#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202372.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_2202372
loop_
_publ_author_name
'Yang, Shi-Yao'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Ng, Seik Weng'
_publ_section_title
;
 Tetraaqua-1,2,4,5-benzenetetracarboxylato(pyrazine)dicobalt(II) dihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m841
_journal_page_last               m842
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co2 (C10 H2 O8) (C4 H4 N2) (H2 O)4] 2H2 O'
_chemical_formula_moiety         '(C10 H2 O8), (C4 H4 N2), 6(H2 O), 2Co'
_chemical_formula_sum            'C14 H18 Co2 N2 O14'
_chemical_formula_weight         556.16
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.1140(10)
_cell_angle_beta                 102.3500(10)
_cell_angle_gamma                116.0530(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2342(4)
_cell_length_b                   8.0693(5)
_cell_length_c                   9.3975(6)
_cell_measurement_temperature    298(2)
_cell_volume                     468.71(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.970
_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               2202372
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
Co1 0.59863(6) 0.81673(5) 0.67725(4) 0.01660(10) Uani d . 1 . . Co
O1 0.6569(3) 0.5746(3) 0.6870(2) 0.0210(4) Uani d . 1 . . O
O2 0.8620(3) 0.8419(3) 0.8516(2) 0.0219(4) Uani d . 1 . . O
O3 0.5967(3) 0.2952(3) 1.1917(2) 0.0223(4) Uani d . 1 . . O
O4 0.9069(3) 0.3398(3) 1.3400(2) 0.0320(5) Uani d . 1 . . O
N1 0.8300(4) 0.9316(3) 0.5603(3) 0.0210(5) Uani d . 1 . . N
O1w 0.3430(3) 0.7086(3) 0.4829(2) 0.0214(4) Uani d D 1 . . O
O2w 0.5962(4) 1.0663(3) 0.7297(3) 0.0293(5) Uani d D 1 . . O
O3w 1.3414(4) 1.1001(4) 0.8937(3) 0.0429(6) Uani d D 1 . . O
C1 0.8078(4) 0.6723(4) 0.8059(3) 0.0158(5) Uani d . 1 . . C
C2 0.9101(4) 0.5805(4) 0.9022(3) 0.0163(5) Uani d . 1 . . C
C3 0.8154(4) 0.5053(4) 1.0089(3) 0.0192(6) Uani d . 1 . . C
C4 0.9025(4) 0.4239(4) 1.1074(3) 0.0167(5) Uani d . 1 . . C
C5 0.7962(4) 0.3456(4) 1.2231(3) 0.0189(6) Uani d . 1 . . C
C6 0.9991(5) 1.1008(4) 0.6194(3) 0.0255(6) Uani d . 1 . . C
C7 0.8319(5) 0.8298(4) 0.4400(3) 0.0259(7) Uani d . 1 . . C
H1w1 0.232(3) 0.683(4) 0.512(3) 0.030(10) Uiso d D 1 . . H
H1w2 0.297(6) 0.596(2) 0.438(4) 0.050(10) Uiso d D 1 . . H
H2w1 0.510(5) 1.084(6) 0.770(4) 0.07(2) Uiso d D 1 . . H
H2w2 0.624(6) 1.144(5) 0.674(4) 0.070(10) Uiso d D 1 . . H
H3w1 1.218(3) 1.023(5) 0.897(5) 0.060(10) Uiso d D 1 . . H
H3w2 1.424(5) 1.160(5) 0.980(2) 0.050(10) Uiso d D 1 . . H
H3 0.6907 0.5092 1.0150 0.023 Uiso calc R 1 . . H
H6 1.0034 1.1752 0.7041 0.031 Uiso calc R 1 . . H
H7 0.7166 0.7096 0.3955 0.031 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
Co1 0.0166(2) 0.0233(2) 0.0167(2) 0.0122(2) 0.0091(2) 0.0098(2)
O1 0.0200(10) 0.0240(10) 0.0210(10) 0.0130(10) 0.0040(10) 0.0050(10)
O2 0.0250(10) 0.0220(10) 0.0200(10) 0.0130(10) 0.0040(10) 0.0050(10)
O3 0.0170(10) 0.0380(10) 0.0220(10) 0.0160(10) 0.0130(10) 0.0170(10)
O4 0.0250(10) 0.059(2) 0.0230(10) 0.0230(10) 0.0140(10) 0.0240(10)
N1 0.0200(10) 0.0280(10) 0.0200(10) 0.0130(10) 0.0110(10) 0.0120(10)
O1w 0.0210(10) 0.0260(10) 0.0190(10) 0.0110(10) 0.0070(10) 0.0060(10)
O2w 0.0430(10) 0.0290(10) 0.0330(10) 0.0240(10) 0.0220(10) 0.0160(10)
O3w 0.035(2) 0.059(2) 0.0270(10) 0.0180(10) 0.0110(10) -0.0010(10)
C1 0.0140(10) 0.0230(10) 0.0170(10) 0.0100(10) 0.0110(10) 0.0100(10)
C2 0.0180(10) 0.0200(10) 0.0150(10) 0.0110(10) 0.0060(10) 0.0050(10)
C3 0.0170(10) 0.026(2) 0.021(2) 0.0140(10) 0.0090(10) 0.0080(10)
C4 0.0160(10) 0.0200(10) 0.0170(10) 0.0090(10) 0.0090(10) 0.0070(10)
C5 0.0220(10) 0.0230(10) 0.020(2) 0.0140(10) 0.0120(10) 0.0100(10)
C6 0.024(2) 0.030(2) 0.024(2) 0.0120(10) 0.0110(10) 0.0060(10)
C7 0.023(2) 0.026(2) 0.026(2) 0.0070(10) 0.0120(10) 0.0080(10)
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
Co1 O1 . 2.179(2) yes
Co1 O2 . 2.147(2) yes
Co1 O3 2_667 2.047(2) yes
Co1 O1w . 2.077(2) yes
Co1 O2w . 2.030(2) yes
Co1 N1 . 2.123(2) yes
O1 C1 . 1.264(3) no
O2 C1 . 1.242(3) no
O3 C5 . 1.270(3) no
O4 C5 . 1.233(3) no
N1 C6 . 1.323(4) no
N1 C7 . 1.332(4) no
C1 C2 . 1.500(3) no
C2 C3 . 1.379(3) no
C2 C4 2_767 1.393(4) no
C3 C4 . 1.389(4) no
C4 C2 2_767 1.393(4) no
C4 C5 . 1.500(3) no
C6 C7 2_776 1.370(4) no
C7 C6 2_776 1.370(4) no
O1w H1w1 . 0.850(10) no
O1w H1w2 . 0.840(10) no
O2w H2w1 . 0.850(10) no
O2w H2w2 . 0.840(10) no
O3w H3w1 . 0.850(10) no
O3w H3w2 . 0.840(10) no
C3 H3 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no