#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202233.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_2202233
loop_
_publ_author_name
'Yun Chen'
'Ping Liu'
'Jian Wang'
'Wen-Dan Cheng'
_publ_section_title
;
Polymeric aqua(\m~4~-maleato-\k^4^O)pyridylnickel(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m393
_journal_page_last               m395
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Ni (C4 H2 O4) (C5 H5 N) (H2 O)]'
_chemical_formula_moiety         'C9 H9 N Ni O5'
_chemical_formula_sum            'C9 H9 N Ni O5'
_chemical_formula_weight         269.88
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9522(13)
_cell_length_b                   7.5712(5)
_cell_length_c                   7.4092(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1007.06(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.780
_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               2202233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Ni 0.21377(6) 0.2500 0.76154(14) 0.0199(4) Uani d S 1 . . Ni
OW 0.2997(3) 0.2500 0.5693(8) 0.0251(15) Uani d S 1 . . O
N 0.1227(4) 0.2500 0.9358(9) 0.0241(17) Uani d S 1 . . N
C1 0.1293(5) 0.2500 1.1162(12) 0.030(2) Uani d S 1 . . C
H1A 0.1769 0.2500 1.1657 0.036 Uiso calc SR 1 . . H
C5 0.0530(5) 0.2500 0.8700(13) 0.033(2) Uani d S 1 . . C
H5A 0.0467 0.2500 0.7454 0.039 Uiso calc SR 1 . . H
C3 -0.0014(6) 0.2500 1.1621(14) 0.043(3) Uani d S 1 . . C
H3A -0.0428 0.2500 1.2376 0.052 Uiso calc SR 1 . . H
C2 0.0691(5) 0.2500 1.2323(13) 0.034(2) Uani d S 1 . . C
H2A 0.0764 0.2500 1.3565 0.041 Uiso calc SR 1 . . H
C4 -0.0099(6) 0.2500 0.9770(14) 0.044(3) Uani d S 1 . . C
H4A -0.0571 0.2500 0.9253 0.053 Uiso calc SR 1 . . H
HWA 0.289(4) 0.332(9) 0.503(9) 0.06(3) Uiso d . 1 . . H
O2 0.3425(2) 0.5621(6) 1.1137(6) 0.0285(10) Uani d . 1 . . O
C6 0.3246(3) 0.4544(8) 0.9931(8) 0.0192(13) Uani d . 1 . . C
C7 0.3873(3) 0.3375(8) 0.9326(7) 0.0229(13) Uani d . 1 . . C
H7A 0.4302 0.3931 0.8912 0.028 Uiso calc R 1 . . H
O1 0.2609(2) 0.4447(6) 0.9216(6) 0.0274(10) Uani d . 1 . . O
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
Ni 0.0159(6) 0.0217(5) 0.0220(6) 0.000 0.0001(5) 0.000
OW 0.020(3) 0.031(4) 0.024(3) 0.000 0.001(3) 0.000
N 0.026(4) 0.022(4) 0.024(4) 0.000 0.005(3) 0.000
C1 0.025(5) 0.043(6) 0.022(5) 0.000 -0.007(4) 0.000
C5 0.022(5) 0.053(6) 0.022(5) 0.000 -0.004(4) 0.000
C3 0.035(6) 0.056(7) 0.038(6) 0.000 0.014(5) 0.000
C2 0.043(5) 0.039(5) 0.021(5) 0.000 -0.006(5) 0.000
C4 0.024(5) 0.073(8) 0.035(6) 0.000 0.001(5) 0.000
O2 0.024(2) 0.028(2) 0.034(2) 0.003(2) -0.0040(19) -0.011(2)
C6 0.019(3) 0.017(3) 0.021(3) -0.006(2) 0.001(3) -0.001(3)
C7 0.017(3) 0.028(3) 0.024(3) -0.006(3) 0.006(2) 0.001(3)
O1 0.019(2) 0.024(2) 0.039(3) 0.0002(19) -0.0032(19) -0.012(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
Ni O2 8_655 2.060(4) yes
Ni O2 2_564 2.060(4) yes
Ni O1 . 2.072(4) yes
Ni O1 7_565 2.072(4) yes
Ni N . 2.083(7) yes
Ni OW . 2.100(6) yes
OW HWA . 0.82(7) no
N C1 . 1.342(11) no
N C5 . 1.344(11) no
C1 C2 . 1.381(13) no
C1 H1A . 0.9300 no
C5 C4 . 1.379(13) no
C5 H5A . 0.9300 no
C3 C2 . 1.369(14) no
C3 C4 . 1.380(14) no
C3 H3A . 0.9300 no
C2 H2A . 0.9300 no
C4 H4A . 0.9300 no
O2 C6 . 1.252(7) no
O2 Ni 2_565 2.060(4) no
C6 O1 . 1.263(6) no
C6 C7 . 1.500(8) no
C7 C7 7_565 1.325(12) no
C7 H7A . 0.9300 no