#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005499.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_2005499
_publ_section_title
;
1,1'-Diketone and 1,1'-Dinitrile Derivatives of  2,2'-Bi-imidazole
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2636
_journal_page_last               2638
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H14 N4 O2'
_chemical_formula_sum            'C6 H7 N2 O'
_chemical_formula_weight         246.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.744(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1649(9)
_cell_length_b                   8.6999(13)
_cell_length_c                   8.9848(11)
_cell_measurement_temperature    288(2)
_cell_volume                     596.85(13)
_exptl_crystal_density_diffrn    1.370
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2005499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O 1 -0.0384(2) 0.1411(2) 0.6075(2) 0.0565(5)
N1 1 0.0224(2) 0.3281(2) 0.3837(2) 0.0397(5)
N2 1 0.2191(2) 0.5125(2) 0.4845(2) 0.0455(5)
C1 1 0.0606(3) 0.4619(2) 0.4688(2) 0.0365(5)
C2 1 0.1659(3) 0.2938(3) 0.3451(3) 0.0483(6)
H2B 1 0.1799(3) 0.2064(3) 0.2855(3) 0.080
C3 1 0.2838(3) 0.4070(3) 0.4066(3) 0.0510(6)
H3A 1 0.3995(3) 0.4102(3) 0.4023(3) 0.080
C4 1 -0.1351(3) 0.2357(3) 0.3418(2) 0.0436(5)
H4A 1 -0.1346(3) 0.1620(3) 0.2625(2) 0.080
H4B 1 -0.2330(3) 0.3030(3) 0.2949(2) 0.080
C5 1 -0.1571(3) 0.1534(2) 0.4804(2) 0.0403(5)
C6 1 -0.3326(3) 0.0849(3) 0.4484(3) 0.0580(7)
H6A 1 -0.3356(3) 0.0345(3) 0.5425(3) 0.080
H6B 1 -0.4197(3) 0.1645(3) 0.4179(3) 0.080
H6C 1 -0.3564(3) 0.0114(3) 0.3636(3) 0.080