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37_fer_tobacco.cif
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37_fer_tobacco.cif
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data_37_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 42.928184
_cell_length_b 42.928184
_cell_length_c 42.928184
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
X1 C 0.021937 0.926988 0.997745
C2 C 0.993378 0.941198 0.997046
C3 C 0.992213 0.972879 0.998164
C4 C 0.018187 0.990233 0.001123
C5 C 0.045605 0.975837 0.002334
C6 C 0.047375 0.944948 0.000424
C7 C 0.015345 0.025944 0.004128
N8 N 0.965238 0.988673 0.996184
C9 C 0.963165 0.921071 0.995881
H10 H 0.070460 0.934582 0.001216
H11 H 0.066989 0.989162 0.004827
C12 C 0.043881 0.047538 0.999189
N13 N 0.032956 0.080687 0.998863
N14 N 0.013668 0.070577 0.985096
N15 N 0.003325 0.048610 0.004873
C16 C 0.026899 0.111762 0.998491
H17 H 0.056693 0.041295 0.977781
H18 H 0.060117 0.044557 0.018664
H19 H 0.003768 0.031698 0.026118
X20 C 0.003092 0.132448 0.999143
H21 H 0.979192 0.123945 0.000051
H22 H 0.051335 0.119449 0.997908
C23 C 0.930040 0.934303 0.001169
H24 H 0.928619 0.947487 0.022903
H25 H 0.922632 0.948885 0.981672
H26 H 0.913384 0.915154 0.002777
H27 H 0.962419 0.908818 0.973588
H28 H 0.965098 0.903554 0.014238
H29 H 0.955245 0.997361 0.015868
H30 H 0.947744 0.980356 0.982534
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03191 . A
X1 C6 0.03125 . A
C2 C3 0.03172 . A
C2 C9 0.03632 . A
C3 C4 0.03138 . A
C3 N8 0.03132 . A
C4 C5 0.03099 . A
C4 C7 0.03595 . A
C5 C6 0.03100 . A
C5 H11 0.02532 . A
C6 H10 0.02532 . A
C7 C12 0.03612 . A
C7 N15 0.02567 . A
C7 H19 0.02551 . A
N8 H29 0.02372 . A
N8 H30 0.02370 . A
C9 C23 0.03606 . A
C9 H27 0.02545 . A
C9 H28 0.02545 . A
C12 N13 0.03490 . A
C12 H17 0.02572 . A
C12 H18 0.02553 . A
N13 N14 0.02576 . A
N13 C16 0.03166 . A
N14 N15 0.03132 . A
C16 X20 0.03155 . A
C16 H22 0.02562 . A
X20 H21 0.02538 . A
C23 H24 0.02546 . A
C23 H25 0.02545 . A
C23 H26 0.02543 . A