#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012951.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_2012951
loop_
_publ_author_name
'Barnett, W. Mark'
'Baughman, Russell G.'
'Secondo, Paula M.'
'Hermansen, Charles J.'
_publ_section_title
;
1,1'-Di(hydrazinocarbonylmethyl)-2,2'-biimidazole hydrate and
1,1'-di[2-(hydrazinocarbonyl)ethyl]-2,2'-biimidazole
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o565
_journal_page_last               o567
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C12 H18 N8 O2'
_chemical_formula_moiety         'C12 H18 N8 O2'
_chemical_formula_sum            'C12 H18 N8 O2'
_chemical_formula_weight         306.33
_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                 106.904(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0505(5)
_cell_length_b                   4.9326(2)
_cell_length_c                   15.4663(7)
_cell_measurement_temperature    293(2)
_cell_volume                     733.61(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.387
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2012951
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0572(8) 0.0255(7) 0.0574(8) -0.0039(5) 0.0240(6) 0.0030(5)
N1 0.0434(8) 0.0360(8) 0.0413(8) -0.0038(6) 0.0193(6) -0.0002(6)
N2 0.0431(8) 0.0426(9) 0.0472(8) 0.0008(7) 0.0111(7) 0.0019(7)
N3 0.0506(9) 0.0278(8) 0.0577(9) -0.0011(7) 0.0211(7) 0.0014(7)
N4 0.0595(10) 0.0459(10) 0.0607(10) 0.0020(8) 0.0302(8) -0.0024(8)
C1 0.0390(9) 0.0311(9) 0.0400(8) 0.0003(7) 0.0168(7) -0.0024(7)
C2 0.0574(11) 0.0443(11) 0.0453(10) 0.0019(9) 0.0239(9) 0.0080(8)
C3 0.0541(11) 0.0514(12) 0.0432(10) 0.0065(9) 0.0130(8) 0.0052(9)
C4 0.0551(11) 0.0424(10) 0.0433(9) -0.0160(9) 0.0203(8) -0.0069(8)
C5 0.0428(10) 0.0393(10) 0.0464(10) -0.0074(8) 0.0073(8) 0.0069(8)
C6 0.0276(8) 0.0275(9) 0.0480(9) -0.0048(6) 0.0090(7) 0.0013(7)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.84779(13) 1.0937(2) 0.87916(9) 0.0451(4) Uani d . 1 . O
N1 0.56996(15) 0.7806(3) 0.94387(9) 0.0388(4) Uani d . 1 . N
N2 0.3743(2) 0.5492(3) 0.88759(10) 0.0447(4) Uani d . 1 . N
N3 0.8717(2) 0.6660(3) 0.83692(11) 0.0442(4) Uani d . 1 . N
H3A 0.8687(2) 0.4891(3) 0.85044(11) 0.080 Uiso d R 1 . H
N4 0.9002(2) 0.7358(3) 0.75521(12) 0.0526(4) Uani d . 1 . N
H4C 0.8281(2) 0.8303(3) 0.72000(12) 0.080 Uiso d R 1 . H
H4D 0.9776(2) 0.8382(3) 0.76777(12) 0.080 Uiso d R 1 . H
C1 0.4855(2) 0.5785(3) 0.95835(11) 0.0356(4) Uani d . 1 . C
C2 0.5070(2) 0.8814(4) 0.85903(12) 0.0471(5) Uani d . 1 . C
H2 0.5411(2) 1.0261(4) 0.82984(12) 0.080 Uiso d R 1 . H
C3 0.3888(2) 0.7385(4) 0.82599(13) 0.0498(5) Uani d . 1 . C
H3 0.3239(2) 0.7658(4) 0.76737(13) 0.080 Uiso d R 1 . H
C4 0.7041(2) 0.8773(4) 1.00172(12) 0.0457(5) Uani d . 1 . C
H4A 0.7096(2) 0.8431(4) 1.06378(12) 0.080 Uiso d R 1 . H
H4B 0.7105(2) 1.0695(4) 0.99418(12) 0.080 Uiso d R 1 . H
C5 0.8255(2) 0.7397(4) 0.97986(12) 0.0440(5) Uani d . 1 . C
H5A 0.8075(2) 0.5485(4) 0.97329(12) 0.080 Uiso d R 1 . H
H5B 0.9086(2) 0.7653(4) 1.02893(12) 0.080 Uiso d R 1 . H
C6 0.8484(2) 0.8480(3) 0.89408(11) 0.0348(4) Uani d . 1 . C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C6 . 1.233(2) yes
N1 C1 . 1.369(2) ?
N1 C2 . 1.374(2) ?
N1 C4 . 1.464(2) yes
N2 C1 . 1.325(2) ?
N2 C3 . 1.372(2) ?
N3 C6 . 1.328(2) yes
N3 N4 . 1.417(2) yes
N3 H3A . 0.90 ?
N4 H4C . 0.90 ?
N4 H4D . 0.90 ?
C1 C1 3_667 1.458(3) yes
C2 C3 . 1.348(3) ?
C2 H2 . 0.96 ?
C3 H3 . 0.96 ?
C4 C5 . 1.518(3) yes
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C5 C6 . 1.509(2) yes
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?