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23_fer_tobacco.cif
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23_fer_tobacco.cif
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data_23_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 50.652049
_cell_length_b 50.652049
_cell_length_c 50.652049
_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 0.007947 0.925714 0.000000
C2 C 0.985026 0.939870 0.000000
C3 C 0.984454 0.966404 0.000000
C4 C 0.007079 0.981526 0.000000
C5 C 0.030138 0.966779 0.000000
C6 C 0.030020 0.940205 0.000000
C7 C 0.008066 0.009087 0.000000
H8 H 0.965442 0.976413 0.000000
Br9 Br 0.950220 0.925774 0.000000
H10 H 0.048972 0.930137 0.000000
H11 H 0.049051 0.976946 0.000000
C12 C 0.989172 0.028336 0.000000
C13 C 0.993634 0.057022 0.000000
H14 H 0.968383 0.022769 0.000000
H15 H 0.028065 0.016945 0.000000
C16 C 0.989449 0.084563 0.000000
C17 C 0.984928 0.112044 0.000000
X18 C 0.979953 0.139467 0.000000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02694 . A
X1 C6 0.02640 . A
C2 C3 0.02654 . A
C2 Br9 0.03755 . A
C3 C4 0.02721 . A
C3 H8 0.02149 . A
C4 C5 0.02737 . A
C4 C7 0.02758 . A
C5 C6 0.02657 . A
C5 H11 0.02147 . A
C6 H10 0.02146 . A
C7 C12 0.02697 . A
C7 H15 0.02149 . A
C12 C13 0.02903 . A
C12 H14 0.02152 . A
C13 C16 0.02786 . A
C16 C17 0.02785 . A
C17 X18 0.02787 . A