#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202105.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_2202105
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o174
_journal_page_last  o176
_publ_section_title
;
catena-Poly[[bis(4-cyanobenzoato)copper(II)]-\m-4,4'-bipyridine-\k^2^N:N']
;
loop_
_publ_author_name
  'Hong-Yin He'
  'Long-Guan Zhu'
_chemical_formula_moiety  'C26 H16 Cu N4 O4'
_chemical_formula_sum  'C26 H16 Cu N4 O4'
_chemical_formula_iupac  '[Cu (C8 H4 N O2)2 (C10 H8 N2)]'
_chemical_formula_weight  511.97
_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  5.3279(10)
_cell_length_b  8.9739(17)
_cell_length_c  12.195(2)
_cell_angle_alpha  99.734(3)
_cell_angle_beta  92.495(4)
_cell_angle_gamma  100.190(4)
_cell_volume  563.99(18)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.507
_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
  Cu 0.5000 1.0000 0.5000 0.03066(19) Uani d S 1 . . Cu
  O1 0.3001(4) 0.8941(2) 0.36588(17) 0.0399(6) Uani d . 1 . . O
  O2 0.5852(5) 1.0203(3) 0.2725(2) 0.0742(9) Uani d . 1 . . O
  N1 0.6939(4) 0.8213(3) 0.49639(18) 0.0308(6) Uani d . 1 . . N
  N2 -0.3402(9) 0.5813(6) -0.2040(3) 0.146(2) Uani d . 1 . . N
  C1 0.8993(6) 0.8275(4) 0.5667(2) 0.0352(8) Uani d . 1 . . C
  C2 1.0204(5) 0.7063(3) 0.5704(2) 0.0346(7) Uani d D 1 . . C
  C3 0.9394(5) 0.5677(3) 0.4988(2) 0.0283(6) Uani d . 1 . . C
  C4 0.7315(6) 0.5622(4) 0.4239(3) 0.0364(8) Uani d . 1 . . C
  C5 0.6167(6) 0.6875(3) 0.4257(2) 0.0362(8) Uani d . 1 . . C
  C6 0.3881(6) 0.9305(4) 0.2763(3) 0.0414(8) Uani d . 1 . . C
  C7 0.2254(6) 0.8525(4) 0.1706(3) 0.0417(8) Uani d . 1 . . C
  C8 0.2956(10) 0.8816(7) 0.0725(4) 0.120(2) Uani d D 1 . . C
  C9 0.1526(11) 0.8136(8) -0.0273(4) 0.136(3) Uani d D 1 . . C
  C10 -0.0661(8) 0.7126(5) -0.0238(3) 0.0664(12) Uani d . 1 . . C
  C11 -0.1403(8) 0.6822(5) 0.0747(4) 0.0822(15) Uani d D 1 . . C
  C12 0.0071(8) 0.7531(5) 0.1726(3) 0.0686(13) Uani d . 1 . . C
  C13 -0.2206(9) 0.6389(6) -0.1251(3) 0.0930(16) Uani d . 1 . . C
  H1 0.958(5) 0.922(3) 0.608(2) 0.031(8) Uiso d . 1 . . H
  H2 1.152(4) 0.717(3) 0.621(2) 0.046(9) Uiso d D 1 . . H
  H3 0.664(5) 0.478(3) 0.375(2) 0.026(7) Uiso d . 1 . . H
  H4 0.475(5) 0.687(3) 0.381(2) 0.032(8) Uiso d . 1 . . H
  H5 0.445(5) 0.936(5) 0.060(4) 0.107(16) Uiso d D 1 . . H
  H6 0.212(8) 0.833(5) -0.094(2) 0.122(18) Uiso d D 1 . . H
  H7 -0.299(5) 0.621(4) 0.075(3) 0.116(17) Uiso d D 1 . . H
  H8 -0.056(7) 0.727(4) 0.235(3) 0.080(14) Uiso d . 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
  Cu 0.0388(3) 0.0289(3) 0.0229(3) 0.0133(2) -0.0112(2) -0.0031(2)
  O1 0.0500(13) 0.0380(13) 0.0294(11) 0.0175(10) -0.0156(10) -0.0053(10)
  O2 0.0598(17) 0.088(2) 0.0538(17) -0.0191(16) -0.0205(14) -0.0063(15)
  N1 0.0327(13) 0.0277(13) 0.0305(13) 0.0094(11) -0.0072(11) -0.0002(11)
  N2 0.152(4) 0.176(5) 0.065(3) -0.041(4) -0.064(3) -0.016(3)
  C1 0.0375(17) 0.0291(17) 0.0340(17) 0.0070(14) -0.0132(14) -0.0055(14)
  C2 0.0308(16) 0.0315(17) 0.0376(17) 0.0081(14) -0.0160(14) -0.0023(14)
  C3 0.0291(15) 0.0265(16) 0.0286(14) 0.0075(12) -0.0028(12) 0.0021(12)
  C4 0.0422(18) 0.0257(17) 0.0358(17) 0.0067(14) -0.0165(15) -0.0056(14)
  C5 0.0376(18) 0.0315(17) 0.0366(17) 0.0112(14) -0.0162(15) -0.0020(14)
  C6 0.044(2) 0.038(2) 0.0362(19) 0.0100(16) -0.0149(16) -0.0063(15)
  C7 0.0432(19) 0.044(2) 0.0306(17) -0.0002(16) -0.0118(15) -0.0006(15)
  C8 0.104(4) 0.171(6) 0.043(3) -0.086(4) -0.024(3) 0.023(3)
  C9 0.130(5) 0.204(7) 0.027(2) -0.085(4) -0.022(3) 0.020(3)
  C10 0.069(3) 0.080(3) 0.033(2) -0.007(2) -0.022(2) -0.006(2)
  C11 0.073(3) 0.101(4) 0.045(2) -0.041(3) -0.017(2) 0.002(2)
  C12 0.069(3) 0.089(3) 0.032(2) -0.018(2) -0.011(2) 0.006(2)
  C13 0.099(3) 0.109(4) 0.047(3) -0.021(3) -0.029(2) -0.002(3)
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
  Cu O1 . 1.9176(18) yes
  Cu O1 2_676 1.9176(18) ?
  Cu N1 2_676 2.051(2) ?
  Cu N1 . 2.051(2) yes
  O1 C6 . 1.277(4) yes
  O2 C6 . 1.214(4) yes
  N1 C5 . 1.341(3) yes
  N1 C1 . 1.347(3) yes
  N2 C13 . 1.123(4) ?
  C1 C2 . 1.365(4) yes
  C1 H1 . 0.90(3) ?
  C2 C3 . 1.380(4) yes
  C2 H2 . 0.895(16) ?
  C3 C4 . 1.393(3) yes
  C3 C3 2_766 1.478(5) yes
  C4 C5 . 1.369(4) yes
  C4 H3 . 0.89(2) ?
  C5 H4 . 0.92(2) ?
  C6 C7 . 1.511(4) ?
  C7 C8 . 1.323(6) ?
  C7 C12 . 1.339(5) ?
  C8 C9 . 1.392(6) ?
  C8 H5 . 0.891(19) ?
  C9 C10 . 1.350(6) ?
  C9 H6 . 0.911(19) ?
  C10 C11 . 1.337(6) ?
  C10 C13 . 1.443(4) ?
  C11 C12 . 1.390(5) ?
  C11 H7 . 0.922(19) ?
  C12 H8 . 0.89(4) ?
_cod_database_code 2202105