#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100282.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_8100282
loop_
_publ_author_name
'Mahjoub, Ali Reza'
'Morsali, Ali'
_publ_section_title
;
Crystal structure of 2,2'-diphenyl-4,4'-bithiazole, C₁₈H₁₂N₂S₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               122
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C18 H12 N2 S2'
_chemical_formula_structural     'C18 H12 N2 S2'
_chemical_formula_sum            'C18 H12 N2 S2'
_chemical_formula_weight         320.42
_chemical_melting_point          185
_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                 90.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8504(11)
_cell_length_b                   4.9724(6)
_cell_length_c                   16.247(2)
_cell_measurement_temperature    110(2)
_cell_volume                     714.99(15)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.488
_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               8100282
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22183(10) 0.09387(19) 0.96399(5) 0.0293(3) Uani 1 4 e d . . .
N1 N 0.4249(3) 0.2335(6) 1.06863(16) 0.0239(7) Uani 1 4 e d . . .
C1 C 0.3143(4) 0.0651(7) 1.0585(2) 0.0231(7) Uani 1 4 e d . . .
C2 C 0.4409(4) 0.3963(7) 1.0006(2) 0.0237(7) Uani 1 4 e d . . .
C3 C 0.3410(4) 0.3505(8) 0.9382(2) 0.0285(8) Uani 1 4 e d . . .
H3 H 0.344(5) 0.419(9) 0.890(3) 0.048(13) Uiso 1 4 e d . . .
C4 C 0.2632(4) -0.1349(7) 1.1192(2) 0.0232(7) Uani 1 4 e d . . .
C5 C 0.1457(4) -0.3133(7) 1.1014(2) 0.0277(8) Uani 1 4 e d . . .
H5 H 0.099(4) -0.302(8) 1.045(2) 0.032(10) Uiso 1 4 e d . . .
C6 C 0.0965(4) -0.4975(8) 1.1595(2) 0.0302(9) Uani 1 4 e d . . .
H6 H 0.015(4) -0.607(7) 1.1489(19) 0.016(8) Uiso 1 4 e d . . .
C7 C 0.1668(4) -0.5077(8) 1.2363(2) 0.0313(9) Uani 1 4 e d . . .
H7 H 0.138(4) -0.648(8) 1.271(2) 0.030(10) Uiso 1 4 e d . . .
C8 C 0.2841(4) -0.3364(8) 1.2545(2) 0.0291(8) Uani 1 4 e d . . .
H8 H 0.332(4) -0.348(7) 1.309(2) 0.026(9) Uiso 1 4 e d . . .
C9 C 0.3325(4) -0.1469(8) 1.1971(2) 0.0277(8) Uani 1 4 e d . . .
H9 H 0.407(4) -0.030(8) 1.210(2) 0.027(10) Uiso 1 4 e d . . .
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
S1 C3 1.709(4) . ?
S1 C1 1.744(3) . ?
N1 C1 1.298(4) . ?
N1 C2 1.378(4) . ?
C1 C4 1.473(5) . ?
C2 C3 1.362(5) . ?
C2 C2 1.469(7) 3_667 ?
C3 H3 0.86(4) . ?
C4 C5 1.396(5) . ?
C4 C9 1.406(5) . ?
C5 C6 1.386(5) . ?
C5 H5 1.01(4) . ?
C6 C7 1.394(5) . ?
C6 H6 0.92(3) . ?
C7 C8 1.374(5) . ?
C7 H7 0.93(4) . ?
C8 C9 1.394(5) . ?
C8 H8 0.99(4) . ?
C9 H9 0.90(4) . ?
