#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202349.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_2202349
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m734
_journal_page_last  m735
_publ_section_title
;
Polymeric tetraaqua(1,2,4,5-benzenetetracarboxylato)(pyrazine)dinickel(II)
dihydrate
;
loop_
_publ_author_name
  'Yang, Shi-Yao'
  'Long, La-Sheng'
  'Huang, Rong-Bin'
  'Zheng, Lan-Sun'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C14 H14 N2 Ni2 O12, 2H2 O1'
_chemical_formula_sum  'C14 H18 N2 Ni2 O14'
_chemical_formula_iupac  '[Ni2 (C10 H2 O8) (C4 H4 N2) (H2 O)4], 2H2 O'
_chemical_formula_weight  555.72
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.2005(5)
_cell_length_b  8.0322(5)
_cell_length_c  9.3735(6)
_cell_angle_alpha  96.1750(10)
_cell_angle_beta  101.8720(10)
_cell_angle_gamma  116.2450(10)
_cell_volume  463.50(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.991
_diffrn_ambient_temperature  298(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
  Ni1 0.60108(8) 0.81218(8) 0.67559(6) 0.0110(2) Uani d . 1 . . Ni
  O1 0.6582(5) 0.5750(5) 0.6851(4) 0.0170(10)
  Uani d . 1 . . O
  O2 0.8599(5) 0.8424(4) 0.8517(4) 0.0180(10)
  Uani d . 1 . . O
  O3 0.5956(5) 0.2995(5) 1.1964(4) 0.0210(10)
  Uani d . 1 . . O
  O4 0.9037(5) 0.3347(6) 1.3403(4) 0.0280(10)
  Uani d . 1 . . O
  N1 0.8301(6) 0.9266(6) 0.5624(4) 0.0180(10)
  Uani d . 1 . . N
  O1w 0.3494(5) 0.7163(5) 0.4853(4) 0.0180(10)
  Uani d D 1 . . O
  O2w 0.6017(6) 1.0632(5) 0.7309(4) 0.0230(10)
  Uani d D 1 . . O
  O3w 1.3406(7) 1.0949(7) 0.8959(5) 0.0400(10)
  Uani d D 1 . . O
  C1 0.8069(7) 0.6716(6) 0.8048(5) 0.0150(10)
  Uani d . 1 . . C
  C2 0.9098(7) 0.5810(6) 0.9020(5) 0.0150(10)
  Uani d . 1 . . C
  C3 0.8153(7) 0.5061(6) 1.0095(5) 0.0150(10)
  Uani d U 1 . . C
  C4 0.9005(7) 0.4241(7) 1.1087(5) 0.0170(10)
  Uani d . 1 . . C
  C5 0.7944(7) 0.3455(7) 1.2247(5) 0.0170(10)
  Uani d . 1 . . C
  C6 1.0016(8) 1.0989(7) 0.6229(6) 0.0220(10)
  Uani d . 1 . . C
  C7 0.8302(8) 0.8267(7) 0.4382(5) 0.0210(10)
  Uani d . 1 . . C
  H1w1 0.242(6) 0.689(7) 0.519(6) 0.021 Uiso d D 1 . . H
  H1w2 0.309(8) 0.607(4) 0.433(5) 0.021 Uiso d D 1 . . H
  H2w1 0.520(8) 1.076(8) 0.779(6) 0.028 Uiso d D 1 . . H
  H2w2 0.620(9) 1.135(7) 0.669(5) 0.028 Uiso d D 1 . . H
  H3w1 1.222(6) 1.021(8) 0.911(8) 0.047 Uiso d D 1 . . H
  H3w2 1.418(9) 1.163(8) 0.983(3) 0.047 Uiso d D 1 . . H
  H3 0.6903 0.5105 1.0160 0.018 Uiso calc R 1 . . H
  H6 1.0065 1.1707 0.7097 0.026 Uiso calc R 1 . . H
  H7 0.7149 0.7059 0.3932 0.025 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
  Ni1 0.0108(3) 0.0142(3) 0.0113(3) 0.0073(2) 0.0052(2) 0.0062(2)
  O1 0.015(2) 0.022(2) 0.016(2) 0.0100(10)
  0.0010(10)
  0.0040(10)
  O2 0.020(2) 0.018(2) 0.018(2) 0.0110(10)
  0.0040(10)
  0.0050(10)
  O3 0.016(2) 0.035(2) 0.021(2) 0.014(2) 0.0110(10)
  0.016(2)
  O4 0.020(2) 0.053(2) 0.021(2) 0.021(2) 0.010(2) 0.021(2)
  N1 0.015(2) 0.022(2) 0.019(2) 0.008(2) 0.007(2) 0.008(2)
  O1w 0.017(2) 0.022(2) 0.016(2) 0.0100(10)
  0.0050(10)
  0.0040(10)
  O2w 0.032(2) 0.023(2) 0.025(2) 0.018(2) 0.015(2) 0.011(2)
  O3w 0.030(2) 0.057(3) 0.023(2) 0.017(2) 0.007(2) -0.005(2)
  C1 0.011(2) 0.021(2) 0.014(2) 0.008(2) 0.006(2) 0.009(2)
  C2 0.013(2) 0.019(2) 0.017(2) 0.011(2) 0.004(2) 0.005(2)
  C3 0.019(2) 0.013(2) 0.023(2) 0.011(2) 0.009(2) 0.014(2)
  C4 0.014(2) 0.021(2) 0.018(2) 0.008(2) 0.009(2) 0.008(2)
  C5 0.018(2) 0.022(2) 0.017(2) 0.012(2) 0.009(2) 0.008(2)
  C6 0.022(2) 0.024(2) 0.018(2) 0.010(2) 0.008(2) 0.004(2)
  C7 0.017(2) 0.022(2) 0.019(2) 0.006(2) 0.006(2) 0.002(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
  Ni1 O1 . 2.126(3) yes
  Ni1 O2 . 2.123(3) yes
  Ni1 O3 2_667 2.014(3) yes
  Ni1 O1w . 2.049(3) yes
  Ni1 O2w . 2.025(4) yes
  Ni1 N1 . 2.068(4) yes
  O1 C1 . 1.262(6) no
  O2 C1 . 1.248(6) no
  O3 C5 . 1.269(5) no
  O4 C5 . 1.237(6) no
  N1 C6 . 1.339(6) no
  N1 C7 . 1.341(6) no
  C1 C2 . 1.500(6) no
  C2 C3 . 1.375(6) no
  C2 C4 2_767 1.408(6) no
  C3 C4 . 1.389(6) no
  C4 C2 2_767 1.408(6) no
  C4 C5 . 1.493(6) no
  C6 C7 2_776 1.367(7) no
  C7 C6 2_776 1.367(7) no
  O1w H1w1 . 0.840(10)
  no
  O1w H1w2 . 0.850(10)
  no
  O2w H2w1 . 0.850(10)
  no
  O2w H2w2 . 0.850(10)
  no
  O3w H3w1 . 0.850(10)
  no
  O3w H3w2 . 0.850(10)
  no
  C3 H3 . 0.93 no
  C6 H6 . 0.93 no
  C7 H7 . 0.93 no
_cod_database_code 2202349