#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7100484
loop_
_publ_author_name
'Archan Dey'
'Gautam R. Desiraju'
_publ_section_title
;
Correlation between molecular
dipole moment and centrosymmetry
in some crystalline diphenyl ethers.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b502516h
_journal_year                    2005
_chemical_formula_moiety         'C13 H8 Br N O'
_chemical_formula_sum            'C13 H8 Br N O'
_chemical_formula_weight         274.11
_chemical_melting_point          347
_chemical_name_common            4-(4-Bromophenoxy)benzonitrile
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.842(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3919(18)
_cell_length_b                   7.3765(11)
_cell_length_c                   11.9824(18)
_cell_measurement_temperature    100(2)
_cell_volume                     1082.3(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.682
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.64931(16) 0.0697(3) 0.54181(15) 0.0301(5) Uani 1 1 d . . .
C6 C 0.9239(2) 0.2089(4) 0.6762(2) 0.0262(6) Uani 1 1 d . B .
H6 H 0.9874 0.2680 0.6590 0.031 Uiso 1 1 calc R . .
C5 C 0.8353(2) 0.1801(4) 0.5926(2) 0.0264(6) Uani 1 1 d . . .
H5 H 0.8373 0.2209 0.5178 0.032 Uiso 1 1 calc R . .
C1 C 0.9189(2) 0.1502(4) 0.7855(2) 0.0229(6) Uani 1 1 d . . .
C4 C 0.7444(2) 0.0922(4) 0.6182(2) 0.0234(6) Uani 1 1 d . B .
C2 C 0.8276(2) 0.0621(4) 0.8117(2) 0.0250(6) Uani 1 1 d . B .
H2 H 0.8254 0.0209 0.8864 0.030 Uiso 1 1 calc R . .
C3 C 0.7392(2) 0.0347(4) 0.7274(2) 0.0246(6) Uani 1 1 d . . .
H3 H 0.6752 -0.0234 0.7443 0.030 Uiso 1 1 calc R B .
C9 C 0.6480(2) 0.0014(4) 0.1987(2) 0.0245(6) Uani 1 1 d . . .
C10 C 0.5651(2) 0.0977(4) 0.2385(2) 0.0296(7) Uani 1 1 d . A .
H10 H 0.5065 0.1473 0.1870 0.036 Uiso 1 1 calc R . .
C8 C 0.7340(2) -0.0703(4) 0.2734(2) 0.0291(6) Uani 1 1 d . A .
H8 H 0.7907 -0.1345 0.2456 0.035 Uiso 1 1 calc R . .
C7 C 0.7369(3) -0.0478(4) 0.3892(2) 0.0318(7) Uani 1 1 d . . .
H7 H 0.7949 -0.0980 0.4411 0.038 Uiso 1 1 calc R A .
C11 C 0.5687(2) 0.1207(4) 0.3535(2) 0.0258(6) Uani 1 1 d . . .
H11 H 0.5125 0.1859 0.3817 0.031 Uiso 1 1 calc R A .
C12 C 0.6545(2) 0.0484(4) 0.4272(2) 0.0248(6) Uani 1 1 d . A .
C13 C 0.6479(6) -0.0186(10) 0.0923(5) 0.0235(16) Uani 0.53 1 d P A 1
N1 N 0.6474(9) -0.0498(15) -0.0143(6) 0.050(2) Uani 0.70 1 d P A 1
C14 C 1.0063(15) 0.192(4) 0.880(2) 0.055(7) Uani 0.46 1 d P B 1
N2 N 1.0767(17) 0.195(3) 0.9398(18) 0.066(7) Uani 0.30 1 d P B 1
Br2 Br 1.04253(8) 0.19866(15) 0.90235(9) 0.0249(2) Uani 0.70 1 d P B 2
Br1 Br 0.64413(18) -0.0431(3) 0.03340(18) 0.0367(5) Uani 0.30 1 d P A 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.386(3) . ?
O1 C12 1.394(3) . ?
C6 C5 1.384(4) . ?
C6 C1 1.391(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.375(4) . ?
C5 H5 0.9500 . ?
C1 C2 1.382(4) . ?
C1 C14 1.476(19) . ?
C1 Br2 1.943(3) . ?
C4 C3 1.386(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C9 C13 1.284(7) . ?
C9 C8 1.386(4) . ?
C9 C10 1.392(4) . ?
C9 Br1 2.001(3) . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C8 C7 1.392(4) . ?
C8 H8 0.9500 . ?
C7 C12 1.377(4) . ?
C7 H7 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C13 N1 1.297(7) . ?
C14 N2 1.04(3) . ?
