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18_fer_tobacco.cif
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18_fer_tobacco.cif
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data_18_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 46.517092
_cell_length_b 46.517092
_cell_length_c 46.517092
_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 0.003484 0.918988 0.998375
C2 C 0.977408 0.930275 0.993130
C3 C 0.972248 0.958587 0.994377
C4 C 0.992585 0.978429 0.000654
C5 C 0.018919 0.966691 0.006544
C6 C 0.023799 0.937971 0.005405
C7 C 0.985856 0.007558 0.000568
H8 H 0.950428 0.964563 0.988873
H9 H 0.959350 0.916559 0.987390
H10 H 0.044824 0.929501 0.010973
C11 C 0.068665 0.980579 0.002309
H12 H 0.065418 0.981181 0.979028
H13 H 0.079327 0.960608 0.008565
H14 H 0.081972 0.998787 0.008866
O15 O 0.041169 0.982986 0.016691
C16 C 0.958469 0.017640 0.001127
C17 C 0.951783 0.045802 0.001062
C18 C 0.971904 0.066354 0.999945
C19 C 0.999228 0.057196 0.998827
C20 C 0.005612 0.028948 0.999235
C21 C 0.964939 0.094279 0.999730
H22 H 0.929167 0.051821 0.002008
H23 H 0.940196 0.003259 0.002718
H24 H 0.028206 0.024434 0.996978
F25 F 0.021091 0.076049 0.996892
X26 C 0.963950 0.120957 0.999730
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02889 . A
X1 C6 0.02868 . A
C2 C3 0.02881 . A
C2 H9 0.02339 . A
C3 C4 0.02910 . A
C3 H8 0.02328 . A
C4 C5 0.02943 . A
C4 C7 0.02990 . A
C5 C6 0.02915 . A
C5 O15 0.02939 . A
C6 H10 0.02334 . A
C7 C16 0.02919 . A
C7 C20 0.02915 . A
C11 H12 0.02351 . A
C11 H13 0.02349 . A
C11 H14 0.02349 . A
C11 O15 0.03112 . A
C16 C17 0.02894 . A
C16 H23 0.02331 . A
C17 C18 0.02878 . A
C17 H22 0.02342 . A
C18 C19 0.02884 . A
C18 C21 0.02878 . A
C19 C20 0.02896 . A
C19 F25 0.02893 . A
C20 H24 0.02315 . A
C21 X26 0.02670 . A