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21_fer_tobacco.cif
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21_fer_tobacco.cif
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data_21_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 36.966208
_cell_length_b 36.966208
_cell_length_c 36.966208
_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 0.017580 0.912618 0.003252
C2 C 0.984469 0.926955 0.995353
C3 C 0.979789 0.963989 0.994866
C4 C 0.007598 0.987687 0.002062
C5 C 0.040168 0.971997 0.008798
C6 C 0.044307 0.936126 0.009177
C7 C 0.003946 0.024883 0.002657
C8 C 0.952737 0.975135 0.985642
C9 C 0.963368 0.905666 0.988726
H10 H 0.071007 0.925846 0.016102
Cl11 Cl 0.079014 0.994071 0.023298
N12 N 0.938372 0.889570 0.980069
N13 N 0.925658 0.983683 0.973252
C14 C 0.973973 0.041790 0.015182
C15 C 0.969590 0.077607 0.014317
X16 C 0.995181 0.099194 0.000818
C17 C 0.025533 0.083396 0.988969
C18 C 0.029672 0.047444 0.989943
H19 H 0.944540 0.088860 0.024840
H20 H 0.952115 0.026749 0.027761
H21 H 0.054154 0.037110 0.977499
H22 H 0.047229 0.099627 0.977418
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03694 . A
X1 C6 0.03608 . A
C2 C3 0.03733 . A
C2 C9 0.03070 . A
C3 C4 0.03724 . A
C3 C8 0.03068 . A
C4 C5 0.03677 . A
C4 C7 0.03738 . A
C5 C6 0.03611 . A
C5 Cl11 0.04697 . A
C6 H10 0.02944 . A
C7 C14 0.03662 . A
C7 C18 0.03650 . A
C8 N13 0.03098 . A
C9 N12 0.03096 . A
C14 C15 0.03609 . A
C14 H20 0.02936 . A
C15 X16 0.03610 . A
C15 H19 0.02941 . A
X16 C17 0.03621 . A
C17 C18 0.03620 . A
C17 H22 0.02945 . A
C18 H21 0.02934 . A