#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100482.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_7100482
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 Cl N O'
_chemical_formula_sum            'C13 H8 Cl N O'
_chemical_formula_weight         229.65
_chemical_melting_point          356
_chemical_name_common            4-(4-Iodophenoxy)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                 98.385(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3125(17)
_cell_length_b                   7.3792(10)
_cell_length_c                   11.8045(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1061.0(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.438
_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               7100482
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
C9 C 0.07072(11) 0.1235(2) 0.85350(14) 0.0331(4) Uani 1 1 d . . .
H9 H 0.0169 0.1897 0.8828 0.040 Uiso 1 1 calc R . .
C1 C 0.24087(12) 0.0333(2) 1.23083(14) 0.0326(3) Uani 1 1 d . . .
H1 H 0.1775 -0.0213 1.2488 0.039 Uiso 1 1 calc R . .
O1 O 0.15136(8) 0.06367(17) 1.04293(10) 0.0425(3) Uani 1 1 d . . .
C6 C 0.24621(12) 0.0867(2) 1.11959(14) 0.0336(4) Uani 1 1 d . A .
C12 C 0.15550(12) 0.0455(2) 0.92688(14) 0.0351(4) Uani 1 1 d . B .
C11 C 0.14763(12) 0.0037(2) 0.69440(14) 0.0324(3) Uani 1 1 d . . .
C4 C 0.42876(12) 0.1980(2) 1.17589(15) 0.0361(4) Uani 1 1 d . A .
H4 H 0.4920 0.2531 1.1579 0.043 Uiso 1 1 calc R . .
C2 C 0.32918(13) 0.0607(2) 1.31520(14) 0.0336(4) Uani 1 1 d . A .
H2 H 0.3259 0.0239 1.3900 0.040 Uiso 1 1 calc R . .
C3 C 0.42341(12) 0.1441(2) 1.28747(14) 0.0313(3) Uani 1 1 d . . .
C10 C 0.06599(11) 0.1030(2) 0.73678(15) 0.0350(4) Uani 1 1 d . B .
H10 H 0.0090 0.1547 0.6869 0.042 Uiso 1 1 calc R . .
C8 C 0.23238(13) -0.0735(2) 0.76830(16) 0.0404(4) Uani 1 1 d . B .
H8 H 0.2868 -0.1385 0.7391 0.048 Uiso 1 1 calc R . .
C18 C 0.23659(13) -0.0548(2) 0.88520(16) 0.0425(4) Uani 1 1 d . . .
H18 H 0.2928 -0.1084 0.9352 0.051 Uiso 1 1 calc R B .
C20 C 0.34028(12) 0.1700(2) 1.09162(15) 0.0379(4) Uani 1 1 d . . .
H20 H 0.3434 0.2064 1.0167 0.046 Uiso 1 1 calc R A .
C26 C 0.5071(4) 0.1759(10) 1.3689(6) 0.0312(13) Uani 0.50 1 d P A 1
N2 N 0.5697(5) 0.2012(11) 1.4327(6) 0.0393(15) Uani 0.50 1 d P A 1
C25 C 0.1488(4) -0.0247(7) 0.5890(4) 0.0356(11) Uani 0.50 1 d P B 1
N1 N 0.1480(4) -0.0536(6) 0.4802(4) 0.0490(12) Uani 0.50 1 d P B 1
Cl1 Cl 0.14181(10) -0.02214(19) 0.53199(15) 0.0448(3) Uani 0.50 1 d P B 2
Cl2 Cl 0.54207(11) 0.1831(2) 1.40077(13) 0.0273(4) Uani 0.50 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
C9 C10 1.379(2) . ?
C9 C12 1.381(2) . ?
C9 H9 0.9300 . ?
C1 C2 1.378(2) . ?
C1 C6 1.382(2) . ?
C1 H1 0.9300 . ?
O1 C6 1.380(2) . ?
O1 C12 1.385(2) . ?
C6 C20 1.393(2) . ?
C12 C18 1.389(2) . ?
C11 C25 1.263(5) . ?
C11 C8 1.382(2) . ?
C11 C10 1.394(2) . ?
C11 Cl1 1.918(2) . ?
C4 C20 1.379(2) . ?
C4 C3 1.387(2) . ?
C4 H4 0.9300 . ?
C2 C3 1.394(2) . ?
C2 H2 0.9300 . ?
C3 C26 1.323(6) . ?
C3 Cl2 1.854(2) . ?
C10 H10 0.9300 . ?
C8 C18 1.380(3) . ?
C8 H8 0.9300 . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C26 N2 1.013(7) . ?
C25 N1 1.301(5) . ?
