#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012609.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_2012609
loop_
_publ_author_name
'Wu, Chuan-De'
'Lu, Can-Zhong'
'Yu, Ya-Qin'
'Zhuang, Hong-Hui'
'Huang, Jin-Shun'
_publ_section_title
;
catena-Poly[[bis[tetraaquacobalt(II)-\m-4,4'-bipyridine-\k^2^N:N']]
benzene-1,2,4,5-tetracarboxylate(4-) dihydrate]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m197
_journal_page_last               m198
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Co2 (C10 H8 N2)2 (H2 O)8] (C10 H2 O8) , 2H2 O'
_chemical_formula_moiety         '2C10 H16 Co N2 O4 2+ , C10 H2 O8 4- , 2H2 O'
_chemical_formula_sum            'C30 H38 Co2 N4 O18'
_chemical_formula_weight         860.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.4760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0909(4)
_cell_length_b                   11.34660(10)
_cell_length_c                   15.6407(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3549.20(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.610
_[local]_cod_cif_authors_sg_H-M  'C 2/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               2012609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 .5000 .00017(6) .2500 .0243(2) Uani d S 1 . . Co
Co2 .2500 -.2500 .5000 .0262(2) Uani d S 1 . . Co
O1 .21289(15) -.3873(3) .4256(2) .0467(8) Uani d . 1 . . O
H1A .1915 -.4313 .4543 .070 Uiso calc R 1 . . H
H1B .2364 -.4290 .3889 .070 Uiso d R 1 . . H
O2 .39327(13) -.0092(2) .22512(17) .0343(6) Uani d . 1 . . O
H2A .3829 -.0064 .1732 .051 Uiso calc R 1 . . H
H2B .3650 .0104 .2531 .051 Uiso d R 1 . . H
O3 .50956(13) -.0050(2) .11931(16) .0353(6) Uani d . 1 . . O
H3B .5318 .0515 .1060 .053 Uiso calc R 1 . . H
H3A .4752 -.0157 .0880 .053 Uiso d R 1 . . H
O4 .27910(16) -.1715(3) .38541(19) .0495(8) Uani d . 1 . . O
H4B .2845 -.1005 .3929 .074 Uiso calc R 1 . . H
H4A .2568 -.2019 .3343 .074 Uiso d R 1 . . H
O5 .08718(13) -.6592(2) .55844(19) .0383(7) Uani d . 1 . . O
O6 .11521(13) -.5317(2) .45967(19) .0381(7) Uani d . 1 . . O
O7 .20436(15) -.5620(2) .67514(18) .0389(7) Uani d . 1 . . O
O8 .22173(17) -.7441(3) .72660(18) .0484(8) Uani d . 1 . . O
O101 .28888(18) -.5089(3) .3184(2) .0518(8) Uani d . 1 . . O
H10A .2634 -.4771 .2626 .083(19) Uiso d G 1 . . H
H10B .2837 -.5912 .3098 .09(2) Uiso d G 1 . . H
C1 .5563(2) .2506(4) .2538(3) .0469(12) Uani d . 1 . . C
H1C .5965 .2097 .2568 .056 Uiso calc R 1 . . H
C2 .5498(2) -.2493(3) .2202(3) .0422(11) Uani d . 1 . . C
H2C .5848 -.2080 .1991 .051 Uiso calc R 1 . . H
C3 .0351(2) -.1549(4) .4961(3) .0481(12) Uani d . 1 . . C
H3C -.0038 -.1988 .4980 .058 Uiso calc R 1 . . H
C4 .1499(2) -.0396(4) .4841(3) .0498(12) Uani d . 1 . . C
H4C .1891 .0019 .4780 .060 Uiso calc R 1 . . H
C5 .21783(19) -.6702(4) .6674(2) .0323(9) Uani d . 1 . . C
C6 .0918(2) .0239(4) .4892(4) .0519(13) Uani d . 1 . . C
H6A .0931 .1058 .4879 .062 Uiso calc R 1 . . H
C7 .5585(2) .3720(4) .2536(4) .0499(12) Uani d . 1 . . C
H7A .5994 .4107 .2558 .060 Uiso calc R 1 . . H
C8 .0955(2) -.2118(4) .4933(3) .0481(12) Uani d . 1 . . C
H8A .0959 -.2937 .4955 .058 Uiso calc R 1 . . H
C9 .5517(2) -.3699(4) .2194(3) .0414(10) Uani d . 1 . . C
H9A .5875 -.4088 .1985 .050 Uiso calc R 1 . . H
C10 .12666(18) -.6200(3) .5093(2) .0269(8) Uani d . 1 . . C
C11 .23237(18) -.7127(3) .5800(2) .0246(8) Uani d . 1 . . C
C12 .19192(17) -.6834(3) .5059(2) .0251(8) Uani d . 1 . . C
C13 .03188(19) -.0328(4) .4963(3) .0342(9) Uani d . 1 . . C
C14 .21005(18) -.7209(3) .4265(2) .0270(8) Uani d . 1 . . C
H14A .1831 -.7012 .3769 .032 Uiso calc R 1 . . H
C15 .5000 .4359(5) .2500 .0366(13) Uani d S 1 . . C
C16 .5000 -.4342(5) .2500 .0347(13) Uani d S 1 . . C
N1 .15326(16) -.1565(3) .4876(2) .0345(8) Uani d . 1 . . N
N2 .5000 -.1881(4) .2500 .0341(11) Uani d S 1 . . N
N3 .5000 .1886(4) .2500 .0333(11) Uani d S 1 . . N
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 .0276(4) .0175(4) .0288(4) .000 .0078(3) .000
Co2 .0255(4) .0231(4) .0303(4) .0008(3) .0041(3) -.0009(3)
O1 .0427(17) .0419(18) .0566(19) -.0034(14) .0102(14) -.0168(15)
O2 .0316(14) .0398(16) .0325(14) -.0007(12) .0078(11) -.0012(12)
O3 .0357(15) .0396(16) .0314(14) -.0130(12) .0072(11) .0017(12)
O4 .065(2) .0431(18) .0407(17) -.0040(16) .0067(15) .0037(14)
O5 .0334(15) .0342(16) .0498(17) .0071(12) .0168(13) .0059(13)
O6 .0293(14) .0365(16) .0493(17) .0117(12) .0078(12) .0102(13)
O7 .0512(18) .0283(15) .0390(16) .0033(13) .0130(13) -.0086(12)
O8 .069(2) .0458(18) .0314(16) .0172(16) .0109(14) .0075(14)
O101 .060(2) .043(2) .052(2) .0065(17) .0061(16) .0031(16)
C1 .035(2) .023(2) .084(4) .0018(18) .015(2) -.006(2)
C2 .048(3) .023(2) .060(3) .0003(19) .026(2) .0016(19)
C3 .029(2) .033(2) .084(4) -.0032(18) .009(2) -.011(2)
C4 .026(2) .038(3) .086(4) .0045(18) .009(2) .017(2)
C5 .031(2) .035(2) .031(2) .0048(17) .0054(16) .0004(17)
C6 .034(2) .024(2) .098(4) .0036(18) .007(2) .013(2)
C7 .040(3) .022(2) .090(4) -.0069(19) .015(2) -.005(2)
C8 .034(2) .030(2) .081(3) .0034(18) .007(2) -.013(2)
C9 .042(2) .025(2) .061(3) .0009(18) .024(2) -.0060(19)
C10 .0274(19) .0209(18) .033(2) .0056(15) .0039(16) -.0044(15)
C11 .0279(19) .0178(17) .0290(19) .0025(14) .0078(15) -.0004(14)
C12 .0216(17) .0201(18) .0342(19) .0017(14) .0058(15) .0013(15)
C13 .027(2) .033(2) .043(2) .0011(17) .0029(17) .0002(17)
C14 .0276(19) .0259(19) .0269(18) .0056(15) -.0009(14) .0036(15)
C15 .043(3) .025(3) .044(3) .000 .012(3) .000
C16 .040(3) .026(3) .041(3) .000 .012(3) .000
N1 .0282(17) .0315(19) .044(2) .0030(14) .0030(14) -.0005(15)
N2 .044(3) .021(2) .040(3) .000 .016(2) .000
N3 .040(3) .017(2) .044(3) .000 .011(2) .000
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 O3 2_655 2.072(3) no
Co1 O3 . 2.072(3) yes
Co1 N2 . 2.136(4) yes
Co1 N3 . 2.138(4) yes
Co1 O2 . 2.145(3) yes
Co1 O2 2_655 2.145(3) no
Co2 O1 . 2.043(3) yes
Co2 O1 7_546 2.043(3) no
Co2 O4 7_546 2.133(3) no
Co2 O4 . 2.133(3) yes
Co2 N1 . 2.207(3) yes
Co2 N1 7_546 2.207(3) no
O1 H1A . .8200 no
O1 H1B . .9107 no
O2 H2A . .8200 no
O2 H2B . .7822 no
O3 H3B . .8200 no
O3 H3A . .8164 no
O4 H4B . .8200 no
O4 H4A . .9440 no
O5 C10 . 1.238(4) no
O6 C10 . 1.275(4) no
O7 C5 . 1.265(5) no
O8 C5 . 1.247(5) no
O101 H10A . 1.033 no
O101 H10B . .9482 no
C1 N3 . 1.328(5) no
C1 C7 . 1.379(6) no
C1 H1C . .9300 no
C2 N2 . 1.338(5) no
C2 C9 . 1.369(6) no
C2 H2C . .9300 no
C3 C8 . 1.379(6) no
C3 C13 . 1.387(6) no
C3 H3C . .9300 no
C4 N1 . 1.329(6) no
C4 C6 . 1.381(6) no
C4 H4C . .9300 no
C5 C11 . 1.504(5) no
C6 C13 . 1.378(6) no
C6 H6A . .9300 no
C7 C15 . 1.377(5) no
C7 H7A . .9300 no
C8 N1 . 1.329(5) no
C8 H8A . .9300 no
C9 C16 . 1.391(5) no
C9 H9A . .9300 no
C10 C12 . 1.501(5) no
C11 C12 . 1.391(5) no
C11 C14 7_536 1.392(5) no
C12 C14 . 1.394(5) no
C13 C13 5_556 1.495(8) no
C14 C11 7_536 1.392(5) no
C14 H14A . .9300 no
C15 C7 2_655 1.377(5) no
C15 C16 1_565 1.473(8) no
C16 C9 2_655 1.391(5) no
C16 C15 1_545 1.473(8) no
N2 C2 2_655 1.338(5) no
N3 C1 2_655 1.328(5) no