
_cell_length_c [9.6041]
_cell_angle_alpha [76.6080]
_cell_angle_beta [70.6020]
_cell_angle_gamma [68.5700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C11(SN2)2]
_chemical_formula_sum '[H24 C22 S4 N8]'
_cell_volume [625.2988]
_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 0.0262 0.1727 0.2326 1.0
H H1 2 0.0818 0.1743 0.6941 1.0
H H2 2 0.1084 0.6378 0.6172 1.0
H H3 2 0.1464 0.5136 0.4011 1.0
H H4 2 0.1954 0.5236 0.9458 1.0
H H5 2 0.2824 0.4251 0.5035 1.0
H H6 2 0.3162 0.0561 0.4831 1.0
H H7 2 0.3350 0.3843 0.3423 1.0
H H8 2 0.3784 0.9647 0.9124 1.0
H H9 2 0.4427 0.1702 0.1492 1.0
H H10 2 0.4527 0.8669 0.3339 1.0
H H11 2 0.4932 0.8489 0.0200 1.0
C C12 2 0.0461 0.0874 0.7306 1.0
C C13 2 0.0676 0.6885 0.0657 1.0
C C14 2 0.0695 0.8358 0.6799 1.0
C C15 2 0.1295 0.9625 0.6415 1.0
C C16 2 0.1500 0.7221 0.5898 1.0
C C17 2 0.2741 0.9720 0.5103 1.0
C C18 2 0.2776 0.4650 0.4030 1.0
C C19 2 0.2930 0.7331 0.4584 1.0
C C20 2 0.3237 0.7666 0.9654 1.0
C C21 2 0.3554 0.8591 0.4205 1.0
C C22 2 0.4492 0.8608 0.9344 1.0
S S23 2 0.1502 0.3292 0.8428 1.0
S S24 2 0.4056 0.5987 0.3325 1.0
N N25 2 0.0745 0.9206 0.1429 1.0
N N26 2 0.1467 0.7947 0.0671 1.0
N N27 2 0.2053 0.6020 0.9672 1.0
N N28 2 0.3639 0.6484 0.9031 1.0
]
|
[0.308,0.275,0.312,0.581,0.482,0.235,0.396,0.48,0.293,0.779,0.468,0.346,0.588,0.637,0.445,0.53,0.337,0.642,0.529,0.77,1.0,0.362,0.355,0.315,0.313,0.303,0.299,0.281,0.257,0.245,0.239,0.237,0.227,0.209,0.198,0.18,0.179,0.168,0.164,0.163]
|
COD
|
2223687
|
C19H18O6
|
data_[H36C38O12]
loop_
_atom_type_symbol
_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 [8.7854]
_cell_length_b [9.2743]
_cell_length_c [10.6950]
_cell_angle_alpha [70.7490]
_cell_angle_beta [81.4480]
_cell_angle_gamma [83.0780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C19O6]
_chemical_formula_sum '[H36 C38 O12]'
_cell_volume [811.1496]
_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 0.0596 0.6966 0.0474 1.0
H H1 2 0.0944 0.3944 0.0597 1.0
H H2 2 0.1168 0.3118 0.4702 1.0
H H3 2 0.1763 0.5737 0.3193 1.0
H H4 2 0.2237 0.7734 0.7030 1.0
H H5 2 0.2838 0.5192 0.7268 1.0
H H6 2 0.3027 0.5337 0.2134 1.0
H H7 2 0.3069 0.0596 0.8342 1.0
H H8 2 0.3085 0.1736 0.5847 1.0
H H9 2 0.3308 0.4451 0.6130 1.0
H H10 2 0.3449 0.6213 0.3048 1.0
H H11 2 0.3609 0.6163 0.5873 1.0
H H12 2 0.3781 0.2856 0.4488 1.0
H H13 2 0.4118 0.7175 0.9691 1.0
H H14 2 0.4380 0.6716 0.8385 1.0
H H15 2 0.4622 0.1522 0.9415 1.0
H H16 2 0.4775 0.1393 0.5244 1.0
H H17 2 0.4865 0.8299 0.8357 1.0
C C18 2 0.0102 0.1057 0.8121 1.0
C C19 2 0.0271 0.9139 0.7057 1.0
C C20 2 0.0451 0.2719 0.9499 1.0
C C21 2 0.0659 0.7088 0.6163 1.0
C C22 2 0.0815 0.2552 0.4245 1.0
C C23 2 0.1056 0.1695 0.8804 1.0
C C24 2 0.1227 0.0485 0.3270 1.0
C C25 2 0.1238 0.7944 0.6792 1.0
C C26 2 0.1374 0.3266 0.0142 1.0
C C27 2 0.1387 0.8559 0.2118 1.0
C C28 2 0.1749 0.1364 0.3972 1.0
C C29 2 0.2173 0.9287 0.2835 1.0
C C30 2 0.2631 0.1273 0.8796 1.0
C C31 2 0.2656 0.6082 0.2575 1.0
C C32 2 0.2918 0.5376 0.6324 1.0
C C33 2 0.2933 0.2824 0.0123 1.0
C C34 2 0.3572 0.1823 0.9441 1.0
C C35 2 0.3753 0.1803 0.5036 1.0
C C36 2 0.4790 0.7243 0.8882 1.0
O O37 2 0.0928 0.9915 0.7704 1.0
O O38 2 0.1443 0.5851 0.5884 1.0
O O39 2 0.2255 0.7504 0.1613 1.0
O O40 2 0.3186 0.0951 0.4340 1.0
O O41 2 0.3534 0.8898 0.3012 1.0
O O42 2 0.3728 0.3438 0.0805 1.0
]
|
[0.346,0.544,0.274,0.459,0.59,0.281,0.526,0.632,0.113,0.112,0.495,0.83,0.181,0.471,0.23,0.166,0.932,0.514,0.522,0.367,1.0,0.739,0.701,0.621,0.532,0.487,0.477,0.463,0.434,0.431,0.372,0.352,0.35,0.335,0.28,0.268,0.268,0.267,0.263,0.262]
|
COD
|
2207763
|
C9H9NO2
|
data_[H72C72N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9180]
_cell_length_b [13.5240]
_cell_length_c [12.7870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C9NO2]
_chemical_formula_sum '[H72 C72 N8 O16]'
_cell_volume [1715.1335]
_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 0.0174 0.1534 0.1238 1.0
H H1 8 0.0704 0.2034 0.9189 1.0
H H2 8 0.0865 0.7297 0.7845 1.0
H H3 8 0.1028 0.0986 0.9731 1.0
H H4 8 0.1045 0.5020 0.9123 1.0
H H5 8 0.1087 0.6436 0.1288 1.0
H H6 8 0.1600 0.0216 0.6011 1.0
H H7 8 0.2163 0.1340 0.3487 1.0
H H8 8 0.2288 0.6580 0.6647 1.0
C C9 8 0.0184 0.1951 0.0660 1.0
C C10 8 0.0369 0.7036 0.9237 1.0
C C11 8 0.0688 0.1625 0.9774 1.0
C C12 8 0.1525 0.5065 0.8500 1.0
C C13 8 0.1563 0.5953 0.7960 1.0
C C14 8 0.2067 0.0176 0.6640 1.0
C C15 8 0.2091 0.5702 0.2192 1.0
C C16 8 0.2193 0.0748 0.3117 1.0
C C17 8 0.2266 0.5992 0.7023 1.0
N N18 8 0.0915 0.6831 0.8302 1.0
O O19 8 0.0319 0.6433 0.9960 1.0
O O20 8 0.1425 0.6537 0.1864 1.0
]
|
[0.252,0.212,0.247,0.617,0.17,0.388,0.292,0.293,0.504,0.199,0.444,0.262,0.472,0.306,0.318,0.49,0.52,0.585,0.854,0.389,1.0,0.65,0.288,0.263,0.238,0.237,0.221,0.191,0.175,0.139,0.136,0.128,0.123,0.108,0.099,0.085,0.082,0.079,0.078,0.077]
|
COD
|
2211273
|
C8H7N3O2S
|
data_[H28C32S4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3950]
_cell_length_b [5.0450]
_cell_length_c [17.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8SN3O2]
_chemical_formula_sum '[H28 C32 S4 N12 O8]'
_cell_volume [918.7271]
_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 0.0195 0.5342 0.7969 1.0
H H1 4 0.0399 0.2379 0.9014 1.0
H H2 4 0.0811 0.2341 0.5916 1.0
H H3 4 0.2006 0.6708 0.7815 1.0
H H4 4 0.4025 0.5157 0.8693 1.0
H H5 4 0.4056 0.5443 0.2521 1.0
H H6 4 0.4267 0.2206 0.9754 1.0
C C7 4 0.1010 0.0299 0.3328 1.0
C C8 4 0.1129 0.2060 0.3950 1.0
C C9 4 0.1691 0.1992 0.6223 1.0
C C10 4 0.2094 0.5518 0.8237 1.0
C C11 4 0.2352 0.2018 0.9479 1.0
C C12 4 0.3300 0.0406 0.3762 1.0
C C13 4 0.3448 0.2169 0.4394 1.0
C C14 4 0.3457 0.0523 0.7075 1.0
S S15 4 0.2514 0.5149 0.5284 1.0
N N16 4 0.2170 0.0357 0.6850 1.0
N N17 4 0.2651 0.1890 0.1081 1.0
N N18 4 0.3816 0.2118 0.6632 1.0
O O19 4 0.1316 0.6482 0.5080 1.0
O O20 4 0.3704 0.6539 0.5570 1.0
]
|
[0.395,0.223,0.457,0.345,0.298,0.497,0.282,0.576,0.215,0.424,0.491,0.637,0.781,0.675,0.893,0.926,0.414,0.613,0.848,0.553,1.0,0.615,0.44,0.244,0.215,0.184,0.181,0.165,0.157,0.102,0.101,0.091,0.09,0.089,0.088,0.086,0.084,0.082,0.079,0.075]
|
COD
|
2100294
|
C10H24N2O13Zn
|
data_[Zn12H288C120N24O156]
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 [14.7210]
_cell_length_b [14.0770]
_cell_length_c [26.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH24C10N2O13]
_chemical_formula_sum '[Zn12 H288 C120 N24 O156]'
_cell_volume [5372.5184]
_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
[
Zn Zn0 4 0.2467 0.5001 0.6630 1.0
Zn Zn1 4 0.2480 0.0010 0.8296 1.0
Zn Zn2 4 0.2564 0.5002 0.0080 1.0
H H3 4 0.0133 0.1111 0.8625 1.0
H H4 4 0.0212 0.1020 0.5439 1.0
H H5 4 0.0214 0.1248 0.2009 1.0
H H6 4 0.0324 0.0533 0.7806 1.0
H H7 4 0.0334 0.0659 0.1177 1.0
H H8 4 0.0386 0.1650 0.7796 1.0
H H9 4 0.0451 0.1772 0.1170 1.0
H H10 4 0.0552 0.1752 0.4570 1.0
H H11 4 0.0753 0.5511 0.0652 1.0
H H12 4 0.0884 0.0133 0.6150 1.0
H H13 4 0.0911 0.0259 0.9424 1.0
H H14 4 0.0967 0.0305 0.2790 1.0
H H15 4 0.1068 0.1663 0.8649 1.0
H H16 4 0.1114 0.0871 0.3961 1.0
H H17 4 0.1171 0.1449 0.5648 1.0
H H18 4 0.1179 0.1739 0.2021 1.0
H H19 4 0.1342 0.0494 0.0478 1.0
H H20 4 0.1372 0.0420 0.7121 1.0
H H21 4 0.1423 0.1538 0.7103 1.0
H H22 4 0.1459 0.1606 0.0464 1.0
H H23 4 0.1535 0.2039 0.4827 1.0
H H24 4 0.1575 0.6167 0.7644 1.0
H H25 4 0.1590 0.6520 0.6513 1.0
H H26 4 0.1610 0.6270 0.6062 1.0
H H27 4 0.1613 0.6183 0.4313 1.0
H H28 4 0.1620 0.6300 0.2754 1.0
H H29 4 0.1680 0.6180 0.9495 1.0
H H30 4 0.1738 0.1782 0.3998 1.0
H H31 4 0.1770 0.6600 0.9918 1.0
H H32 4 0.1800 0.6620 0.3192 1.0
H H33 4 0.1820 0.0815 0.9358 1.0
H H34 4 0.1902 0.0809 0.2723 1.0
H H35 4 0.2063 0.6475 0.1018 1.0
H H36 4 0.2262 0.5626 0.4733 1.0
H H37 4 0.2269 0.5671 0.8067 1.0
H H38 4 0.2292 0.5814 0.1504 1.0
H H39 4 0.2736 0.0627 0.3634 1.0
H H40 4 0.2772 0.0828 0.0217 1.0
H H41 4 0.2796 0.0832 0.6878 1.0
H H42 4 0.2996 0.1494 0.7365 1.0
H H43 4 0.3030 0.1455 0.0714 1.0
H H44 4 0.3122 0.5837 0.9004 1.0
H H45 4 0.3200 0.1650 0.8449 1.0
H H46 4 0.3220 0.1610 0.1801 1.0
H H47 4 0.3274 0.6809 0.7711 1.0
H H48 4 0.3329 0.6740 0.4394 1.0
H H49 4 0.3375 0.7087 0.6865 1.0
H H50 4 0.3380 0.1310 0.5634 1.0
H H51 4 0.3400 0.1560 0.5182 1.0
H H52 4 0.3410 0.1180 0.8853 1.0
H H53 4 0.3435 0.1149 0.4044 1.0
H H54 4 0.3460 0.1150 0.2197 1.0
H H55 4 0.3527 0.7002 0.3554 1.0
H H56 4 0.3639 0.6534 0.1264 1.0
H H57 4 0.3700 0.5417 0.1233 1.0
H H58 4 0.3720 0.6548 0.6040 1.0
H H59 4 0.3882 0.6717 0.9705 1.0
H H60 4 0.3930 0.5924 0.7720 1.0
H H61 4 0.3930 0.6418 0.2751 1.0
H H62 4 0.3937 0.5817 0.4422 1.0
H H63 4 0.4051 0.5337 0.8920 1.0
H H64 4 0.4070 0.5268 0.5531 1.0
H H65 4 0.4197 0.5083 0.2250 1.0
H H66 4 0.4293 0.0366 0.1028 1.0
H H67 4 0.4293 0.0559 0.7748 1.0
H H68 4 0.4389 0.6881 0.7102 1.0
H H69 4 0.4511 0.6721 0.3813 1.0
H H70 4 0.4619 0.6711 0.0551 1.0
H H71 4 0.4713 0.5597 0.0533 1.0
H H72 4 0.4721 0.6200 0.6229 1.0
H H73 4 0.4836 0.6208 0.9709 1.0
H H74 4 0.4875 0.5961 0.2967 1.0
C C75 4 0.0678 0.1078 0.7942 1.0
C C76 4 0.0719 0.1184 0.1310 1.0
C C77 4 0.0741 0.1100 0.8515 1.0
C C78 4 0.0811 0.1200 0.1889 1.0
C C79 4 0.0865 0.0899 0.5484 1.0
C C80 4 0.1071 0.0039 0.5809 1.0
C C81 4 0.1174 0.1526 0.4658 1.0
C C82 4 0.1458 0.0258 0.9250 1.0
C C83 4 0.1505 0.0281 0.2609 1.0
C C84 4 0.1564 0.1229 0.4185 1.0
C C85 4 0.1685 0.0975 0.7276 1.0
C C86 4 0.1693 0.1026 0.0632 1.0
C C87 4 0.1995 0.5638 0.7711 1.0
C C88 4 0.2000 0.5627 0.4374 1.0
C C89 4 0.2381 0.5902 0.1145 1.0
C C90 4 0.2684 0.0905 0.0577 1.0
C C91 4 0.2690 0.0918 0.7234 1.0
C C92 4 0.3018 0.0616 0.3989 1.0
C C93 4 0.3375 0.5973 0.1089 1.0
C C94 4 0.3451 0.6272 0.7512 1.0
C C95 4 0.3493 0.6189 0.4202 1.0
C C96 4 0.3518 0.5302 0.9105 1.0
C C97 4 0.3784 0.6606 0.7028 1.0
C C98 4 0.3890 0.6494 0.3726 1.0
C C99 4 0.3919 0.5154 0.5877 1.0
C C100 4 0.3994 0.0002 0.7587 1.0
C C101 4 0.4079 0.6024 0.6197 1.0
C C102 4 0.4219 0.5859 0.2915 1.0
C C103 4 0.4239 0.6167 0.9830 1.0
C C104 4 0.4336 0.6133 0.0406 1.0
N N105 4 0.0822 0.6868 0.1838 1.0
N N106 4 0.0865 0.6853 0.5159 1.0
N N107 4 0.0998 0.6804 0.8574 1.0
N N108 4 0.4010 0.1801 0.3132 1.0
N N109 4 0.4087 0.1814 0.9794 1.0
N N110 4 0.4217 0.1871 0.6548 1.0
O O111 4 0.0379 0.7038 0.1423 1.0
O O112 4 0.0428 0.7026 0.8219 1.0
O O113 4 0.0445 0.7232 0.4780 1.0
O O114 4 0.0592 0.6142 0.5352 1.0
O O115 4 0.0677 0.6160 0.2089 1.0
O O116 4 0.0938 0.6068 0.8829 1.0
O O117 4 0.1180 0.0734 0.4995 1.0
O O118 4 0.1222 0.0259 0.8703 1.0
O O119 4 0.1250 0.0323 0.2062 1.0
O O120 4 0.1461 0.7387 0.2003 1.0
O O121 4 0.1596 0.1014 0.7815 1.0
O O122 4 0.1610 0.7196 0.5346 1.0
O O123 4 0.1633 0.1071 0.1175 1.0
O O124 4 0.1691 0.7310 0.8683 1.0
O O125 4 0.1788 0.6146 0.6340 1.0
O O126 4 0.1899 0.6199 0.3017 1.0
O O127 4 0.1932 0.6164 0.9781 1.0
O O128 4 0.2041 0.5092 0.0843 1.0
O O129 4 0.2338 0.0660 0.4335 1.0
O O130 4 0.2685 0.5673 0.7371 1.0
O O131 4 0.2704 0.5633 0.4044 1.0
O O132 4 0.2973 0.0070 0.0866 1.0
O O133 4 0.3021 0.0115 0.7538 1.0
O O134 4 0.3064 0.1202 0.8599 1.0
O O135 4 0.3164 0.1120 0.1930 1.0
O O136 4 0.3207 0.1176 0.5358 1.0
O O137 4 0.3242 0.2187 0.3024 1.0
O O138 4 0.3428 0.6035 0.0548 1.0
O O139 4 0.3444 0.2381 0.9678 1.0
O O140 4 0.3503 0.2277 0.6354 1.0
O O141 4 0.3786 0.5311 0.9648 1.0
O O142 4 0.3811 0.5811 0.6695 1.0
O O143 4 0.3880 0.5680 0.3399 1.0
O O144 4 0.4152 0.1104 0.9525 1.0
O O145 4 0.4164 0.1074 0.2893 1.0
O O146 4 0.4484 0.1180 0.6328 1.0
O O147 4 0.4553 0.2122 0.3479 1.0
O O148 4 0.4605 0.2169 0.6957 1.0
O O149 4 0.4619 0.1970 0.0185 1.0
]
|
[0.234,0.194,0.488,0.399,0.282,0.139,0.387,0.475,0.134,0.339,0.244,0.4,0.14,0.364,0.246,0.197,0.51,0.375,0.404,0.573,1.0,0.981,0.969,0.921,0.908,0.805,0.803,0.796,0.783,0.686,0.671,0.67,0.643,0.628,0.543,0.532,0.478,0.441,0.438,0.431]
|
COD
|
2233632
|
C10H13N3O2S
|
data_[H52C40S4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0728]
_cell_length_b [16.1595]
_cell_length_c [12.8490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C10SN3O2]
_chemical_formula_sum '[H52 C40 S4 N12 O8]'
_cell_volume [1260.9053]
_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 0.0177 0.4029 0.3763 1.0
H H1 2 0.0526 0.7708 0.7610 1.0
H H2 2 0.0549 0.5759 0.3077 1.0
H H3 2 0.0650 0.5791 0.7552 1.0
H H4 2 0.0841 0.0461 0.0060 1.0
H H5 2 0.0989 0.0638 0.5986 1.0
H H6 2 0.1046 0.8211 0.5931 1.0
H H7 2 0.1287 0.3594 0.7972 1.0
H H8 2 0.1469 0.3190 0.3798 1.0
H H9 2 0.1637 0.7980 0.1176 1.0
H H10 2 0.1804 0.8020 0.9383 1.0
H H11 2 0.1900 0.8534 0.7633 1.0
H H12 2 0.2110 0.9848 0.2134 1.0
H H13 2 0.2845 0.0167 0.8685 1.0
H H14 2 0.3106 0.7020 0.5353 1.0
H H15 2 0.3242 0.1724 0.3327 1.0
H H16 2 0.3261 0.2091 0.1570 1.0
H H17 2 0.3304 0.2051 0.9764 1.0
H H18 2 0.3829 0.6460 0.1101 1.0
H H19 2 0.4055 0.9587 0.0879 1.0
H H20 2 0.4206 0.4284 0.1511 1.0
H H21 2 0.4296 0.4346 0.5911 1.0
H H22 2 0.4302 0.9611 0.4957 1.0
H H23 2 0.4463 0.2203 0.4982 1.0
H H24 2 0.4753 0.2512 0.3221 1.0
H H25 2 0.4782 0.6290 0.5219 1.0
C C26 2 0.0081 0.3445 0.3637 1.0
C C27 2 0.0220 0.5732 0.0337 1.0
C C28 2 0.0470 0.8298 0.7471 1.0
C C29 2 0.0523 0.8236 0.0797 1.0
C C30 2 0.0613 0.8257 0.9725 1.0
C C31 2 0.1042 0.3625 0.0844 1.0
C C32 2 0.1241 0.3600 0.8695 1.0
C C33 2 0.2128 0.6097 0.9825 1.0
C C34 2 0.2184 0.6114 0.8747 1.0
C C35 2 0.2344 0.0427 0.7265 1.0
C C36 2 0.2770 0.9779 0.3664 1.0
C C37 2 0.2843 0.3987 0.0328 1.0
C C38 2 0.2951 0.3976 0.9255 1.0
C C39 2 0.3844 0.6461 0.0377 1.0
C C40 2 0.3909 0.6490 0.8233 1.0
C C41 2 0.4424 0.1839 0.1224 1.0
C C42 2 0.4460 0.1818 0.0139 1.0
C C43 2 0.4616 0.6855 0.5436 1.0
C C44 2 0.4720 0.1936 0.3433 1.0
C C45 2 0.4833 0.4345 0.8726 1.0
S S46 2 0.0404 0.0178 0.4105 1.0
S S47 2 0.4755 0.0046 0.6836 1.0
N N48 2 0.0013 0.0781 0.8678 1.0
N N49 2 0.0761 0.0723 0.6655 1.0
N N50 2 0.1924 0.0445 0.8296 1.0
N N51 2 0.3075 0.9696 0.2628 1.0
N N52 2 0.4421 0.9547 0.4267 1.0
N N53 2 0.4996 0.4345 0.7738 1.0
O O54 2 0.0473 0.5768 0.8190 1.0
O O55 2 0.1182 0.3677 0.1904 1.0
O O56 2 0.3715 0.6459 0.7167 1.0
O O57 2 0.4483 0.4339 0.0882 1.0
]
|
[0.349,0.35,0.153,0.153,0.327,0.314,0.314,0.19,0.283,0.282,0.189,0.393,0.393,0.355,0.356,0.061,0.256,0.256,0.29,0.421,1.0,0.937,0.36,0.356,0.316,0.26,0.257,0.174,0.172,0.172,0.171,0.17,0.17,0.166,0.166,0.157,0.155,0.154,0.145,0.145]
|
COD
|
2244028
|
C14H9ISe2
|
data_[H36C56Se8I4]
loop_
_atom_type_symbol
_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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9606]
_cell_length_b [13.5999]
_cell_length_c [8.0448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C14Se2I]
_chemical_formula_sum '[H36 C56 Se8 I4]'
_cell_volume [1411.2681]
_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 0.0220 0.5760 0.2630 1.0
H H1 4 0.0570 0.7010 0.0850 1.0
H H2 4 0.0590 0.2240 0.6470 1.0
H H3 4 0.2070 0.1310 0.6960 1.0
H H4 4 0.2320 0.0070 0.5150 1.0
H H5 4 0.4250 0.5700 0.2230 1.0
H H6 4 0.4290 0.2500 0.4600 1.0
H H7 4 0.4590 0.7030 0.7570 1.0
H H8 4 0.4650 0.5410 0.8590 1.0
C C9 4 0.0050 0.1605 0.4362 1.0
C C10 4 0.0246 0.0864 0.3251 1.0
C C11 4 0.0710 0.1751 0.5757 1.0
C C12 4 0.1117 0.0295 0.3547 1.0
Se Se13 4 0.1367 0.5741 0.7013 1.0
C C14 4 0.1589 0.1181 0.6068 1.0
C C15 4 0.1790 0.0442 0.4963 1.0
C C16 4 0.2386 0.5093 0.5877 1.0
Se Se17 4 0.2778 0.1218 0.1323 1.0
C C18 4 0.2896 0.5487 0.4651 1.0
C C19 4 0.3634 0.0137 0.8939 1.0
C C20 4 0.3679 0.1082 0.9634 1.0
C C21 4 0.4274 0.5085 0.2694 1.0
C C22 4 0.4331 0.1814 0.9115 1.0
C C23 4 0.4935 0.0634 0.7190 1.0
C C24 4 0.4951 0.1563 0.7870 1.0
I I25 4 0.2580 0.6925 0.3824 1.0
]
|
[0.291,0.312,0.735,0.401,0.524,0.852,0.33,0.549,0.303,0.517,0.355,0.384,0.749,0.163,0.386,0.425,0.47,0.384,0.654,0.519,1.0,0.793,0.646,0.645,0.618,0.612,0.589,0.527,0.524,0.518,0.497,0.484,0.473,0.462,0.455,0.442,0.428,0.424,0.411,0.409]
|
COD
|
2217629
|
C18H18FNO3
|
data_[H36C36N2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3630]
_cell_length_b [9.4700]
_cell_length_c [13.9810]
_cell_angle_alpha [97.6800]
_cell_angle_beta [97.3800]
_cell_angle_gamma [95.4000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C18NO3F]
_chemical_formula_sum '[H36 C36 N2 O6 F2]'
_cell_volume [822.6644]
_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 0.0137 0.5105 0.3689 1.0
H H1 2 0.0502 0.1902 0.2319 1.0
H H2 2 0.1244 0.3656 0.4799 1.0
H H3 2 0.1384 0.2575 0.0616 1.0
H H4 2 0.1400 0.0267 0.3351 1.0
H H5 2 0.2419 0.7520 0.4950 1.0
H H6 2 0.2552 0.4656 0.0031 1.0
H H7 2 0.2568 0.1677 0.9872 1.0
H H8 2 0.2752 0.7717 0.1646 1.0
H H9 2 0.2870 0.8362 0.8539 1.0
H H10 2 0.3425 0.8849 0.4541 1.0
H H11 2 0.3504 0.6861 0.6451 1.0
H H12 2 0.3616 0.8847 0.5670 1.0
H H13 2 0.3683 0.3734 0.9269 1.0
H H14 2 0.3881 0.2782 0.0724 1.0
H H15 2 0.4330 0.2860 0.6870 1.0
H H16 2 0.4605 0.5396 0.7552 1.0
H H17 2 0.4652 0.9776 0.1612 1.0
C C18 2 0.0048 0.0171 0.2990 1.0
C C19 2 0.0076 0.4371 0.8373 1.0
C C20 2 0.0487 0.8856 0.7617 1.0
C C21 2 0.1423 0.4720 0.3660 1.0
C C22 2 0.1429 0.0937 0.6943 1.0
C C23 2 0.2001 0.6001 0.2237 1.0
C C24 2 0.2078 0.3844 0.4321 1.0
C C25 2 0.2489 0.3724 0.9637 1.0
C C26 2 0.2495 0.9018 0.8126 1.0
C C27 2 0.2589 0.2590 0.0268 1.0
C C28 2 0.2661 0.5043 0.2944 1.0
C C29 2 0.3239 0.7195 0.2132 1.0
C C30 2 0.3468 0.1136 0.7444 1.0
C C31 2 0.3591 0.8265 0.5050 1.0
C C32 2 0.3977 0.3237 0.4281 1.0
C C33 2 0.3985 0.0142 0.8039 1.0
C C34 2 0.4551 0.4418 0.2923 1.0
C C35 2 0.4783 0.6467 0.6421 1.0
N N36 2 0.4847 0.2314 0.7311 1.0
O O37 2 0.0514 0.3418 0.8986 1.0
O O38 2 0.1278 0.5420 0.8363 1.0
O O39 2 0.4465 0.2358 0.4965 1.0
F F40 2 0.0908 0.1924 0.6354 1.0
]
|
[0.276,0.273,0.293,0.198,0.268,0.19,0.339,0.262,0.309,0.484,0.278,0.48,0.4,0.497,0.495,0.197,0.566,0.143,0.301,0.322,1.0,0.687,0.444,0.414,0.34,0.307,0.214,0.213,0.213,0.21,0.192,0.19,0.189,0.178,0.169,0.167,0.164,0.163,0.161,0.155]
|
COD
|
2206188
|
C13H14F2Ti
|
data_[Ti4H56C52F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9700]
_cell_length_b [14.3740]
_cell_length_c [11.3058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiH14C13F2]
_chemical_formula_sum '[Ti4 H56 C52 F8]'
_cell_volume [1079.1226]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0861 0.5049 0.2969 1.0
H H1 4 0.0306 0.1359 0.9564 1.0
H H2 4 0.1351 0.1435 0.6443 1.0
H H3 4 0.1395 0.1577 0.4207 1.0
H H4 4 0.1848 0.5055 0.0125 1.0
H H5 4 0.1920 0.1574 0.2231 1.0
H H6 4 0.2054 0.6646 0.0233 1.0
H H7 4 0.2444 0.7406 0.4740 1.0
H H8 4 0.2669 0.5063 0.6889 1.0
H H9 4 0.3085 0.6660 0.7088 1.0
H H10 4 0.3113 0.7399 0.2799 1.0
H H11 4 0.3961 0.1018 0.0646 1.0
H H12 4 0.4205 0.6879 0.0583 1.0
H H13 4 0.4593 0.1055 0.8723 1.0
H H14 4 0.4846 0.6875 0.8656 1.0
C C15 4 0.0025 0.1523 0.7611 1.0
C C16 4 0.0948 0.1345 0.9083 1.0
C C17 4 0.1536 0.1387 0.7328 1.0
C C18 4 0.1708 0.1061 0.3869 1.0
C C19 4 0.1973 0.0139 0.4392 1.0
C C20 4 0.2000 0.1059 0.2757 1.0
C C21 4 0.2236 0.6497 0.8497 1.0
C C22 4 0.2438 0.0134 0.2570 1.0
C C23 4 0.2463 0.5437 0.8607 1.0
C C24 4 0.2786 0.6946 0.9893 1.0
C C25 4 0.3010 0.1143 0.9693 1.0
C C26 4 0.3365 0.1166 0.8613 1.0
C C27 4 0.3431 0.6950 0.7960 1.0
F F28 4 0.1829 0.5703 0.4653 1.0
F F29 4 0.2372 0.5617 0.2379 1.0
]
|
[0.137,0.872,0.595,0.43,0.272,0.234,0.433,0.514,0.275,0.471,0.591,0.55,0.329,0.579,0.648,0.766,0.252,0.533,0.653,0.466,1.0,0.907,0.867,0.82,0.755,0.722,0.705,0.692,0.67,0.664,0.64,0.602,0.581,0.571,0.571,0.569,0.55,0.542,0.525,0.513]
|
COD
|
2210606
|
C16H20N6O2S
|
data_[H80C64S4N24O8]
loop_
_atom_type_symbol
_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 [8.4340]
_cell_length_b [9.8963]
_cell_length_c [21.1240]
_cell_angle_alpha [88.9890]
_cell_angle_beta [86.6720]
_cell_angle_gamma [89.9090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C16S(N3O)2]
_chemical_formula_sum '[H80 C64 S4 N24 O8]'
_cell_volume [1759.8753]
_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 0.0155 0.2986 0.3397 1.0
H H1 2 0.0198 0.8546 0.6704 1.0
H H2 2 0.0314 0.6470 0.9107 1.0
H H3 2 0.0388 0.0041 0.7917 1.0
H H4 2 0.0416 0.0834 0.0955 1.0
H H5 2 0.0421 0.4888 0.2002 1.0
H H6 2 0.0465 0.1886 0.4349 1.0
H H7 2 0.0841 0.1571 0.7961 1.0
H H8 2 0.1017 0.4722 0.8402 1.0
H H9 2 0.1082 0.4566 0.0923 1.0
H H10 2 0.1108 0.1721 0.6318 1.0
H H11 2 0.1148 0.3180 0.1292 1.0
H H12 2 0.1490 0.4672 0.4502 1.0
H H13 2 0.1526 0.5596 0.5096 1.0
H H14 2 0.1614 0.0821 0.4028 1.0
H H15 2 0.1967 0.0176 0.9994 1.0
H H16 2 0.2004 0.0355 0.5332 1.0
H H17 2 0.2037 0.2923 0.9949 1.0
H H18 2 0.2169 0.2322 0.4089 1.0
H H19 2 0.2480 0.5706 0.3432 1.0
H H20 2 0.2492 0.0886 0.6599 1.0
H H21 2 0.2820 0.7445 0.5897 1.0
H H22 2 0.2980 0.7922 0.0058 1.0
H H23 2 0.3028 0.5180 0.9998 1.0
H H24 2 0.3113 0.5217 0.4718 1.0
H H25 2 0.3440 0.5961 0.5974 1.0
H H26 2 0.3564 0.0801 0.4946 1.0
H H27 2 0.3661 0.9887 0.5556 1.0
H H28 2 0.3819 0.8272 0.8715 1.0
H H29 2 0.3890 0.6516 0.3693 1.0
H H30 2 0.3946 0.9623 0.9086 1.0
H H31 2 0.3988 0.9637 0.1605 1.0
H H32 2 0.4151 0.6473 0.2034 1.0
H H33 2 0.4542 0.7066 0.5641 1.0
H H34 2 0.4569 0.9998 0.7994 1.0
H H35 2 0.4606 0.4941 0.2086 1.0
H H36 2 0.4609 0.5867 0.9045 1.0
H H37 2 0.4689 0.1452 0.0897 1.0
H H38 2 0.4785 0.3374 0.3295 1.0
H H39 2 0.4826 0.8152 0.6581 1.0
C C40 2 0.0040 0.9061 0.2012 1.0
C C41 2 0.0370 0.5471 0.8264 1.0
C C42 2 0.0463 0.3893 0.1158 1.0
C C43 2 0.0633 0.2094 0.3378 1.0
C C44 2 0.0848 0.9015 0.1355 1.0
C C45 2 0.0906 0.9997 0.0906 1.0
C C46 2 0.1141 0.8719 0.2517 1.0
C C47 2 0.1280 0.1749 0.4021 1.0
C C48 2 0.1394 0.6442 0.7885 1.0
C C49 2 0.1797 0.9610 0.0347 1.0
C C50 2 0.1847 0.2075 0.2839 1.0
C C51 2 0.1853 0.6641 0.4269 1.0
C C52 2 0.1934 0.4087 0.6781 1.0
C C53 2 0.2009 0.5424 0.4683 1.0
C C54 2 0.2233 0.1735 0.6392 1.0
C C55 2 0.2375 0.8337 0.0382 1.0
C C56 2 0.2636 0.3355 0.9622 1.0
C C57 2 0.2761 0.6545 0.3628 1.0
C C58 2 0.3054 0.8919 0.3226 1.0
C C59 2 0.3094 0.0612 0.5363 1.0
C C60 2 0.3163 0.7213 0.7152 1.0
C C61 2 0.3175 0.1842 0.5756 1.0
C C62 2 0.3209 0.4628 0.9649 1.0
C C63 2 0.3621 0.1333 0.2112 1.0
C C64 2 0.3733 0.6898 0.5971 1.0
C C65 2 0.3872 0.3845 0.7484 1.0
C C66 2 0.4110 0.5032 0.9095 1.0
C C67 2 0.4174 0.4081 0.8646 1.0
C C68 2 0.4369 0.7252 0.6614 1.0
C C69 2 0.4533 0.8955 0.8845 1.0
C C70 2 0.4637 0.0377 0.1738 1.0
C C71 2 0.4967 0.4158 0.7990 1.0
S S72 2 0.1845 0.7598 0.1096 1.0
S S73 2 0.3157 0.2650 0.8910 1.0
N N74 2 0.1249 0.7541 0.2772 1.0
N N75 2 0.1409 0.7753 0.7913 1.0
N N76 2 0.2197 0.9605 0.2771 1.0
N N77 2 0.2450 0.7653 0.3203 1.0
N N78 2 0.2484 0.3122 0.2544 1.0
N N79 2 0.2504 0.0920 0.2583 1.0
N N80 2 0.2504 0.6055 0.7413 1.0
N N81 2 0.2532 0.8250 0.7444 1.0
N N82 2 0.2536 0.2819 0.6807 1.0
N N83 2 0.2797 0.4747 0.7235 1.0
N N84 2 0.3616 0.2639 0.2079 1.0
N N85 2 0.3743 0.2679 0.7235 1.0
O O86 2 0.0919 0.4573 0.6458 1.0
O O87 2 0.1091 0.7639 0.4412 1.0
O O88 2 0.3902 0.2848 0.5598 1.0
O O89 2 0.4073 0.9383 0.3546 1.0
]
|
[0.163,0.32,0.644,0.387,0.159,0.313,0.317,0.598,0.631,0.292,0.309,0.96,0.567,0.419,0.266,0.286,0.204,0.696,0.591,0.516,1.0,0.519,0.433,0.417,0.289,0.211,0.185,0.126,0.102,0.083,0.079,0.079,0.079,0.076,0.075,0.071,0.07,0.068,0.068,0.064]
|
COD
|
2020965
|
C27H24N2O2
|
data_[H192C216N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.6452]
_cell_length_b [19.5931]
_cell_length_c [18.4485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H24C27(NO)2]
_chemical_formula_sum '[H192 C216 N16 O16]'
_cell_volume [4209.3125]
_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 0.0153 0.6732 0.3172 1.0
H H1 8 0.0226 0.0066 0.1790 1.0
H H2 8 0.0236 0.6881 0.0656 1.0
H H3 8 0.0251 0.1051 0.6230 1.0
H H4 8 0.0309 0.2181 0.7868 1.0
H H5 8 0.0460 0.5678 0.4299 1.0
H H6 8 0.0501 0.5442 0.2244 1.0
H H7 8 0.0660 0.0497 0.7974 1.0
H H8 8 0.0811 0.6070 0.7656 1.0
H H9 8 0.0876 0.2286 0.5970 1.0
H H10 8 0.0960 0.1605 0.2881 1.0
H H11 8 0.1028 0.5201 0.9017 1.0
H H12 8 0.1157 0.1501 0.0238 1.0
H H13 8 0.1278 0.7466 0.8726 1.0
H H14 8 0.1522 0.6048 0.0974 1.0
H H15 8 0.1690 0.5515 0.7401 1.0
H H16 8 0.1968 0.0074 0.9136 1.0
H H17 8 0.2007 0.7443 0.1194 1.0
H H18 8 0.2037 0.1402 0.6865 1.0
H H19 8 0.2052 0.0184 0.6217 1.0
H H20 8 0.2099 0.6920 0.7212 1.0
H H21 8 0.2172 0.0835 0.2350 1.0
H H22 8 0.2353 0.2253 0.9635 1.0
H H23 8 0.2494 0.1969 0.5710 1.0
C C24 8 0.0034 0.5259 0.7167 1.0
C C25 8 0.0036 0.1381 0.9408 1.0
C C26 8 0.0127 0.6057 0.9214 1.0
C C27 8 0.0216 0.6575 0.6306 1.0
C C28 8 0.0410 0.6543 0.0320 1.0
C C29 8 0.0479 0.2043 0.8338 1.0
C C30 8 0.0822 0.5891 0.5349 1.0
C C31 8 0.0896 0.5542 0.9358 1.0
C C32 8 0.0944 0.6711 0.3106 1.0
C C33 8 0.0961 0.5582 0.4678 1.0
C C34 8 0.0993 0.1634 0.9766 1.0
C C35 8 0.1003 0.5763 0.7262 1.0
C C36 8 0.1190 0.6044 0.0516 1.0
C C37 8 0.1276 0.6192 0.6582 1.0
C C38 8 0.1446 0.2306 0.8701 1.0
C C39 8 0.1475 0.5534 0.0019 1.0
C C40 8 0.1574 0.5753 0.5923 1.0
C C41 8 0.1616 0.7197 0.3443 1.0
C C42 8 0.1698 0.2089 0.9405 1.0
C C43 8 0.1750 0.1648 0.2943 1.0
C C44 8 0.1858 0.5130 0.4586 1.0
C C45 8 0.2196 0.2179 0.3355 1.0
C C46 8 0.2285 0.6675 0.6770 1.0
C C47 8 0.2394 0.5028 0.0157 1.0
C C48 8 0.2435 0.2189 0.6180 1.0
C C49 8 0.2459 0.5286 0.5833 1.0
C C50 8 0.2488 0.1185 0.2626 1.0
N N51 8 0.0111 0.1567 0.5328 1.0
N N52 8 0.1370 0.6210 0.2691 1.0
O O53 8 0.0146 0.5088 0.2168 1.0
O O54 8 0.1311 0.2465 0.6263 1.0
]
|
[0.185,0.356,0.285,0.274,0.373,0.279,0.224,0.228,0.434,0.53,0.398,0.461,0.442,0.302,0.747,0.696,0.845,0.323,0.33,0.585,1.0,0.584,0.561,0.454,0.424,0.288,0.212,0.206,0.175,0.173,0.153,0.152,0.133,0.123,0.107,0.102,0.099,0.099,0.097,0.092]
|
COD
|
2227861
|
C19H19CuN5O4
|
data_[Cu2H38C38N10O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2825]
_cell_length_b [9.9853]
_cell_length_c [12.1109]
_cell_angle_alpha [76.3880]
_cell_angle_beta [79.2360]
_cell_angle_gamma [83.5540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH19C19N5O4]
_chemical_formula_sum '[Cu2 H38 C38 N10 O8]'
_cell_volume [953.8979]
_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 0.4447 0.7762 0.6416 1.0
H H1 2 0.0297 0.0988 0.6320 1.0
H H2 2 0.0590 0.9840 0.1230 1.0
H H3 2 0.0720 0.6795 0.2805 1.0
H H4 2 0.0922 0.1839 0.5043 1.0
H H5 2 0.0950 0.6288 0.0781 1.0
H H6 2 0.1160 0.0878 0.1482 1.0
H H7 2 0.1370 0.1170 0.9432 1.0
H H8 2 0.1550 0.6170 0.4603 1.0
H H9 2 0.1650 0.1950 0.8385 1.0
H H10 2 0.1812 0.1938 0.6083 1.0
H H11 2 0.2105 0.4955 0.9494 1.0
H H12 2 0.2332 0.0492 0.3847 1.0
H H13 2 0.3125 0.9063 0.8567 1.0
H H14 2 0.3514 0.4328 0.4981 1.0
H H15 2 0.3564 0.9340 0.2433 1.0
H H16 2 0.3791 0.8750 0.0412 1.0
H H17 2 0.4154 0.7744 0.2828 1.0
H H18 2 0.4188 0.2950 0.9001 1.0
H H19 2 0.4551 0.1100 0.7436 1.0
C C20 2 0.0677 0.7099 0.7188 1.0
C C21 2 0.1266 0.1327 0.5767 1.0
C C22 2 0.1515 0.6043 0.2964 1.0
C C23 2 0.1747 0.5555 0.0992 1.0
C C24 2 0.2008 0.5676 0.4023 1.0
C C25 2 0.2200 0.5059 0.7178 1.0
C C26 2 0.2201 0.5291 0.2114 1.0
C C27 2 0.2440 0.4770 0.0227 1.0
C C28 2 0.2445 0.0122 0.5543 1.0
C C29 2 0.2838 0.9879 0.4433 1.0
C C30 2 0.3187 0.4573 0.4244 1.0
C C31 2 0.3380 0.4214 0.2404 1.0
C C32 2 0.3674 0.3665 0.0502 1.0
C C33 2 0.3917 0.8802 0.4116 1.0
C C34 2 0.3953 0.8370 0.8799 1.0
C C35 2 0.4138 0.3403 0.1586 1.0
C C36 2 0.4305 0.8686 0.2877 1.0
C C37 2 0.4343 0.8184 0.9906 1.0
C C38 2 0.4471 0.2822 0.9746 1.0
N N39 2 0.0497 0.2203 0.2607 1.0
N N40 2 0.2099 0.6415 0.6901 1.0
N N41 2 0.2431 0.3864 0.7385 1.0
N N42 2 0.3865 0.3855 0.3456 1.0
N N43 2 0.4704 0.7608 0.8063 1.0
O O44 2 0.1223 0.1278 0.8801 1.0
O O45 2 0.1353 0.0302 0.1099 1.0
O O46 2 0.3020 0.9397 0.6422 1.0
O O47 2 0.4665 0.7869 0.4802 1.0
]
|
[0.634,0.29,0.23,0.271,0.259,0.516,0.412,0.499,0.516,0.5,0.415,0.194,0.335,0.647,0.442,0.428,0.499,0.462,0.178,0.502,1.0,0.661,0.621,0.577,0.549,0.526,0.525,0.509,0.489,0.487,0.462,0.44,0.425,0.397,0.397,0.389,0.378,0.368,0.359,0.349]
|
COD
|
2237634
|
C24H17ClFN3S
|
data_[H68C96S4N12Cl4F4]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1360]
_cell_length_b [16.4129]
_cell_length_c [11.6066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C24SN3ClF]
_chemical_formula_sum '[H68 C96 S4 N12 Cl4 F4]'
_cell_volume [2099.8549]
_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 0.0015 0.0643 0.5863 1.0
H H1 4 0.0096 0.2208 0.9870 1.0
H H2 4 0.0421 0.6318 0.7513 1.0
H H3 4 0.0942 0.0334 0.2025 1.0
H H4 4 0.1030 0.0118 0.8333 1.0
H H5 4 0.1309 0.5703 0.0852 1.0
H H6 4 0.1895 0.6747 0.5482 1.0
H H7 4 0.1997 0.1788 0.6721 1.0
H H8 4 0.2173 0.7057 0.7597 1.0
H H9 4 0.2901 0.5562 0.6509 1.0
H H10 4 0.2985 0.0093 0.9317 1.0
H H11 4 0.3258 0.1571 0.8444 1.0
H H12 4 0.3525 0.7096 0.9284 1.0
H H13 4 0.3609 0.0229 0.1220 1.0
H H14 4 0.4287 0.0563 0.5009 1.0
H H15 4 0.4455 0.5328 0.8258 1.0
H H16 4 0.4796 0.7162 0.0951 1.0
C C17 4 0.0139 0.6737 0.4776 1.0
C C18 4 0.0367 0.0615 0.1514 1.0
C C19 4 0.0668 0.1295 0.0967 1.0
C C20 4 0.0700 0.5940 0.9170 1.0
C C21 4 0.0808 0.5349 0.3704 1.0
C C22 4 0.0959 0.6342 0.8203 1.0
C C23 4 0.1323 0.6457 0.4982 1.0
C C24 4 0.1497 0.5973 0.0197 1.0
C C25 4 0.1672 0.5757 0.4461 1.0
C C26 4 0.2002 0.6776 0.8251 1.0
C C27 4 0.2574 0.6405 0.0259 1.0
C C28 4 0.2716 0.1500 0.6725 1.0
C C29 4 0.2807 0.6803 0.9266 1.0
C C30 4 0.2942 0.5433 0.4709 1.0
C C31 4 0.3036 0.1203 0.5706 1.0
C C32 4 0.3406 0.6470 0.1361 1.0
C C33 4 0.3456 0.5339 0.6018 1.0
C C34 4 0.3471 0.1367 0.7753 1.0
C C35 4 0.3922 0.6249 0.3230 1.0
C C36 4 0.4083 0.0766 0.5704 1.0
C C37 4 0.4471 0.6884 0.1533 1.0
C C38 4 0.4551 0.0930 0.7776 1.0
C C39 4 0.4618 0.5816 0.6141 1.0
C C40 4 0.4838 0.0628 0.6744 1.0
S S41 4 0.4855 0.1832 0.2046 1.0
N N42 4 0.3089 0.6101 0.2355 1.0
N N43 4 0.3857 0.5993 0.4335 1.0
N N44 4 0.4813 0.6167 0.5190 1.0
Cl Cl45 4 0.2133 0.1399 0.4388 1.0
F F46 4 0.1849 0.1557 0.1154 1.0
]
|
[0.346,0.299,0.35,0.372,0.196,0.215,0.256,0.318,0.436,0.149,0.383,0.149,0.147,0.75,0.414,0.664,0.627,0.12,0.452,0.428,1.0,0.608,0.374,0.307,0.273,0.259,0.194,0.146,0.121,0.119,0.107,0.105,0.094,0.083,0.081,0.073,0.07,0.067,0.064,0.063]
|
COD
|
2230066
|
C26H17BrCl3N3O2S
|
data_[H34C52S2Br2N6Cl6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0774]
_cell_length_b [12.6782]
_cell_length_c [14.4396]
_cell_angle_alpha [114.1570]
_cell_angle_beta [92.8790]
_cell_angle_gamma [100.3840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C26SBrN3Cl3O2]
_chemical_formula_sum '[H34 C52 S2 Br2 N6 Cl6 O4]'
_cell_volume [1314.3962]
_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 0.0189 0.6853 0.8811 1.0
H H1 2 0.0204 0.9378 0.7065 0.372
H H2 2 0.0304 0.9643 0.7293 0.628
H H3 2 0.0438 0.7689 0.5152 1.0
H H4 2 0.0479 0.3639 0.9870 1.0
H H5 2 0.1064 0.4401 0.2845 1.0
H H6 2 0.1358 0.4186 0.4874 1.0
H H7 2 0.2326 0.9819 0.3423 1.0
H H8 2 0.2346 0.5385 0.0188 1.0
H H9 2 0.2370 0.8291 0.1277 1.0
H H10 2 0.2820 0.8974 0.0030 1.0
H H11 2 0.2963 0.6147 0.3172 1.0
H H12 2 0.3189 0.2494 0.0583 1.0
H H13 2 0.3585 0.3140 0.9318 1.0
H H14 2 0.3701 0.5172 0.8205 1.0
H H15 2 0.3840 0.1020 0.7370 1.0
H H16 2 0.4596 0.6386 0.7406 1.0
H H17 2 0.4941 0.1414 0.0889 1.0
C C18 2 0.0045 0.2545 0.5520 1.0
C C19 2 0.0167 0.9103 0.7608 1.0
C C20 2 0.0283 0.2219 0.7062 1.0
C C21 2 0.0446 0.8155 0.4000 1.0
C C22 2 0.0579 0.3850 0.1321 1.0
C C23 2 0.0974 0.4147 0.0539 1.0
C C24 2 0.1285 0.3632 0.6016 1.0
C C25 2 0.1326 0.4600 0.2308 1.0
C C26 2 0.1692 0.9290 0.4535 1.0
C C27 2 0.1827 0.4375 0.5539 1.0
C C28 2 0.2001 0.3959 0.7012 1.0
C C29 2 0.2099 0.5191 0.0729 1.0
C C30 2 0.2464 0.5646 0.2504 1.0
C C31 2 0.2498 0.9983 0.4115 1.0
C C32 2 0.2868 0.5958 0.1717 1.0
C C33 2 0.3070 0.5392 0.6072 1.0
C C34 2 0.3234 0.4974 0.7538 1.0
C C35 2 0.3265 0.0681 0.5923 1.0
C C36 2 0.3276 0.8132 0.0907 1.0
C C37 2 0.3544 0.8542 0.0159 1.0
C C38 2 0.3766 0.5695 0.7060 1.0
C C39 2 0.4080 0.2325 0.0202 1.0
C C40 2 0.4088 0.7078 0.1922 1.0
C C41 2 0.4327 0.2721 0.9451 1.0
C C42 2 0.4337 0.7497 0.1104 1.0
C C43 2 0.4875 0.8309 0.9610 1.0
S S44 2 0.3879 0.1206 0.5030 1.0
Br Br45 2 0.3842 0.6392 0.5428 1.0
N N46 2 0.2137 0.9696 0.5584 1.0
N N47 2 0.3995 0.1301 0.6919 1.0
N N48 2 0.4870 0.7659 0.2841 1.0
Cl Cl49 2 0.0043 0.9916 0.8947 0.628
Cl Cl50 2 0.1370 0.0189 0.8659 0.372
Cl Cl51 2 0.1412 0.7920 0.7276 0.372
Cl Cl52 2 0.1775 0.8506 0.7476 0.628
Cl Cl53 2 0.1788 0.1888 0.2910 0.628
Cl Cl54 2 0.1856 0.1392 0.2352 0.372
O O55 2 0.0058 0.8291 0.2407 1.0
O O56 2 0.1491 0.3267 0.7513 1.0
]
|
[0.273,0.294,0.209,0.218,0.218,0.312,0.219,0.577,0.278,0.484,0.304,0.33,0.354,0.241,0.385,0.247,0.531,0.306,0.275,0.321,1.0,0.953,0.555,0.435,0.394,0.363,0.363,0.273,0.255,0.224,0.22,0.2,0.186,0.178,0.174,0.163,0.16,0.143,0.142,0.139]
|
COD
|
2232281
|
C15H14Cl2N2OS
|
data_[H112C120S8N16Cl16O8]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [28.5303]
_cell_length_b [7.4915]
_cell_length_c [15.4789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C15SN2Cl2O]
_chemical_formula_sum '[H112 C120 S8 N16 Cl16 O8]'
_cell_volume [2963.1740]
_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 0.0114 0.3973 0.6450 1.0
H H1 8 0.0153 0.1566 0.9606 1.0
H H2 8 0.0227 0.2204 0.7093 1.0
H H3 8 0.0257 0.3733 0.4859 1.0
H H4 8 0.0392 0.0556 0.5988 1.0
H H5 8 0.0398 0.1798 0.4597 1.0
H H6 8 0.0958 0.4627 0.1359 1.0
H H7 8 0.1165 0.3607 0.5320 1.0
H H8 8 0.1221 0.1867 0.5961 1.0
H H9 8 0.1361 0.1203 0.1862 1.0
H H10 8 0.1460 0.1226 0.4567 1.0
H H11 8 0.1498 0.4360 0.6991 1.0
H H12 8 0.2028 0.3779 0.1235 1.0
H H13 8 0.2312 0.0150 0.5178 1.0
C C14 8 0.0229 0.1743 0.5775 1.0
C C15 8 0.0331 0.2878 0.6655 1.0
C C16 8 0.0448 0.2610 0.5136 1.0
C C17 8 0.1028 0.3003 0.5730 1.0
C C18 8 0.1118 0.4188 0.6591 1.0
C C19 8 0.1122 0.3393 0.8135 1.0
C C20 8 0.1245 0.2918 0.9640 1.0
C C21 8 0.1334 0.1295 0.3160 1.0
C C22 8 0.1552 0.0964 0.2533 1.0
C C23 8 0.1613 0.0990 0.4145 1.0
C C24 8 0.1761 0.3794 0.9836 1.0
C C25 8 0.2056 0.0276 0.2912 1.0
C C26 8 0.2119 0.0335 0.4502 1.0
C C27 8 0.2124 0.4126 0.0746 1.0
C C28 8 0.2359 0.0068 0.8904 1.0
S S29 8 0.1770 0.4268 0.8742 1.0
N N30 8 0.0887 0.3378 0.7178 1.0
N N31 8 0.0908 0.2785 0.8676 1.0
Cl Cl32 8 0.0699 0.2103 0.2704 1.0
Cl Cl33 8 0.2307 0.0192 0.7098 1.0
O O34 8 0.1147 0.2396 0.0293 1.0
]
|
[0.353,0.545,0.196,0.586,0.859,0.633,0.268,0.907,0.882,0.603,0.595,0.425,0.379,0.293,0.565,0.546,0.772,0.916,0.928,0.401,1.0,0.715,0.467,0.342,0.301,0.289,0.285,0.267,0.265,0.171,0.167,0.164,0.164,0.159,0.151,0.144,0.139,0.137,0.129,0.126]
|
COD
|
2206343
|
C37H42N2O6Sn
|
data_[Sn4H168C148N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9262]
_cell_length_b [22.5490]
_cell_length_c [17.7678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH42C37(NO3)2]
_chemical_formula_sum '[Sn4 H168 C148 N8 O24]'
_cell_volume [3534.2203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.4562 0.1359 0.7088 1.0
H H1 4 0.0023 0.5563 0.7063 1.0
H H2 4 0.0034 0.2181 0.5780 1.0
H H3 4 0.0053 0.5692 0.5266 1.0
H H4 4 0.0057 0.0949 0.1996 1.0
H H5 4 0.0369 0.2402 0.7096 1.0
H H6 4 0.0426 0.0376 0.6814 1.0
H H7 4 0.0606 0.1876 0.9044 1.0
H H8 4 0.0818 0.0014 0.5778 1.0
H H9 4 0.0833 0.7489 0.0606 1.0
H H10 4 0.0905 0.1537 0.4184 1.0
H H11 4 0.1011 0.0686 0.3491 1.0
H H12 4 0.1189 0.1995 0.2472 1.0
H H13 4 0.1443 0.0663 0.5885 1.0
H H14 4 0.1632 0.2435 0.8040 1.0
H H15 4 0.1787 0.1585 0.6790 1.0
H H16 4 0.1795 0.6396 0.8333 1.0
H H17 4 0.1894 0.0557 0.9271 1.0
H H18 4 0.1961 0.0186 0.5431 1.0
H H19 4 0.2436 0.5806 0.1637 1.0
H H20 4 0.2456 0.6042 0.9187 1.0
H H21 4 0.2680 0.7344 0.9148 1.0
H H22 4 0.2802 0.1620 0.7767 1.0
H H23 4 0.2856 0.1539 0.0069 1.0
H H24 4 0.2940 0.5875 0.8489 1.0
H H25 4 0.3081 0.1945 0.5219 1.0
H H26 4 0.3295 0.7007 0.7963 1.0
H H27 4 0.3297 0.0256 0.3843 1.0
H H28 4 0.3342 0.6987 0.9999 1.0
H H29 4 0.3598 0.5675 0.1288 1.0
H H30 4 0.3689 0.6368 0.5142 1.0
H H31 4 0.3701 0.1812 0.1458 1.0
H H32 4 0.3857 0.1858 0.2820 1.0
H H33 4 0.4147 0.5695 0.2267 1.0
H H34 4 0.4300 0.0327 0.9508 1.0
H H35 4 0.4318 0.2438 0.3366 1.0
H H36 4 0.4383 0.7423 0.9813 1.0
H H37 4 0.4496 0.0377 0.6297 1.0
H H38 4 0.4516 0.5654 0.0129 1.0
H H39 4 0.4697 0.5239 0.7735 1.0
H H40 4 0.4770 0.2355 0.2635 1.0
H H41 4 0.4773 0.0090 0.8376 1.0
H H42 4 0.4844 0.7266 0.8629 1.0
C C43 4 0.0094 0.2374 0.9811 1.0
C C44 4 0.0201 0.0790 0.0918 1.0
C C45 4 0.0460 0.5969 0.3592 1.0
C C46 4 0.0531 0.5822 0.4952 1.0
C C47 4 0.0615 0.2444 0.5647 1.0
C C48 4 0.0945 0.1995 0.9603 1.0
C C49 4 0.0957 0.0477 0.8030 1.0
C C50 4 0.1229 0.0359 0.7359 1.0
C C51 4 0.1315 0.2417 0.2477 1.0
C C52 4 0.1685 0.0252 0.5876 1.0
C C53 4 0.1834 0.1358 0.4325 1.0
C C54 4 0.1894 0.0852 0.3911 1.0
C C55 4 0.1916 0.6180 0.4006 1.0
C C56 4 0.1976 0.2355 0.1282 1.0
C C57 4 0.1985 0.6049 0.5352 1.0
C C58 4 0.2086 0.0468 0.8818 1.0
C C59 4 0.2275 0.1795 0.0212 1.0
C C60 4 0.2527 0.2432 0.7192 1.0
C C61 4 0.2652 0.0215 0.7459 1.0
C C62 4 0.2674 0.6196 0.8751 1.0
C C63 4 0.2702 0.6224 0.4879 1.0
C C64 4 0.2719 0.1751 0.7228 1.0
C C65 4 0.2750 0.6110 0.6301 1.0
C C66 4 0.2789 0.1964 0.1046 1.0
C C67 4 0.3009 0.0083 0.6725 1.0
C C68 4 0.3143 0.1601 0.4947 1.0
C C69 4 0.3250 0.0598 0.4122 1.0
C C70 4 0.3328 0.5587 0.1730 1.0
C C71 4 0.3513 0.0331 0.8959 1.0
C C72 4 0.3561 0.7146 0.9566 1.0
C C73 4 0.3798 0.0195 0.8275 1.0
C C74 4 0.4004 0.2278 0.2810 1.0
C C75 4 0.4009 0.6636 0.9143 1.0
C C76 4 0.4274 0.6902 0.8423 1.0
C C77 4 0.4419 0.0428 0.6818 1.0
C C78 4 0.4554 0.1347 0.5181 1.0
C C79 4 0.4564 0.0838 0.4742 1.0
N N80 4 0.1767 0.0565 0.1340 1.0
N N81 4 0.2657 0.6369 0.3494 1.0
O O82 4 0.1868 0.6464 0.2750 1.0
O O83 4 0.2153 0.5916 0.6712 1.0
O O84 4 0.2321 0.0379 0.0905 1.0
O O85 4 0.2427 0.0583 0.2107 1.0
O O86 4 0.4014 0.6427 0.3849 1.0
O O87 4 0.4051 0.6374 0.6611 1.0
]
|
[0.403,0.168,0.218,0.339,0.322,0.109,0.419,0.467,0.25,0.263,0.343,0.107,0.383,0.446,0.141,0.109,0.228,0.165,0.542,0.453,1.0,0.81,0.743,0.578,0.414,0.394,0.378,0.373,0.356,0.354,0.346,0.333,0.329,0.308,0.306,0.303,0.289,0.288,0.282,0.276]
|
COD
|
2216027
|
C20H21Cl2NO
|
data_[H84C80N4Cl8O4]
loop_
_atom_type_symbol
_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 [17.3013]
_cell_length_b [8.3742]
_cell_length_c [12.3687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C20NCl2O]
_chemical_formula_sum '[H84 C80 N4 Cl8 O4]'
_cell_volume [1771.6641]
_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 0.0110 0.0442 0.6767 1.0
H H1 4 0.0334 0.2235 0.5216 1.0
H H2 4 0.0903 0.6282 0.4521 1.0
H H3 4 0.0954 0.5437 0.7290 1.0
H H4 4 0.1020 0.5951 0.9887 1.0
H H5 4 0.1381 0.2089 0.4236 1.0
H H6 4 0.1563 0.0260 0.0820 1.0
H H7 4 0.1574 0.6285 0.1023 1.0
H H8 4 0.2128 0.5134 0.4331 1.0
H H9 4 0.2694 0.6947 0.2840 1.0
H H10 4 0.2899 0.2152 0.9217 1.0
H H11 4 0.2999 0.7400 0.5786 1.0
H H12 4 0.3081 0.5070 0.7141 1.0
H H13 4 0.3169 0.5358 0.3234 1.0
H H14 4 0.3505 0.6593 0.9212 1.0
H H15 4 0.3601 0.6805 0.2728 1.0
H H16 4 0.3837 0.0967 0.4953 1.0
H H17 4 0.3988 0.1820 0.2887 1.0
H H18 4 0.4186 0.5422 0.4903 1.0
H H19 4 0.4310 0.6999 0.5640 1.0
H H20 4 0.4622 0.6937 0.4486 1.0
C C21 4 0.0149 0.0944 0.7462 1.0
C C22 4 0.0282 0.2318 0.9503 1.0
C C23 4 0.0423 0.6610 0.5933 1.0
C C24 4 0.0478 0.5924 0.6971 1.0
C C25 4 0.0832 0.1694 0.7903 1.0
C C26 4 0.0909 0.2394 0.8932 1.0
C C27 4 0.1093 0.6637 0.5287 1.0
C C28 4 0.1427 0.6673 0.0264 1.0
C C29 4 0.2135 0.6618 0.9686 1.0
C C30 4 0.2361 0.5473 0.5085 1.0
C C31 4 0.2759 0.7129 0.5021 1.0
C C32 4 0.2922 0.0795 0.0581 1.0
C C33 4 0.3136 0.2058 0.9959 1.0
C C34 4 0.3201 0.6523 0.3178 1.0
C C35 4 0.3239 0.0747 0.1688 1.0
C C36 4 0.3421 0.7241 0.4325 1.0
C C37 4 0.3687 0.1809 0.5393 1.0
C C38 4 0.3778 0.1868 0.2133 1.0
C C39 4 0.4012 0.1945 0.6487 1.0
C C40 4 0.4205 0.6592 0.4889 1.0
N N41 4 0.1736 0.5611 0.5762 1.0
Cl Cl42 4 0.1620 0.1781 0.7174 1.0
Cl Cl43 4 0.4743 0.0617 0.7023 1.0
O O44 4 0.2197 0.5598 0.9002 1.0
]
|
[0.231,0.401,0.369,0.28,0.942,0.233,0.505,0.412,0.179,0.756,0.509,0.375,0.941,0.669,0.372,0.538,0.256,0.524,0.161,0.799,1.0,0.96,0.728,0.676,0.665,0.609,0.581,0.537,0.5,0.493,0.491,0.425,0.406,0.391,0.376,0.331,0.326,0.319,0.318,0.309]
|
COD
|
2017311
|
C16H36CdN2O16P4
|
data_[Cd2P8H72C32N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4321]
_cell_length_b [9.4632]
_cell_length_c [9.9958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdP4H36C16(NO8)2]
_chemical_formula_sum '[Cd2 P8 H72 C32 N4 O32]'
_cell_volume [1385.0159]
_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 0.5000 0.0000 0.0000 1.0
P P1 4 0.2867 0.1233 0.7885 1.0
P P2 4 0.4523 0.7258 0.1982 1.0
H H3 4 0.0106 0.7410 0.2143 1.0
H H4 4 0.0570 0.6101 0.5616 1.0
H H5 4 0.0656 0.6166 0.1759 1.0
H H6 4 0.1143 0.7343 0.5291 1.0
H H7 4 0.1441 0.0447 0.5304 1.0
H H8 4 0.1545 0.6097 0.7984 1.0
H H9 4 0.1623 0.2066 0.7553 1.0
H H10 4 0.1900 0.0459 0.1386 1.0
H H11 4 0.2139 0.7274 0.7590 1.0
H H12 4 0.2510 0.5715 0.6032 1.0
H H13 4 0.2750 0.2264 0.1034 1.0
H H14 4 0.2880 0.0657 0.3652 1.0
H H15 4 0.3360 0.6153 0.1434 1.0
H H16 4 0.3449 0.5649 0.8440 1.0
H H17 4 0.3701 0.2000 0.6488 1.0
H H18 4 0.3830 0.0669 0.1754 1.0
H H19 4 0.4539 0.1803 0.4383 1.0
H H20 4 0.4865 0.0377 0.3910 1.0
C C21 4 0.0311 0.7018 0.1398 1.0
C C22 4 0.0510 0.1639 0.4840 1.0
C C23 4 0.0928 0.6931 0.6017 1.0
C C24 4 0.1750 0.6464 0.7229 1.0
C C25 4 0.2295 0.5338 0.6772 1.0
C C26 4 0.3099 0.0162 0.2971 1.0
C C27 4 0.3269 0.2494 0.6845 1.0
C C28 4 0.4626 0.1307 0.3586 1.0
N N29 4 0.3714 0.1136 0.2475 1.0
O O30 4 0.0707 0.2277 0.5944 1.0
O O31 4 0.0987 0.0562 0.4614 1.0
O O32 4 0.2057 0.1954 0.8272 1.0
O O33 4 0.2516 0.0061 0.6826 1.0
O O34 4 0.3588 0.0914 0.9253 1.0
O O35 4 0.3595 0.6664 0.0982 1.0
O O36 4 0.4588 0.6193 0.6686 1.0
O O37 4 0.4665 0.6894 0.3502 1.0
]
|
[0.426,0.248,0.599,0.318,0.353,0.248,0.175,0.653,0.403,0.301,0.194,0.534,0.331,0.175,0.448,0.787,0.345,0.72,0.514,0.59,1.0,0.906,0.704,0.482,0.441,0.41,0.401,0.394,0.364,0.357,0.343,0.338,0.337,0.326,0.322,0.322,0.321,0.314,0.297,0.296]
|
COD
|
2231487
|
C7H6ClNO2
|
data_[H24C28N4Cl4O8]
loop_
_atom_type_symbol
_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]
_cell_length_a [3.9595]
_cell_length_b [22.6656]
_cell_length_c [8.0285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6C7NClO2]
_chemical_formula_sum '[H24 C28 N4 Cl4 O8]'
_cell_volume [698.3221]
_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 0.0512 0.9246 0.9942 1.0
H H1 2 0.0599 0.1824 0.0431 1.0
H H2 2 0.1630 0.9675 0.4070 1.0
H H3 2 0.2027 0.7359 0.1955 1.0
H H4 2 0.2200 0.1532 0.6940 1.0
H H5 2 0.2252 0.5474 0.7036 1.0
H H6 2 0.2620 0.9232 0.2960 1.0
H H7 2 0.2930 0.3583 0.7970 1.0
H H8 2 0.3350 0.1315 0.4150 1.0
H H9 2 0.3930 0.3126 0.6970 1.0
H H10 2 0.4870 0.8577 0.8933 1.0
H H11 2 0.4918 0.5999 0.9431 1.0
C C12 2 0.0484 0.4808 0.8286 1.0
C C13 2 0.0508 0.7362 0.7767 1.0
C C14 2 0.0515 0.7176 0.9432 1.0
C C15 2 0.0534 0.4604 0.9926 1.0
C C16 2 0.1085 0.1978 0.3699 1.0
C C17 2 0.2106 0.7493 0.0871 1.0
C C18 2 0.2117 0.4928 0.1357 1.0
C C19 2 0.2192 0.5335 0.8119 1.0
C C20 2 0.2193 0.7895 0.7631 1.0
C C21 2 0.3762 0.5464 0.1224 1.0
C C22 2 0.3782 0.5650 0.9563 1.0
C C23 2 0.3803 0.8220 0.9065 1.0
C C24 2 0.3834 0.8016 0.0704 1.0
C C25 2 0.4640 0.0850 0.7309 1.0
N N26 2 0.1098 0.9478 0.3131 1.0
N N27 2 0.4553 0.3342 0.7861 1.0
Cl Cl28 2 0.1905 0.4618 0.3304 1.0
Cl Cl29 2 0.2395 0.8200 0.5680 1.0
O O30 2 0.0913 0.2071 0.5180 1.0
O O31 2 0.2726 0.1523 0.3290 1.0
O O32 2 0.3027 0.1306 0.7718 1.0
O O33 2 0.4834 0.0756 0.5823 1.0
]
|
[0.52,0.646,0.408,0.52,0.648,0.522,0.318,0.261,0.312,0.81,0.81,0.675,0.653,0.518,0.424,0.424,0.339,0.41,0.318,0.751,1.0,0.976,0.94,0.94,0.476,0.465,0.446,0.445,0.386,0.3,0.291,0.237,0.228,0.227,0.22,0.22,0.218,0.212,0.212,0.205]
|
COD
|
2233898
|
C10H13N3O
|
data_[H52C40N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2225]
_cell_length_b [15.3429]
_cell_length_c [11.8897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C10N3O]
_chemical_formula_sum '[H52 C40 N12 O4]'
_cell_volume [1050.3554]
_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 0.0129 0.5097 0.1057 1.0
H H1 4 0.0181 0.5148 0.7733 1.0
H H2 4 0.0301 0.2457 0.9900 1.0
H H3 4 0.0816 0.5260 0.4088 1.0
H H4 4 0.1001 0.0765 0.3333 1.0
H H5 4 0.1074 0.7479 0.3550 1.0
H H6 4 0.1154 0.1933 0.8296 1.0
H H7 4 0.3182 0.6364 0.1252 1.0
H H8 4 0.3798 0.6402 0.7913 1.0
H H9 4 0.3905 0.1989 0.5230 1.0
H H10 4 0.4265 0.5426 0.1457 1.0
H H11 4 0.4583 0.1166 0.2596 1.0
H H12 4 0.4585 0.1299 0.9605 1.0
C C13 4 0.0151 0.5317 0.1817 1.0
C C14 4 0.0386 0.2295 0.6575 1.0
C C15 4 0.1202 0.2309 0.5654 1.0
C C16 4 0.1727 0.1946 0.7679 1.0
C C17 4 0.2496 0.5686 0.2536 1.0
C C18 4 0.2810 0.5828 0.5534 1.0
C C19 4 0.3356 0.1978 0.5857 1.0
C C20 4 0.3922 0.1612 0.7897 1.0
C C21 4 0.3971 0.5932 0.1851 1.0
C C22 4 0.4742 0.1625 0.6968 1.0
N N23 4 0.2035 0.5594 0.4350 1.0
N N24 4 0.3342 0.5814 0.3676 1.0
N N25 4 0.4825 0.6293 0.5932 1.0
O O26 4 0.1731 0.5641 0.6178 1.0
]
|
[0.336,0.367,0.42,0.231,0.299,0.11,0.46,0.509,0.183,0.355,0.425,0.552,0.128,0.811,0.336,0.461,0.299,0.418,0.205,0.267,1.0,0.671,0.48,0.314,0.265,0.227,0.21,0.191,0.183,0.153,0.145,0.11,0.106,0.104,0.103,0.099,0.089,0.082,0.082,0.081]
|
COD
|
2204371
|
C21H16O3
|
data_[H32C42O6]
loop_
_atom_type_symbol
_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 [9.2068]
_cell_length_b [9.7961]
_cell_length_c [10.1375]
_cell_angle_alpha [94.7320]
_cell_angle_beta [112.5700]
_cell_angle_gamma [102.1940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16(C7O)3]
_chemical_formula_sum '[H32 C42 O6]'
_cell_volume [811.5705]
_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 0.0291 0.9033 0.8977 1.0
H H1 2 0.0914 0.6777 0.0208 0.5
H H2 2 0.1038 0.7364 0.1038 0.5
H H3 2 0.1170 0.5906 0.0277 0.5
H H4 2 0.1240 0.7529 0.6402 1.0
H H5 2 0.1417 0.7079 0.1939 0.5
H H6 2 0.1550 0.5621 0.1178 0.5
H H7 2 0.1618 0.7039 0.4264 1.0
H H8 2 0.1674 0.6208 0.2009 0.5
H H9 2 0.1804 0.6057 0.8185 1.0
H H10 2 0.2060 0.2527 0.1048 1.0
H H11 2 0.2499 0.9962 0.4815 1.0
H H12 2 0.2621 0.5084 0.3947 1.0
H H13 2 0.3116 0.9375 0.1332 1.0
H H14 2 0.3149 0.3612 0.5682 1.0
H H15 2 0.4174 0.9529 0.8329 1.0
H H16 2 0.4200 0.5547 0.1569 1.0
H H17 2 0.4580 0.2792 0.2946 1.0
H H18 2 0.4850 0.1521 0.4871 1.0
C C19 2 0.0542 0.0651 0.7021 1.0
C C20 2 0.0772 0.1093 0.1828 1.0
C C21 2 0.0897 0.0327 0.2936 1.0
C C22 2 0.1662 0.6745 0.6267 1.0
C C23 2 0.1672 0.6648 0.1163 1.0
C C24 2 0.1887 0.6445 0.5031 1.0
C C25 2 0.1981 0.5885 0.7302 1.0
C C26 2 0.2146 0.2004 0.1838 1.0
C C27 2 0.2413 0.0490 0.4060 1.0
C C28 2 0.2458 0.5296 0.4820 1.0
C C29 2 0.2547 0.4714 0.7094 1.0
C C30 2 0.2773 0.3741 0.8165 1.0
C C31 2 0.2793 0.4433 0.5849 1.0
C C32 2 0.3392 0.7354 0.1414 1.0
C C33 2 0.3452 0.1363 0.8225 1.0
C C34 2 0.3636 0.2161 0.2961 1.0
C C35 2 0.3773 0.1411 0.4072 1.0
C C36 2 0.3886 0.8794 0.1447 1.0
C C37 2 0.3886 0.2808 0.8233 1.0
C C38 2 0.4529 0.6577 0.1598 1.0
C C39 2 0.4547 0.0560 0.8361 1.0
O O40 2 0.0516 0.1372 0.6119 1.0
O O41 2 0.1934 0.0626 0.8146 1.0
O O42 2 0.2105 0.3720 0.8992 1.0
]
|
[0.227,0.221,0.294,0.212,0.287,0.323,0.241,0.241,0.384,0.321,0.214,0.294,0.501,0.352,0.309,0.48,0.441,0.361,0.416,0.232,1.0,0.79,0.695,0.479,0.452,0.36,0.345,0.325,0.281,0.259,0.246,0.234,0.233,0.22,0.21,0.201,0.181,0.177,0.166,0.162]
|
COD
|
2236319
|
C21H34F7N2NiO2P3
|
data_[Ni4P12H136C84N8O8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0380]
_cell_length_b [20.1878]
_cell_length_c [17.2771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP3H34C21N2O2F7]
_chemical_formula_sum '[Ni4 P12 H136 C84 N8 O8 F28]'
_cell_volume [2912.7385]
_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 0.0407 0.1279 0.7117 1.0
P P1 4 0.1421 0.6893 0.8790 1.0
P P2 4 0.1760 0.0438 0.7822 1.0
P P3 4 0.3111 0.1347 0.1087 1.0
H H4 4 0.0116 0.7249 0.4161 1.0
H H5 4 0.0220 0.5287 0.5742 1.0
H H6 4 0.0290 0.2255 0.4709 1.0
H H7 4 0.0488 0.5808 0.6456 1.0
H H8 4 0.0730 0.6643 0.0233 1.0
H H9 4 0.0802 0.5054 0.6677 1.0
H H10 4 0.0867 0.7235 0.2392 1.0
H H11 4 0.0912 0.1794 0.5499 1.0
H H12 4 0.0930 0.1017 0.3813 1.0
H H13 4 0.1352 0.6777 0.3183 1.0
H H14 4 0.1640 0.1800 0.8992 1.0
H H15 4 0.1669 0.5740 0.3813 1.0
H H16 4 0.1942 0.6946 0.5487 1.0
H H17 4 0.2150 0.5450 0.4719 1.0
H H18 4 0.2230 0.0619 0.9214 1.0
H H19 4 0.2434 0.6810 0.2659 1.0
H H20 4 0.2447 0.2498 0.2142 1.0
H H21 4 0.2569 0.6717 0.7470 1.0
H H22 4 0.2808 0.6949 0.4855 1.0
H H23 4 0.3063 0.7463 0.0485 1.0
H H24 4 0.3329 0.5023 0.1767 1.0
H H25 4 0.3347 0.2218 0.4488 1.0
H H26 4 0.3368 0.5425 0.4273 1.0
H H27 4 0.3571 0.0747 0.6823 1.0
H H28 4 0.3574 0.7441 0.3888 1.0
H H29 4 0.3818 0.1779 0.3275 1.0
H H30 4 0.3962 0.5340 0.0303 1.0
H H31 4 0.4012 0.5783 0.6417 1.0
H H32 4 0.4038 0.6577 0.8304 1.0
H H33 4 0.4089 0.7171 0.7730 1.0
H H34 4 0.4190 0.5099 0.3211 1.0
H H35 4 0.4561 0.1288 0.8287 1.0
H H36 4 0.4831 0.0832 0.9064 1.0
H H37 4 0.4942 0.5275 0.7828 1.0
C C38 4 0.0023 0.6988 0.9920 1.0
C C39 4 0.0139 0.5365 0.6272 1.0
C C40 4 0.0398 0.0066 0.3426 1.0
C C41 4 0.0819 0.5599 0.8580 1.0
C C42 4 0.0877 0.7417 0.9498 1.0
C C43 4 0.1236 0.0577 0.3935 1.0
C C44 4 0.1595 0.0281 0.8819 1.0
C C45 4 0.1750 0.7060 0.2859 1.0
C C46 4 0.2009 0.2065 0.8663 1.0
C C47 4 0.2183 0.5720 0.9286 1.0
C C48 4 0.2258 0.5397 0.4191 1.0
C C49 4 0.2305 0.7220 0.5141 1.0
C C50 4 0.2543 0.0402 0.4630 1.0
C C51 4 0.2697 0.7371 0.8406 1.0
C C52 4 0.2959 0.2389 0.3947 1.0
C C53 4 0.3063 0.5239 0.9828 1.0
C C54 4 0.3217 0.2151 0.3283 1.0
C C55 4 0.3415 0.6917 0.7934 1.0
C C56 4 0.3830 0.0335 0.7952 1.0
C C57 4 0.3959 0.0334 0.7100 1.0
C C58 4 0.4901 0.0857 0.8524 1.0
N N59 4 0.1681 0.1961 0.7850 1.0
N N60 4 0.2448 0.2450 0.7636 1.0
O O61 4 0.0931 0.5223 0.2279 1.0
O O62 4 0.2679 0.6375 0.9452 1.0
F F63 4 0.1571 0.1431 0.0244 1.0
F F64 4 0.1979 0.1312 0.1597 1.0
F F65 4 0.3035 0.0575 0.0964 1.0
F F66 4 0.3178 0.2139 0.1204 1.0
F F67 4 0.3387 0.0891 0.5149 1.0
F F68 4 0.4206 0.1410 0.0563 1.0
F F69 4 0.4631 0.1288 0.1924 1.0
]
|
[0.166,0.177,0.221,0.362,0.295,0.115,0.492,0.223,0.12,0.424,0.365,0.786,0.479,0.296,0.326,0.258,0.12,0.424,0.243,0.509,1.0,0.892,0.843,0.697,0.496,0.477,0.469,0.456,0.425,0.423,0.391,0.378,0.357,0.347,0.338,0.327,0.317,0.298,0.291,0.285]
|
COD
|
2213534
|
C20H17NO
|
data_[H68C80N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4246]
_cell_length_b [11.6657]
_cell_length_c [10.7149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C20NO]
_chemical_formula_sum '[H68 C80 N4 O4]'
_cell_volume [1545.3780]
_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 0.0384 0.0813 0.4552 1.0
H H1 4 0.0629 0.1111 0.0355 1.0
H H2 4 0.0762 0.6710 0.8637 1.0
H H3 4 0.0910 0.1449 0.7474 1.0
H H4 4 0.1048 0.5722 0.6041 1.0
H H5 4 0.1273 0.5557 0.1572 1.0
H H6 4 0.1862 0.6802 0.3142 1.0
H H7 4 0.2247 0.0529 0.3165 1.0
H H8 4 0.2756 0.6440 0.5954 1.0
H H9 4 0.2918 0.2003 0.6528 1.0
H H10 4 0.3274 0.6023 0.8832 1.0
H H11 4 0.3663 0.1514 0.9494 1.0
H H12 4 0.3945 0.0436 0.7192 1.0
H H13 4 0.4062 0.5318 0.5208 1.0
H H14 4 0.4262 0.6591 0.2863 1.0
H H15 4 0.4676 0.0995 0.2481 1.0
H H16 4 0.4790 0.2331 0.2570 1.0
C C17 4 0.0158 0.1319 0.3908 1.0
C C18 4 0.0471 0.2054 0.7676 1.0
C C19 4 0.0531 0.7210 0.7989 1.0
C C20 4 0.0820 0.2210 0.3635 1.0
C C21 4 0.0837 0.6168 0.1763 1.0
C C22 4 0.1185 0.6901 0.2700 1.0
C C23 4 0.1323 0.0825 0.0311 1.0
C C24 4 0.1576 0.5271 0.5726 1.0
C C25 4 0.2095 0.1497 0.9832 1.0
C C26 4 0.2470 0.1435 0.4777 1.0
C C27 4 0.2587 0.0514 0.3978 1.0
C C28 4 0.2592 0.5698 0.5680 1.0
C C29 4 0.2987 0.1393 0.5983 1.0
C C30 4 0.3128 0.1067 0.9801 1.0
C C31 4 0.3201 0.5417 0.9381 1.0
C C32 4 0.3365 0.5031 0.5229 1.0
C C33 4 0.3602 0.0451 0.6380 1.0
C C34 4 0.3716 0.5473 0.0587 1.0
C C35 4 0.4357 0.6509 0.0989 1.0
C C36 4 0.4830 0.6616 0.2318 1.0
N N37 4 0.1834 0.2384 0.4355 1.0
O O38 4 0.4488 0.7273 0.0246 1.0
]
|
[0.232,0.33,0.251,0.294,0.352,0.254,0.192,0.247,0.244,0.291,0.18,0.45,0.195,0.232,0.327,0.256,0.316,0.33,0.336,0.54,1.0,0.295,0.28,0.261,0.214,0.196,0.187,0.186,0.184,0.177,0.162,0.159,0.156,0.154,0.138,0.111,0.111,0.1,0.098,0.098]
|
COD
|
3000396
|
C5H15Cl3N2O2Pt
|
data_[H120.0Pt8C40N16Cl24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.4485]
_cell_length_b [13.0070]
_cell_length_c [11.9676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15PtC5N2Cl3O2]
_chemical_formula_sum '[H120.0 Pt8 C40 N16 Cl24 O16]'
_cell_volume [2574.5458]
_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 0.0505 0.6617 0.7355 1.0
H H1 4 0.0611 0.2475 0.8513 1.0
H H2 4 0.0814 0.0793 0.1099 1.0
H H3 4 0.0926 0.0192 0.2142 1.0
H H4 4 0.1107 0.1187 0.5890 1.0
H H5 4 0.1137 0.1567 0.7032 1.0
H H6 4 0.1261 0.1215 0.2239 1.0
H H7 4 0.1452 0.0559 0.6919 1.0
H H8 4 0.1644 0.6426 0.3012 1.0
H H9 4 0.1953 0.5837 0.6506 0.707
H H10 4 0.2044 0.5924 0.6375 0.293
H H11 4 0.2060 0.7079 0.5943 0.293
H H12 4 0.2148 0.7198 0.1170 0.707
H H13 4 0.2170 0.5736 0.8696 0.293
H H14 4 0.2347 0.5407 0.7795 0.707
H H15 4 0.2395 0.2451 0.3556 1.0
H H16 4 0.2625 0.6569 0.2295 0.707
H H17 4 0.2680 0.6823 0.9505 0.707
H H18 4 0.2800 0.6716 0.3656 0.293
H H19 4 0.2854 0.6474 0.9425 0.293
H H20 4 0.2879 0.6702 0.2388 0.293
H H21 4 0.2887 0.6480 0.6544 0.293
H H22 4 0.2893 0.5853 0.7091 0.707
H H23 4 0.3017 0.5717 0.8510 0.293
H H24 4 0.3029 0.7182 0.4107 0.707
H H25 4 0.3068 0.7418 0.1814 0.707
H H26 4 0.3170 0.1383 0.3214 1.0
H H27 4 0.3416 0.6744 0.9024 0.707
H H28 4 0.3472 0.7369 0.3382 0.293
H H29 4 0.3839 0.2125 0.6555 1.0
H H30 4 0.4002 0.0296 0.1022 0.55
H H31 4 0.4080 0.6310 0.1597 0.45
H H32 4 0.4166 0.5109 0.6625 0.45
H H33 4 0.4207 0.5923 0.1489 0.55
H H34 4 0.4303 0.5195 0.7287 0.55
H H35 4 0.4306 0.1735 0.0608 0.45
H H36 4 0.4473 0.6619 0.3531 0.55
H H37 4 0.4618 0.7417 0.1661 0.45
H H38 4 0.4623 0.6865 0.1097 0.55
H H39 4 0.4648 0.5132 0.7977 0.45
H H40 4 0.4651 0.2016 0.0834 0.55
H H41 4 0.4733 0.6420 0.0802 0.45
H H42 4 0.4773 0.7377 0.8093 0.55
H H43 4 0.4808 0.6309 0.3976 0.45
H H44 4 0.4885 0.5738 0.0911 0.55
H H45 4 0.4887 0.0134 0.7950 0.45
H H46 4 0.4909 0.5036 0.6573 0.55
H H47 4 0.4976 0.7445 0.3690 0.45
Pt Pt48 4 0.0211 0.6382 0.3019 1.0
Pt Pt49 4 0.2505 0.1816 0.6836 1.0
C C50 4 0.1493 0.7197 0.7714 1.0
C C51 4 0.2332 0.6575 0.6538 0.293
C C52 4 0.2339 0.6967 0.7710 1.0
C C53 4 0.2385 0.5921 0.7236 0.707
C C54 4 0.2565 0.7230 0.1923 0.707
C C55 4 0.2620 0.6148 0.8675 0.293
C C56 4 0.2920 0.7098 0.8952 0.707
C C57 4 0.2927 0.7121 0.3070 0.293
C C58 4 0.3917 0.1748 0.2471 1.0
C C59 4 0.4449 0.0243 0.1740 0.55
C C60 4 0.4614 0.6630 0.1562 0.45
C C61 4 0.4646 0.0121 0.2220 0.45
C C62 4 0.4698 0.1296 0.2353 1.0
C C63 4 0.4705 0.6180 0.1423 0.55
C C64 4 0.4818 0.1756 0.1224 0.45
C C65 4 0.4931 0.6953 0.3419 0.55
N N66 4 0.0847 0.0821 0.1852 1.0
N N67 4 0.1275 0.6886 0.2901 1.0
N N68 4 0.1395 0.1196 0.6644 1.0
N N69 4 0.3581 0.2438 0.6943 1.0
Cl Cl70 4 0.0066 0.0530 0.3759 1.0
Cl Cl71 4 0.0402 0.7301 0.4728 1.0
Cl Cl72 4 0.0890 0.0024 0.9026 1.0
Cl Cl73 4 0.1901 0.2067 0.0314 1.0
Cl Cl74 4 0.2706 0.0639 0.5525 1.0
Cl Cl75 4 0.3078 0.0728 0.8394 1.0
O O76 4 0.0373 0.2336 0.7841 1.0
O O77 4 0.0981 0.6444 0.7505 1.0
O O78 4 0.2319 0.2115 0.2957 1.0
O O79 4 0.3606 0.1223 0.3136 1.0
]
|
[0.35,0.332,0.252,0.369,0.25,0.698,0.522,0.541,0.6,0.375,0.597,0.366,0.453,0.895,0.308,0.656,0.351,0.568,0.455,0.731,1.0,0.866,0.861,0.801,0.782,0.731,0.701,0.672,0.67,0.663,0.651,0.628,0.626,0.62,0.615,0.606,0.596,0.588,0.587,0.573]
|
COD
|
2235641
|
C14H11ClN2O2
|
data_[H176C224N32Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.8864]
_cell_length_b [13.6276]
_cell_length_c [31.0273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C14N2ClO2]
_chemical_formula_sum '[H176 C224 N32 Cl16 O32]'
_cell_volume [5025.8984]
_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 0.0053 0.2030 0.0664 1.0
H H1 8 0.0061 0.0880 0.0768 1.0
H H2 8 0.0087 0.6048 0.9314 1.0
H H3 8 0.0387 0.0267 0.6936 1.0
H H4 8 0.0689 0.1630 0.1084 1.0
H H5 8 0.0796 0.1542 0.2099 1.0
H H6 8 0.0871 0.7284 0.7716 1.0
H H7 8 0.0929 0.6574 0.1372 1.0
H H8 8 0.0949 0.7466 0.1037 1.0
H H9 8 0.0990 0.0017 0.7864 1.0
H H10 8 0.1128 0.6366 0.0870 1.0
H H11 8 0.1134 0.1303 0.2835 1.0
H H12 8 0.1169 0.1160 0.7767 1.0
H H13 8 0.1221 0.7060 0.6979 1.0
H H14 8 0.1531 0.1003 0.0163 1.0
H H15 8 0.1856 0.1008 0.5574 1.0
H H16 8 0.1928 0.5582 0.6136 1.0
H H17 8 0.2022 0.0369 0.7571 1.0
H H18 8 0.2114 0.2355 0.1673 1.0
H H19 8 0.2231 0.5573 0.0091 1.0
H H20 8 0.2330 0.0215 0.6815 1.0
H H21 8 0.2447 0.6730 0.0058 1.0
C C22 8 0.0027 0.5655 0.8681 1.0
C C23 8 0.0037 0.1538 0.0895 1.0
C C24 8 0.0404 0.0879 0.5915 1.0
C C25 8 0.0502 0.1678 0.3984 1.0
C C26 8 0.0684 0.0412 0.6659 1.0
C C27 8 0.0731 0.6780 0.1079 1.0
C C28 8 0.0854 0.0882 0.8858 1.0
C C29 8 0.0997 0.0971 0.9331 1.0
C C30 8 0.1023 0.6653 0.3848 1.0
C C31 8 0.1054 0.1500 0.4357 1.0
C C32 8 0.1473 0.1778 0.2225 1.0
C C33 8 0.1546 0.7476 0.2591 1.0
C C34 8 0.1551 0.0534 0.7820 1.0
C C35 8 0.1558 0.0853 0.5850 1.0
C C36 8 0.1670 0.1636 0.2661 1.0
C C37 8 0.1757 0.7391 0.7154 1.0
C C38 8 0.1838 0.0385 0.6585 1.0
C C39 8 0.1923 0.0779 0.8643 1.0
C C40 8 0.2004 0.0979 0.9534 1.0
C C41 8 0.2095 0.5798 0.8875 1.0
C C42 8 0.2159 0.6626 0.3997 1.0
C C43 8 0.2212 0.1755 0.3629 1.0
C C44 8 0.2234 0.1080 0.0001 1.0
C C45 8 0.2255 0.2261 0.1972 1.0
C C46 8 0.2268 0.0620 0.8210 1.0
C C47 8 0.2283 0.0603 0.6183 1.0
C C48 8 0.2295 0.1478 0.4409 1.0
C C49 8 0.2335 0.6989 0.2840 1.0
N N50 8 0.0985 0.6788 0.3425 1.0
N N51 8 0.1216 0.5669 0.8605 1.0
N N52 8 0.1622 0.5555 0.8189 1.0
N N53 8 0.2098 0.6847 0.3289 1.0
Cl Cl54 8 0.0222 0.6081 0.5369 1.0
Cl Cl55 8 0.0290 0.1303 0.4821 1.0
O O56 8 0.0069 0.5898 0.6322 1.0
O O57 8 0.1083 0.1808 0.3601 1.0
O O58 8 0.1995 0.5898 0.9306 1.0
O O59 8 0.2237 0.6347 0.4757 1.0
]
|
[0.306,0.613,0.34,0.606,0.177,0.127,0.304,0.334,0.309,0.274,0.509,0.447,0.601,0.338,0.444,0.447,0.398,0.716,0.452,0.336,1.0,0.553,0.517,0.493,0.446,0.408,0.355,0.308,0.249,0.233,0.226,0.219,0.21,0.209,0.208,0.19,0.19,0.188,0.179,0.169]
|
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