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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014693.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_2014693
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m117
_journal_page_last  m118
_publ_section_title
;
The two-dimensional coordination polymer
poly[[bis(3-methylpyridine)cadmium(II)]-tetra-\m-cyano-nickel(II)]
;
loop_
_publ_author_name
  'Ayg\"un, Muhittin'
  'Utlu, G\"okhan'
  'G\"ok\,ce, Ayta\,c G\"urhan'
  'Aky\"uz, Sevim'
  '\"Ozbey, S\"uheyla'
_chemical_formula_moiety  'C16 H14 Cd N6 Ni'
_chemical_formula_sum  'C16 H14 Cd N6 Ni'
_chemical_formula_iupac  '[Cd Ni (C N)4 (C6 H7 N)2]'
_chemical_formula_weight  461.44
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z'
_cell_length_a  16.5198(16)
_cell_length_b  7.3512(7)
_cell_length_c  7.6309(6)
_cell_angle_alpha  90.00
_cell_angle_beta  107.060(10)
_cell_angle_gamma  90.00
_cell_volume  885.92(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.730
_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
  Cd1 0.0000 0.0000 0.0000 0.02228(18) Uani d S 1 . . Cd
  Ni1 0.0000 0.5000 -0.5000 0.0199(2) Uani d S 1 . . Ni
  N1 -0.14144(19) 0.0000 -0.0069(4) 0.0326(6) Uani d S 1 . . N
  N2 -0.02489(17) 0.2183(3) -0.2346(3) 0.0393(5) Uani d . 1 . . N
  C1 -0.2023(3) 0.0000 -0.1650(6) 0.0484(10) Uani d S 1 . . C
  H1 -0.1875 0.0000 -0.2736 0.046(16) Uiso d SR 1 . . H
  C2 -0.2868(3) 0.0000 -0.1739(7) 0.0628(14) Uani d S 1 . . C
  H2 -0.3282 0.0000 -0.2869 0.09(2) Uiso d SR 1 . . H
  C3 -0.3095(3) 0.0000 -0.0147(7) 0.0516(11) Uani d S 1 . . C
  H3 -0.3664 0.0000 -0.0188 0.09(2) Uiso d SR 1 . . H
  C4 -0.2478(3) 0.0000 0.1496(8) 0.0405(11) Uani d S 1 . . C
  C5 -0.1641(2) 0.0000 0.1464(5) 0.0378(8) Uani d S 1 . . C
  H5 -0.1215 0.0000 0.2577 0.051(13) Uiso d SR 1 . . H
  C6 -0.2670(4) 0.0000 0.3295(10) 0.072(2) Uani d S 1 . . C
  H6A -0.2150 0.0000 0.4277 0.109 Uiso calc SR 1 . . H
  H6B -0.2992 -0.1066 0.3381 0.109 Uiso calc PR 0.50 . . H
  H6C -0.2992 0.1066 0.3381 0.109 Uiso calc PR 0.50 . . H
  C7 -0.01635(16) 0.3228(3) -0.3393(3) 0.0265(5) Uani d . 1 . . C
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
  Cd1 0.0332(3) 0.0169(2) 0.0209(2) 0.000 0.01449(17) 0.000
  Ni1 0.0299(4) 0.0146(3) 0.0174(3) 0.000 0.0105(3) 0.000
  N1 0.0357(15) 0.0353(16) 0.0289(14) 0.000 0.0126(12) 0.000
  N2 0.0541(14) 0.0308(12) 0.0379(12) 0.0023(11) 0.0213(11) 0.0095(11)
  C1 0.046(2) 0.068(3) 0.0303(18) 0.000 0.0099(17) 0.000
  C2 0.040(2) 0.093(4) 0.045(2) 0.000 -0.003(2) 0.000
  C3 0.0312(19) 0.061(3) 0.062(3) 0.000 0.0129(19) 0.000
  C4 0.039(2) 0.040(2) 0.049(3) 0.000 0.023(2) 0.000
  C5 0.0356(19) 0.049(2) 0.0316(17) 0.000 0.0148(15) 0.000
  C6 0.058(4) 0.108(6) 0.067(4) 0.000 0.043(3) 0.000
  C7 0.0356(12) 0.0209(11) 0.0252(10) 0.0022(9) 0.0123(9) 0.0007(9)
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
  Cd1 N1 . 2.322(3) y
  Cd1 N1 5 2.322(3) ?
  Cd1 N2 6 2.349(2) ?
  Cd1 N2 2 2.349(2) ?
  Cd1 N2 5 2.349(2) ?
  Cd1 N2 . 2.349(2) ?
  Ni1 C7 6_565 1.863(2) ?
  Ni1 C7 2_554 1.863(2) ?
  Ni1 C7 . 1.863(2) y
  Ni1 C7 5_564 1.863(2) ?
  N1 C1 . 1.324(5) ?
  N1 C5 . 1.329(5) ?
  N2 C7 . 1.146(3) y
  C1 C2 . 1.378(7) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.373(7) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.365(8) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.390(6) ?
  C4 C6 . 1.497(11) ?
  C5 H5 . 0.9301 ?
  C6 H6A . 0.9600 ?
  C6 H6B . 0.9600 ?
  C6 H6C . 0.9600 ?