#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012762.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_2012762
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m327
_journal_page_last  m329
_publ_section_title
;
Low-dimensional compounds containing cyano groups. II.
catena-Poly[[(2,2'-bipyridine-\k^2^N:N')(dicyanamide-\kN)copper(II)]-
\m-dicyanamide-\k^2^N:N']
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'C c'
loop_
_publ_author_name
  'Poto\<c\<n\'ak, Ivan'
  'Bur\<c\'ak, Milan'
  'Wagner, Christoph'
  'J\"ager, Lothar'
_chemical_formula_moiety  'C14 H8 Cu N8'
_chemical_formula_sum  'C14 H8 Cu N8'
_chemical_formula_iupac  '[Cu (C10 H8 N2) (C2 N3)2]'
_chemical_formula_weight  351.82
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  8.6495(18)
_cell_length_b  17.118(4)
_cell_length_c  10.568(2)
_cell_angle_alpha  90
_cell_angle_beta  113.85(2)
_cell_angle_gamma  90
_cell_volume  1431.1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.633
_diffrn_ambient_temperature  220(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
  Cu1 -0.07395(2) -0.183633(13) -0.71806(2) 0.03066(10) Uani d . 1 . . Cu
  N10 -0.3290(5) -0.18665(12) -0.7987(4) 0.0323(7) Uani d . 1 . . N
  N20 -0.1092(3) -0.30078(12) -0.7266(3) 0.0336(6) Uani d . 1 . . N
  C11 -0.3984(3) -0.25867(13) -0.8158(3) 0.0298(5) Uani d . 1 . . C
  C12 -0.4277(4) -0.12434(15) -0.8421(3) 0.0390(6) Uani d . 1 . . C
  H12 -0.3785 -0.0752 -0.8326 0.047 Uiso calc R 1 . . H
  C13 -0.6031(4) -0.13072(19) -0.9014(3) 0.0441(7) Uani d . 1 . . C
  H13 -0.6704 -0.0864 -0.9307 0.053 Uiso calc R 1 . . H
  C14 -0.6749(4) -0.2032(2) -0.9161(4) 0.0443(7) Uani d . 1 . . C
  H14 -0.7919 -0.2085 -0.9542 0.053 Uiso calc R 1 . . H
  C15 -0.5725(3) -0.26869(17) -0.8740(3) 0.0411(6) Uani d . 1 . . C
  H15 -0.6195 -0.3184 -0.8845 0.049 Uiso calc R 1 . . H
  C21 -0.2736(3) -0.32352(13) -0.7709(3) 0.0303(6) Uani d . 1 . . C
  C22 0.0126(4) -0.35507(18) -0.6876(3) 0.0447(7) Uani d . 1 . . C
  H22 0.1248 -0.3395 -0.6572 0.054 Uiso calc R 1 . . H
  C23 -0.0251(4) -0.43418(18) -0.6915(4) 0.0528(10) Uani d . 1 . . C
  H23 0.0611 -0.4711 -0.6661 0.063 Uiso calc R 1 . . H
  C24 -0.1886(5) -0.45744(16) -0.7325(4) 0.0510(8) Uani d . 1 . . C
  H24 -0.2142 -0.5102 -0.7321 0.061 Uiso calc R 1 . . H
  C25 -0.3183(4) -0.40172(15) -0.7753(3) 0.0398(6) Uani d . 1 . . C
  H25 -0.4310 -0.4166 -0.8058 0.048 Uiso calc R 1 . . H
  C2 0.3182(4) -0.17978(16) -0.5806(3) 0.0382(6) Uani d . 1 . . C
  N2 0.1728(5) -0.19182(16) -0.6217(5) 0.0477(9) Uani d . 1 . . N
  N1 0.4790(5) -0.17500(18) -0.5413(5) 0.0586(10) Uani d . 1 . . N
  C3 0.5685(4) -0.11258(16) -0.4834(3) 0.0426(6) Uani d . 1 . . C
  N3 0.6617(4) -0.06218(15) -0.4330(4) 0.0617(8) Uani d . 1 . . N
  C5 -0.0472(4) -0.01411(18) -0.6014(3) 0.0445(7) Uani d . 1 . . C
  N5 -0.0680(3) -0.07777(15) -0.6359(3) 0.0484(6) Uani d . 1 . . N
  N4 -0.0121(6) 0.05849(19) -0.5707(4) 0.0804(12) Uani d . 1 . . N
  C6 -0.0491(3) -0.09740(14) -0.9821(3) 0.0338(5) Uani d . 1 . . C
  N6 -0.0722(3) -0.13972(14) -0.9090(3) 0.0437(5) Uani d . 1 . . N
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
  Cu1 0.02391(16) 0.03166(14) 0.03519(17) 0.00042(15) 0.01067(13) 0.00155(15)
  N10 0.0292(17) 0.0326(14) 0.0361(17) 0.0000(9) 0.0143(15) 0.0017(8)
  N20 0.0330(18) 0.0359(10) 0.0323(12) 0.0022(9) 0.0136(14) 0.0010(10)
  C11 0.0295(13) 0.0323(12) 0.0287(13) 0.0000(9) 0.0129(12) 0.0006(9)
  C12 0.0345(15) 0.0342(14) 0.0480(17) 0.0028(11) 0.0162(14) 0.0013(11)
  C13 0.0285(15) 0.0475(16) 0.0507(19) 0.0087(12) 0.0100(15) -0.0040(13)
  C14 0.0211(15) 0.0587(17) 0.050(2) 0.0004(14) 0.0111(16) -0.0101(16)
  C15 0.0275(14) 0.0446(15) 0.0487(18) -0.0072(11) 0.0130(14) -0.0085(12)
  C21 0.0298(15) 0.0325(12) 0.0302(14) 0.0001(9) 0.0139(14) 0.0002(9)
  C22 0.0392(18) 0.0465(16) 0.0471(19) 0.0153(13) 0.0160(16) 0.0103(12)
  C23 0.061(2) 0.0383(15) 0.060(3) 0.0210(13) 0.026(2) 0.0085(14)
  C24 0.072(2) 0.0273(14) 0.055(2) 0.0046(14) 0.027(2) 0.0028(11)
  C25 0.0472(16) 0.0343(13) 0.0388(15) -0.0038(11) 0.0182(14) 0.0005(11)
  C2 0.0282(16) 0.0410(16) 0.0415(18) 0.0040(10) 0.0102(15) 0.0007(10)
  N2 0.0279(19) 0.0478(17) 0.062(3) -0.0015(11) 0.0133(18) -0.0005(13)
  N1 0.0269(17) 0.0531(17) 0.087(3) 0.0008(12) 0.0139(18) -0.0168(15)
  C3 0.0373(16) 0.0421(14) 0.0493(18) 0.0101(12) 0.0185(15) 0.0076(12)
  N3 0.0462(15) 0.0441(14) 0.080(2) -0.0021(13) 0.0109(17) -0.0041(14)
  C5 0.0362(15) 0.0534(17) 0.0468(16) -0.0083(12) 0.0198(14) -0.0175(13)
  N5 0.0365(14) 0.0504(14) 0.0519(17) -0.0028(10) 0.0114(14) -0.0183(11)
  N4 0.117(3) 0.0609(18) 0.104(3) -0.0418(19) 0.086(3) -0.0455(18)
  C6 0.0284(13) 0.0347(12) 0.0388(15) 0.0044(10) 0.0140(12) 0.0029(10)
  N6 0.0468(14) 0.0434(12) 0.0470(14) 0.0057(10) 0.0253(13) 0.0106(10)
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
  Cu1 N2 . 1.963(4) yes
  Cu1 N5 . 2.001(2) yes
  Cu1 N6 . 2.159(2) yes
  Cu1 N10 . 2.018(4) yes
  Cu1 N20 . 2.025(2) yes
  N10 C12 . 1.327(4) ?
  N10 C11 . 1.351(3) ?
  N20 C22 . 1.339(4) ?
  N20 C21 . 1.362(4) ?
  C11 C15 . 1.387(4) ?
  C11 C21 . 1.486(3) ?
  C12 C13 . 1.392(4) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.368(5) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.386(5) ?
  C14 H14 . 0.9300 ?
  C15 H15 . 0.9300 ?
  C21 C25 . 1.389(3) ?
  C22 C23 . 1.389(5) ?
  C22 H22 . 0.9300 ?
  C23 C24 . 1.361(5) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.401(4) ?
  C24 H24 . 0.9300 ?
  C25 H25 . 0.9300 ?
  N1 C2 . 1.283(5) yes
  N1 C3 . 1.316(5) yes
  N2 C2 . 1.171(5) yes
  N3 C3 . 1.154(4) yes
  N4 C5 . 1.289(4) yes
  N4 C6 2 1.291(4) yes
  N5 C5 . 1.140(4) yes
  N6 C6 . 1.134(3) yes
_cod_database_code 2012762