#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100233.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_2100233
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              46
_journal_page_last               57
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         2(C10H8N2)(C6H6O2)
_chemical_formula_sum            'C26 H22 N4 O2'
_chemical_formula_weight         422.49
_chemical_name_common            quinol:2(4,4'-bipyridine)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.897(7)
_cell_angle_beta                 109.851(7)
_cell_angle_gamma                94.657(8)
_cell_formula_units_Z            1
_cell_length_a                   7.820(4)
_cell_length_b                   8.619(4)
_cell_length_c                   9.201(4)
_cell_measurement_temperature    150(2)
_cell_volume                     525.7(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.335
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2100233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.39246(15) 0.29172(13) 0.97975(14) 0.0289(3) Uani d . 1 . . O
H1A 0.267(3) 0.272(3) 0.928(3) 0.051(6) Uiso d . 1 . . H
C1A 0.44173(19) 0.14592(18) 0.98779(18) 0.0218(3) Uani d . 1 . . C
C2A 0.31417(19) -0.01306(18) 0.90679(17) 0.0223(3) Uani d . 1 . . C
H2A 0.1865 -0.0227 0.8425 0.027 Uiso calc R 1 . . H
C3A 0.37157(19) -0.15719(18) 0.91898(18) 0.0226(3) Uani d . 1 . . C
H3A 0.2829 -0.2647 0.8633 0.027 Uiso calc R 1 . . H
N1S 0.01390(17) 0.24543(17) 0.81825(18) 0.0292(3) Uani d . 1 . . N
C2S -0.0475(2) 0.1999(2) 0.6504(2) 0.0304(4) Uani d . 1 . . C
H2S 0.0343 0.1614 0.5955 0.036 Uiso calc R 1 . . H
C3S -0.2233(2) 0.2057(2) 0.5520(2) 0.0282(3) Uani d . 1 . . C
H3S -0.2608 0.1710 0.4327 0.034 Uiso calc R 1 . . H
C4S -0.34486(19) 0.26309(18) 0.63051(19) 0.0223(3) Uani d . 1 . . C
C5S -0.2830(2) 0.30806(19) 0.80472(19) 0.0253(3) Uani d . 1 . . C
H5S -0.3620 0.3460 0.8629 0.030 Uiso calc R 1 . . H
C6S -0.1046(2) 0.2968(2) 0.8925(2) 0.0276(3) Uani d . 1 . . C
H6S -0.0645 0.3271 1.0113 0.033 Uiso calc R 1 . . H
N7S -0.87985(18) 0.32257(18) 0.34555(17) 0.0319(3) Uani d . 1 . . N
C8S -0.7857(2) 0.4193(2) 0.5134(2) 0.0295(4) Uani d . 1 . . C
H8S -0.8402 0.5043 0.5695 0.035 Uiso calc R 1 . . H
C9S -0.6146(2) 0.40417(19) 0.6110(2) 0.0258(3) Uani d . 1 . . C
H9S -0.5546 0.4768 0.7300 0.031 Uiso calc R 1 . . H
C10S -0.53146(19) 0.28020(18) 0.53159(18) 0.0220(3) Uani d . 1 . . C
C11S -0.6276(2) 0.17840(19) 0.35718(19) 0.0265(3) Uani d . 1 . . C
H11S -0.5770 0.0920 0.2975 0.032 Uiso calc R 1 . . H
C12S -0.7979(2) 0.2046(2) 0.2717(2) 0.0308(4) Uani d . 1 . . C
H12S -0.8610 0.1341 0.1525 0.037 Uiso calc R 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 0.0203(6) 0.0278(6) 0.0358(6) 0.0086(4) 0.0068(5) 0.0140(5)
C1A 0.0200(7) 0.0269(7) 0.0207(7) 0.0098(5) 0.0090(6) 0.0107(6)
C2A 0.0151(6) 0.0305(8) 0.0199(7) 0.0072(5) 0.0061(5) 0.0098(6)
C3A 0.0171(7) 0.0254(7) 0.0205(7) 0.0031(5) 0.0056(5) 0.0069(5)
N1S 0.0211(6) 0.0301(7) 0.0368(8) 0.0107(5) 0.0088(6) 0.0162(6)
C2S 0.0246(8) 0.0338(8) 0.0374(9) 0.0142(6) 0.0155(7) 0.0158(7)
C3S 0.0266(8) 0.0324(8) 0.0267(8) 0.0110(6) 0.0112(6) 0.0127(6)
C4S 0.0194(7) 0.0212(7) 0.0272(8) 0.0067(5) 0.0079(6) 0.0123(6)
C5S 0.0232(7) 0.0277(7) 0.0281(8) 0.0094(6) 0.0114(6) 0.0134(6)
C6S 0.0243(7) 0.0314(8) 0.0287(8) 0.0102(6) 0.0081(6) 0.0160(6)
N7S 0.0206(6) 0.0366(8) 0.0320(8) 0.0071(5) 0.0044(6) 0.0135(6)
C8S 0.0221(7) 0.0304(8) 0.0324(8) 0.0106(6) 0.0077(6) 0.0116(7)
C9S 0.0211(7) 0.0266(7) 0.0252(7) 0.0063(6) 0.0062(6) 0.0092(6)
C10S 0.0174(7) 0.0245(7) 0.0261(8) 0.0055(5) 0.0077(6) 0.0137(6)
C11S 0.0233(7) 0.0270(7) 0.0275(8) 0.0070(6) 0.0092(6) 0.0106(6)
C12S 0.0218(7) 0.0356(8) 0.0260(8) 0.0036(6) 0.0040(6) 0.0097(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 . 1.3644(18) ?
O1A H1A . 0.90(2) ?
C1A C2A . 1.393(2) ?
C1A C3A 2_657 1.393(2) ?
C2A C3A . 1.385(2) ?
C2A H2A . 0.9500 ?
C3A C1A 2_657 1.393(2) ?
C3A H3A . 0.9500 ?
N1S C2S . 1.335(2) ?
N1S C6S . 1.339(2) ?
C2S C3S . 1.383(2) ?
C2S H2S . 0.9500 ?
C3S C4S . 1.395(2) ?
C3S H3S . 0.9500 ?
C4S C5S . 1.390(2) ?
C4S C10S . 1.487(2) ?
C5S C6S . 1.387(2) ?
C5S H5S . 0.9500 ?
C6S H6S . 0.9500 ?
N7S C8S . 1.338(2) ?
N7S C12S . 1.339(2) ?
C8S C9S . 1.384(2) ?
C8S H8S . 0.9500 ?
C9S C10S . 1.397(2) ?
C9S H9S . 0.9500 ?
C10S C11S . 1.391(2) ?
C11S C12S . 1.383(2) ?
C11S H11S . 0.9500 ?
C12S H12S . 0.9500 ?