#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202532.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_2202532
loop_
_publ_author_name
'Zhang, Xian-Ming'
'Fang, Rui-Qin'
'Wu, Hai-Shun'
'Ng, Seik Weng'
_publ_section_title
;
catena-Poly[[triaquacobalt(II)]-\m-2,3-pyridinedicarboxylato-\k^2^O^2^:O^3^]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1143
_journal_page_last               m1145
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C7 H3 N O4) (H2 O)3]'
_chemical_formula_moiety         '[Co (C7 H3 N O4) (H2 O)3]'
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.082(3)
_cell_length_b                   6.7450(10)
_cell_length_c                   8.467(2)
_cell_measurement_temperature    298(2)
_cell_volume                     918.4(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.011
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2202532
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Co1 0.40344(3) 0.42124(7) 0.50000(8) 0.0205(2) Uani d . 1 . . Co
O1 0.2857(2) 0.5111(4) 0.4437(4) 0.0270(10) Uani d . 1 . . O
O2 0.1518(2) 0.4591(3) 0.4898(5) 0.0270(10) Uani d . 1 . . O
O3 0.0668(2) 0.2884(4) 0.7847(3) 0.0240(10) Uani d . 1 . . O
O4 0.0570(2) 0.0870(4) 0.5801(4) 0.0260(10) Uani d . 1 . . O
O1w 0.4560(2) 0.6767(4) 0.4040(4) 0.0270(10) Uani d D 1 . . O
O2w 0.5235(2) 0.3047(4) 0.5730(4) 0.0230(10) Uani d D 1 . . O
O3w 0.4104(2) 0.5760(5) 0.7089(3) 0.0260(10) Uani d D 1 . . O
N1 0.3301(2) 0.2040(5) 0.6186(4) 0.0200(10) Uani d . 1 . . N
C1 0.2269(2) 0.4193(5) 0.5079(8) 0.0220(10) Uani d . 1 . . C
C2 0.2485(3) 0.2468(6) 0.6107(5) 0.0170(10) Uani d . 1 . . C
C3 0.1893(2) 0.1350(6) 0.6911(5) 0.0190(10) Uani d . 1 . . C
C4 0.0977(2) 0.1767(6) 0.6825(5) 0.0190(10) Uani d . 1 . . C
C5 0.2166(3) -0.0231(6) 0.7800(6) 0.0260(10) Uani d . 1 . . C
C6 0.2994(3) -0.0630(6) 0.7903(6) 0.0260(10) Uani d . 1 . . C
C7 0.3541(3) 0.0533(6) 0.7062(5) 0.0260(10) Uani d . 1 . . C
H1w1 0.489(2) 0.757(5) 0.451(3) 0.033 Uiso d D 1 . . H
H1w2 0.465(2) 0.682(6) 0.3050(10) 0.033 Uiso d D 1 . . H
H2w1 0.536(2) 0.184(2) 0.553(5) 0.028 Uiso d D 1 . . H
H2w2 0.5680(10) 0.373(4) 0.559(5) 0.028 Uiso d D 1 . . H
H3w1 0.393(2) 0.538(6) 0.798(2) 0.031 Uiso d D 1 . . H
H3w2 0.4580(10) 0.629(6) 0.716(4) 0.031 Uiso d D 1 . . H
H5 0.1785 -0.1025 0.8331 0.032 Uiso calc R 1 . . H
H6 0.3186 -0.1667 0.8528 0.032 Uiso calc R 1 . . H
H7 0.4105 0.0241 0.7116 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 0.0168(3) 0.0236(3) 0.0211(3) -0.0015(2) 0.0002(3) 0.0019(3)
O1 0.018(2) 0.029(2) 0.034(2) -0.0020(10) -0.0020(10) 0.0110(10)
O2 0.0180(10) 0.032(2) 0.032(2) 0.0030(10) -0.003(2) 0.011(2)
O3 0.018(2) 0.031(2) 0.023(2) 0.0060(10) 0.0000(10) -0.009(2)
O4 0.021(2) 0.024(2) 0.034(2) 0.0010(10) -0.0050(10) -0.0050(10)
O1w 0.031(2) 0.030(2) 0.022(2) -0.0090(10) 0.0010(10) 0.000(2)
O2w 0.018(2) 0.023(2) 0.028(2) 0.0010(10) -0.0010(10) 0.0020(10)
O3w 0.024(2) 0.032(2) 0.021(2) -0.0060(10) 0.0040(10) -0.001(2)
N1 0.016(2) 0.021(2) 0.022(2) -0.001(2) 0.001(2) 0.001(2)
C1 0.021(2) 0.025(2) 0.020(2) 0.005(2) -0.007(3) -0.013(2)
C2 0.014(2) 0.020(2) 0.017(2) -0.003(2) 0.001(2) -0.002(2)
C3 0.020(2) 0.019(2) 0.017(2) 0.004(2) -0.005(2) -0.005(2)
C4 0.014(2) 0.019(2) 0.023(2) -0.003(2) 0.003(2) 0.008(2)
C5 0.029(3) 0.022(2) 0.029(3) -0.002(2) 0.005(2) -0.001(2)
C6 0.024(3) 0.021(2) 0.034(3) 0.003(2) -0.001(2) 0.009(2)
C7 0.020(3) 0.026(2) 0.031(3) 0.006(2) -0.003(2) -0.003(2)
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 . 2.044(3) yes
Co1 O3 4_554 2.087(3) yes
Co1 O1w . 2.084(3) yes
Co1 O2w . 2.175(3) yes
Co1 O3w . 2.057(3) yes
Co1 N1 . 2.133(3) yes
O1 C1 . 1.255(5) no
O2 C1 . 1.246(4) no
O3 C4 . 1.250(5) no
O4 C4 . 1.244(5) no
N1 C7 . 1.316(5) no
N1 C2 . 1.344(5) no
C1 C2 . 1.494(6) no
C2 C3 . 1.392(6) no
C3 C5 . 1.378(6) no
C3 C4 . 1.502(5) no
C5 C6 . 1.361(5) no
C6 C7 . 1.377(6) no
O1w H1w1 . 0.850(10) no
O1w H1w2 . 0.850(10) no
O2w H2w1 . 0.860(10) no
O2w H2w2 . 0.860(10) no
O3w H3w1 . 0.850(10) no
O3w H3w2 . 0.840(10) no
C5 H5 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no