#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202233.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
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m393
_journal_page_last  m395
_publ_section_title
;
Polymeric aqua(\m~4~-maleato-\k^4^O)pyridylnickel(II)
;
loop_
_publ_author_name
  'Yun Chen'
  'Ping Liu'
  'Jian Wang'
  'Wen-Dan Cheng'
_chemical_formula_moiety  'C9 H9 N Ni O5'
_chemical_formula_sum  'C9 H9 N Ni O5'
_chemical_formula_iupac  'Ni (C4 H2 O4) (C5 H5 N) (H2 O)]'
_chemical_formula_weight  269.88
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
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'
_cell_length_a  17.9522(13)
_cell_length_b  7.5712(5)
_cell_length_c  7.4092(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1007.06(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.780
_diffrn_ambient_temperature  293(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