#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202379.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_2202379
loop_
_publ_author_name
'Yang, Shi-Yao'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Ng, Seik Weng'
_publ_section_title
;
 On the number of lattice water molecules in the open-framework coordination
 compound,
 bis(1,2,4,5-benzenetetracarboxylato)dihydroxytetraaquapentacobalt(II)
 x hydrate, and the crystal structure of the isomorphous decahydrated
 zinc(II) analog
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m921
_journal_page_last               m923
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn5 (OH)2 (C10 H2 O8)2 (H2 O)4].10(H2 O)'
_chemical_formula_moiety         '[Zn5 (OH)2 (C10 H2 O8)2 (H2 O)4], 10(H2 O)'
_chemical_formula_sum            'C20 H34 O32 Zn5'
_chemical_formula_weight         1113.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.9930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4087(3)
_cell_length_b                   16.4236(6)
_cell_length_c                   14.5347(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1761.80(10)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.099
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2202379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 0.5000 0.5000 0.5000 0.0151(2) Uani d S 1 . . Zn
Zn2 0.22160(10) 0.48192(5) 0.68087(5) 0.0212(2) Uani d . 1 . . Zn
Zn3 0.80870(10) 0.62723(5) 0.52090(5) 0.0206(2) Uani d . 1 . . Zn
O1 0.5300(7) 0.8410(3) 0.9574(3) 0.0320(10) Uani d . 1 . . O
O2 0.4826(7) 0.8947(3) 0.8167(3) 0.0290(10) Uani d . 1 . . O
O3 1.1222(6) 0.8138(3) 0.9397(4) 0.0370(10) Uani d . 1 . . O
O4 0.8962(6) 0.9041(3) 0.9191(3) 0.0250(10) Uani d . 1 . . O
O5 0.9763(6) 0.5870(3) 0.6284(3) 0.0270(10) Uani d . 1 . . O
O6 1.0728(6) 0.5496(3) 0.7671(3) 0.0230(10) Uani d . 1 . . O
O7 0.4217(7) 0.5705(4) 0.7169(4) 0.0400(10) Uani d . 1 . . O
O8 0.5986(6) 0.5843(3) 0.6027(3) 0.0220(10) Uani d . 1 . . O
O9 0.2460(6) 0.4826(3) 0.5465(3) 0.0180(10) Uani d . 1 . . O
O1w 0.8420(10) 0.7587(5) 0.5717(5) 0.073(2) Uani d . 1 . . O
O2w 0.3799(8) 0.4070(3) 0.7644(4) 0.0440(10) Uani d . 1 . . O
O3w 0.7530(10) 0.9253(5) 0.6824(5) 0.076(2) Uani d U 1 . . O
O4w 0.142(2) 0.0994(7) 0.5710(7) 0.119(4) Uani d U 1 . . O
O5w 0.219(2) 0.7697(8) 0.6310(10) 0.144(4) Uani d U 1 . . O
O6w 0.775(2) 0.0433(9) 0.5430(10) 0.159(5) Uani d U 1 . . O
O7w 0.491(2) 0.8410(10) 0.5490(10) 0.192(6) Uani d U 1 . . O
C1 0.6693(8) 0.7803(4) 0.8356(4) 0.0170(10) Uani d . 1 . . C
C2 0.8569(9) 0.7747(4) 0.8524(4) 0.0190(10) Uani d . 1 . . C
C3 0.9465(8) 0.7105(4) 0.8128(4) 0.0200(10) Uani d . 1 . . C
C4 0.8561(8) 0.6545(4) 0.7552(4) 0.0160(10) Uani d . 1 . . C
C5 0.6673(8) 0.6597(4) 0.7401(4) 0.0170(10) Uani d . 1 . . C
C6 0.5770(8) 0.7216(4) 0.7805(4) 0.0190(10) Uani d . 1 . . C
C7 0.5541(8) 0.8457(4) 0.8741(5) 0.0210(10) Uani d . 1 . . C
C8 0.9656(9) 0.8363(4) 0.9080(4) 0.0210(10) Uani d . 1 . . C
C9 0.9719(8) 0.5921(4) 0.7137(4) 0.0190(10) Uani d . 1 . . C
C10 0.5544(9) 0.5993(4) 0.6810(4) 0.0200(10) Uani d . 1 . . C
H9 0.1638 0.5240 0.5180 0.021 Uiso calc R 1 . . H
H1w1 0.7807 0.7975 0.5446 0.050 Uiso d . 1 . . H
H1w2 0.9281 0.7789 0.6069 0.050 Uiso d . 1 . . H
H2w1 0.3648 0.3578 0.7809 0.050 Uiso d . 1 . . H
H2w2 0.3587 0.4387 0.8082 0.050 Uiso d . 1 . . H
H3w1 0.6984 0.9477 0.7250 0.050 Uiso d . 1 . . H
H3w2 0.7742 0.9611 0.6421 0.050 Uiso d . 1 . . H
H4w1 0.2347 0.0756 0.5528 0.050 Uiso d . 1 . . H
H4w2 0.0574 0.0636 0.5744 0.050 Uiso d . 1 . . H
H5w1 0.2518 0.7269 0.6015 0.050 Uiso d . 1 . . H
H5w2 0.2106 0.8089 0.5898 0.050 Uiso d . 1 . . H
H6w1 0.6645 0.0254 0.5282 0.050 Uiso d . 1 . . H
H6w2 0.7988 0.0748 0.4971 0.050 Uiso d . 1 . . H
H7w1 0.5163 0.8767 0.5065 0.050 Uiso d . 1 . . H
H7w2 0.5243 0.8649 0.6015 0.050 Uiso d . 1 . . H
H3 1.0712 0.7054 0.8258 0.024 Uiso calc R 1 . . H
H6 0.4514 0.7244 0.7708 0.023 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
Zn1 0.0154(5) 0.0132(5) 0.0166(5) -0.0022(4) 0.0015(4) 0.0011(4)
Zn2 0.0205(4) 0.0209(4) 0.0233(4) -0.0041(3) 0.0079(3) -0.0062(3)
Zn3 0.0150(4) 0.0271(4) 0.0196(4) -0.0015(3) 0.0002(3) 0.0045(3)
O1 0.028(3) 0.044(3) 0.024(3) 0.019(2) 0.009(2) -0.003(2)
O2 0.031(3) 0.026(3) 0.032(3) 0.011(2) 0.007(2) 0.001(2)
O3 0.016(3) 0.028(3) 0.063(4) 0.006(2) -0.015(2) -0.024(3)
O4 0.022(2) 0.018(2) 0.034(3) 0.000(2) 0.000(2) -0.013(2)
O5 0.027(3) 0.037(3) 0.017(2) 0.016(2) -0.003(2) -0.005(2)
O6 0.022(2) 0.023(2) 0.024(2) 0.007(2) 0.001(2) -0.002(2)
O7 0.034(3) 0.053(4) 0.033(3) -0.028(3) 0.015(2) -0.020(3)
O8 0.020(2) 0.028(3) 0.017(2) -0.014(2) 0.004(2) -0.008(2)
O9 0.014(2) 0.020(2) 0.019(2) 0.001(2) 0.004(2) 0.000(2)
O1w 0.081(5) 0.068(5) 0.065(5) 0.010(4) -0.014(4) -0.007(4)
O2w 0.041(3) 0.038(3) 0.053(4) 0.004(3) -0.001(3) 0.009(3)
O3w 0.066(4) 0.098(5) 0.067(4) 0.013(4) 0.023(4) 0.016(4)
O4w 0.130(7) 0.123(7) 0.105(6) 0.000(6) 0.006(6) -0.001(6)
O5w 0.129(7) 0.139(8) 0.160(8) 0.007(7) -0.002(7) -0.009(7)
O6w 0.175(9) 0.158(9) 0.147(8) -0.007(7) 0.028(7) 0.018(7)
O7w 0.210(10) 0.190(10) 0.179(9) 0.001(8) 0.015(8) -0.009(8)
C1 0.016(3) 0.019(3) 0.015(3) 0.000(3) 0.001(2) -0.001(3)
C2 0.020(3) 0.017(3) 0.020(3) 0.001(3) 0.002(3) -0.007(3)
C3 0.010(3) 0.021(3) 0.029(4) 0.001(3) 0.000(3) -0.006(3)
C4 0.018(3) 0.014(3) 0.015(3) -0.001(2) 0.005(2) 0.000(2)
C5 0.021(3) 0.014(3) 0.017(3) -0.003(3) 0.004(2) -0.003(2)
C6 0.005(3) 0.027(4) 0.026(3) 0.003(3) 0.001(2) -0.003(3)
C7 0.012(3) 0.023(3) 0.027(4) -0.003(3) 0.003(3) -0.005(3)
C8 0.020(3) 0.023(4) 0.022(3) -0.005(3) 0.009(3) -0.006(3)
C9 0.012(3) 0.018(3) 0.025(3) -0.006(2) -0.001(3) -0.007(3)
C10 0.022(3) 0.014(3) 0.023(3) 0.007(3) 0.001(3) -0.005(3)
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
Zn1 O4 2_646 2.072(4) yes
Zn1 O4 4_575 2.072(4) no
Zn1 O9 . 2.074(4) yes
Zn1 O9 3_666 2.074(4) no
Zn1 O8 . 2.119(4) yes
Zn1 O8 3_666 2.119(4) no
Zn2 O2 2_546 2.086(5) yes
Zn2 O5 1_455 2.573(5) yes
Zn2 O6 1_455 2.064(4) yes
Zn2 O7 . 2.111(5) yes
Zn2 O9 . 1.977(4) yes
Zn2 O2w . 2.029(6) yes
Zn3 O1 4_675 2.019(5) yes
Zn3 O3 4_575 1.990(5) yes
Zn3 O5 . 2.021(5) yes
Zn3 O8 . 2.158(4) yes
Zn3 O9 3_666 2.076(4) yes
Zn3 O1w . 2.288(8) yes
O1 C7 . 1.241(8) no
O2 C7 . 1.244(8) no
O3 C8 . 1.265(8) no
O4 C8 . 1.244(8) no
O5 C9 . 1.245(8) no
O6 C9 . 1.245(8) no
O7 C10 . 1.246(8) no
O8 C10 . 1.236(8) no
C1 C2 . 1.393(9) no
C1 C6 . 1.394(9) no
C1 C7 . 1.509(9) no
C2 C3 . 1.396(9) no
C2 C8 . 1.487(9) no
C3 C4 . 1.378(9) no
C4 C5 . 1.400(9) no
C4 C9 . 1.496(9) no
C5 C6 . 1.376(9) no
C5 C10 . 1.516(9) no
O9 H9 . 0.98 no
O1w H1w1 . 0.86 no
O1w H1w2 . 0.85 no
O2w H2w1 . 0.85 no
O2w H2w2 . 0.85 no
O3w H3w1 . 0.85 no
O3w H3w2 . 0.86 no
O4w H4w1 . 0.86 no
O4w H4w2 . 0.86 no
O5w H5w1 . 0.87 no
O5w H5w2 . 0.88 no
O6w H6w1 . 0.88 no
O6w H6w2 . 0.87 no
O7w H7w1 . 0.89 no
O7w H7w2 . 0.87 no
C3 H3 . 0.93 no
C6 H6 . 0.93 no