#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100228.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_2100228
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              46
_journal_page_last               57
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         C6H6O2.C4H4N2
_chemical_formula_sum            'C10 H10 N2 O2'
_chemical_formula_weight         190.20
_chemical_name_common            Quinol:pyrazine
_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                 90.091(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.901(3)
_cell_length_b                   7.666(2)
_cell_length_c                   6.984(2)
_cell_measurement_temperature    150(2)
_cell_volume                     476.6(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.325
_[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               2100228
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A 0.71445(11) 0.46037(14) 0.14967(15) 0.0260(3) Uani d . 1 . . O
C1A 0.85553(15) 0.47662(18) 0.0737(2) 0.0199(3) Uani d . 1 . . C
C2A 0.94287(15) 0.61663(18) 0.1331(2) 0.0216(3) Uani d . 1 . . C
H2A 0.9043 0.6967 0.2245 0.026 Uiso calc R 1 . . H
C3A 1.08664(15) 0.64018(18) 0.05933(19) 0.0219(3) Uani d . 1 . . C
H3A 1.1456 0.7366 0.1002 0.026 Uiso calc R 1 . . H
N1S 0.57307(13) 0.15072(16) 0.05990(17) 0.0258(3) Uani d . 1 . . N
C2S 0.62719(17) -0.0078(2) 0.0975(2) 0.0279(4) Uani d . 1 . . C
H2S 0.7185 -0.0180 0.1671 0.033 Uiso calc R 1 . . H
C3S 0.55474(16) -0.15751(19) 0.0385(2) 0.0259(4) Uani d . 1 . . C
H3S 0.5971 -0.2679 0.0688 0.031 Uiso calc R 1 . . H
H1A 0.670(2) 0.358(3) 0.117(3) 0.049(6) Uiso d . 1 . . H
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
O1A 0.0221(5) 0.0202(6) 0.0358(6) -0.0040(4) 0.0053(4) -0.0034(4)
C1A 0.0204(7) 0.0179(7) 0.0215(6) 0.0003(5) -0.0016(5) 0.0031(5)
C2A 0.0255(7) 0.0168(7) 0.0224(7) 0.0007(5) 0.0000(5) -0.0036(5)
C3A 0.0236(7) 0.0163(7) 0.0256(7) -0.0037(5) -0.0035(5) -0.0016(5)
N1S 0.0261(7) 0.0216(7) 0.0297(7) -0.0054(5) 0.0046(5) -0.0035(5)
C2S 0.0245(7) 0.0293(9) 0.0297(8) -0.0009(6) -0.0023(6) -0.0013(6)
C3S 0.0270(8) 0.0217(8) 0.0292(8) 0.0012(6) 0.0054(6) 0.0024(6)
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
O1A C1A . 1.3696(17) ?
O1A H1A . 0.91(2) ?
C1A C2A . 1.3882(19) ?
C1A C3A 3_765 1.390(2) ?
C2A C3A . 1.392(2) ?
C2A H2A . 0.9500 ?
C3A C1A 3_765 1.390(2) ?
C3A H3A . 0.9500 ?
N1S C3S 3_655 1.3291(19) ?
N1S C2S . 1.333(2) ?
C2S C3S . 1.379(2) ?
C2S H2S . 0.9500 ?
C3S N1S 3_655 1.3291(19) ?
C3S H3S . 0.9500 ?