#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005472.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_2005472
_publ_section_title
;
2,2'-Bi(1H-imidazolium) Dichloride
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2588
_journal_page_last               2590
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C6 H6 N4 (2HCl)'
_chemical_formula_iupac          'C6 H8 N4 2+ , 2Cl -'
_chemical_formula_moiety         'C6 H8 Cl2 N4'
_chemical_formula_sum            'C6 H8 Cl2 N4'
_chemical_formula_weight         207.06
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.500(2)
_cell_length_b                   10.031(3)
_cell_length_c                   4.910(2)
_cell_measurement_temperature    293(2)
_cell_volume                     464.0(3)
_exptl_crystal_density_diffrn    1.482
_[local]_cod_cif_authors_sg_H-M  'C  2/m'
_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_database_code               2005472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl 1 0.23662(7) 0 0.50616(13) 0.0467(4)
N1 1 0.4255(2) -0.1499(2) 0.1468(3) 0.0397(5)
H1 1 0.373(3) -0.124(2) 0.253(5) 0.045(6)
C2 1 0.5000 -0.0719(2) 0 0.0339(6)
C3 1 0.4536(3) -0.2799(2) 0.0916(5) 0.0508(6)
H3 1 0.415(3) -0.351(4) 0.182(5) 0.068(9)