#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012571.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_2012571
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m152
_journal_page_last  m154
_publ_section_title
;
Interpenetrating nets in cis-bis(pyridine-4-carboxylate)nickel(II)
;
loop_
_publ_author_name
  'Lu, Tong-Bu'
  'Luck, Rudy L.'
_chemical_formula_moiety  'C12 H8 N2 Ni1 O4'
_chemical_formula_sum            'C12 H8 N2 Ni O4'
_[local]_cod_chemical_formula_sum_orig 'C12 H8 N2 Ni1 O4'
_chemical_formula_iupac  '[Ni (C6 H4 N O2)2]'
_chemical_formula_weight  302.90
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 43 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, -z+1/4'
  '-x+1/2, y+1/2, -z+3/4'
  '-y, -x, -z+1/2'
  'y, x, -z'
  'y+1/2, -x+1/2, z+1/4'
  '-y+1/2, x+1/2, z+3/4'
_cell_length_a  11.678(3)
_cell_length_b  11.678(2)
_cell_length_c  8.6608(12)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1181.1(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.703
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  .22114(3)  .22114(3)  .5  .0195(2) Uani d S 1 . . Ni
  O1  .1316(2)  .1257(2)  .3159(3)  .0302(5) Uani d . 1 . . O
  O2  .1041(2)  .3091(2)  .3643(3)  .0300(5) Uani d . 1 . . O
  N1  -.1474(2)  .2525(2)  -.0989(3)  .0249(6) Uani d . 1 . . N
  C1  .0862(3)  .2208(3)  .2831(3)  .0251(7) Uani d . 1 . . C
  C2  .0077(3)  .2309(3)  .1439(4)  .0245(7) Uani d . 1 . . C
  C3  -.0441(3)  .1351(3)  .0806(4)  .0274(7) Uani d . 1 . . C
  H3  -.028  .0624  .1187  .033 Uiso calc R 1 . . H
  C4  -.1210(3)  .1493(3)  -.0414(4)  .0261(7) Uani d . 1 . . C
  H4  -.1551  .0848  -.0843  .031 Uiso calc R 1 . . H
  C5  -.0938(3)  .3448(3)  -.0400(4)  .0296(7) Uani d . 1 . . C
  H5  -.1091  .4163  -.0825  .036 Uiso calc R 1 . . H
  C6  -.0163(3)  .3377(3)  .0821(4)  .0301(7) Uani d . 1 . . C
  H6  .0185  .4032  .1211  .036 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  .0208(2)  .0208(2)  .0169(3)  -.00097(18)  -.00042(15)  .00042(15)
  O1  .0311(14)  .0280(13)  .0315(11)  .0010(8)  -.0104(10)  .0049(10)
  O2  .0346(12)  .0306(13)  .0250(11)  .0030(10)  -.0083(11)  -.0051(10)
  N1  .0252(12)  .0260(14)  .0234(13)  -.0002(10)  -.0028(11)  -.0009(11)
  C1  .0224(14)  .0317(16)  .0212(15)  -.0030(12)  .0001(12)  .0041(14)
  C2  .0230(14)  .0274(16)  .0232(14)  .0025(12)  -.0020(13)  -.0002(13)
  C3  .0318(17)  .0252(15)  .0251(15)  .0041(13)  -.0024(14)  .0020(14)
  C4  .0301(17)  .0217(15)  .0265(17)  -.0001(12)  -.0045(12)  -.0018(13)
  C5  .0361(17)  .0211(15)  .0318(17)  .0010(12)  -.0070(15)  .0024(13)
  C6  .0317(17)  .0248(15)  .0339(17)  -.0029(14)  -.0084(15)  -.0005(13)
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 N1 8 2.041(3) ?
  Ni1 N1 3 2.041(3) ?
  Ni1 O2 . 2.074(2) ?
  Ni1 O2 6_556 2.074(2) ?
  Ni1 O1 . 2.208(2) ?
  Ni1 O1 6_556 2.208(2) ?
  Ni1 C1 . 2.452(3) ?
  Ni1 C1 6_556 2.452(3) ?
  O1 C1 . 1.263(4) ?
  O2 C1 . 1.265(4) ?
  N1 C4 . 1.340(4) ?
  N1 C5 . 1.347(4) ?
  N1 Ni1 3_455 2.041(3) ?
  C1 C2 . 1.519(4) ?
  C2 C3 . 1.385(5) ?
  C2 C6 . 1.386(4) ?
  C3 C4 . 1.396(4) ?
  C3 H3 .  .93 ?
  C4 H4 .  .93 ?
  C5 C6 . 1.393(4) ?
  C5 H5 .  .93 ?
  C6 H6 .  .93 ?
_cod_database_code 2012571