#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014641.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_2014641
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m127
_journal_page_last  m129
_publ_section_title
;\
<i>catena</i>-Poly[bis{[\h^2^-3-(3-amino-1-pyridinio)propene]copper(<i>I</i>)}-\
di-\m-chlorocopper(<i>I</i>)-di-\m-chlorocopper(I)-di-\m-chloro]
;
loop_
_publ_author_name
  'Goreshnik, Evgeny'
  'Schollmeyer, Dieter'
  "Mys'kiv, Marian"
_chemical_formula_moiety  'C16 H12 Cl6 Cu4 N4'
_chemical_formula_sum  'C16 H12 Cl6 Cu4 N4'
_chemical_formula_iupac  '[Cu4 Cl6 (C8 H11 N2)2]'
_chemical_formula_weight  737.24
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.4148(12)
_cell_length_b  8.7310(16)
_cell_length_c  9.8916(16)
_cell_angle_alpha  102.177(16)
_cell_angle_beta  104.587(12)
_cell_angle_gamma  113.166(13)
_cell_volume  606.1(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  2.020
_exptl_crystal_density_meas  2.000
_diffrn_ambient_temperature  295(2)
_refine_ls_wR_factor_obs  0.1633
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 0.37372(10) 0.08635(10) 0.55036(8) 0.0357(3) Uani d . 1 . . Cu
  Cu2 0.83984(13) 0.32969(13) 0.47343(11) 0.0541(3) Uani d . 1 . . Cu
  Cl1 0.67770(15) 0.28543(16) 0.64312(13) 0.0356(3) Uani d . 1 . . Cl
  Cl2 0.68444(17) 0.04525(17) 0.28167(13) 0.0413(3) Uani d . 1 . . Cl
  Cl3 0.83960(16) 0.55051(16) 0.37308(14) 0.0389(3) Uani d . 1 . . Cl
  N1 0.2456(5) 0.2954(5) 0.2040(4) 0.0320(8) Uani d . 1 . . N
  C2 0.0691(7) 0.2630(7) 0.1697(5) 0.0375(10) Uani d . 1 . . C
  H2 0.0103 0.2350 0.2356 0.045 Uiso calc R 1 . . H
  C3 -0.0290(7) 0.2704(7) 0.0370(6) 0.0394(11) Uani d . 1 . . C
  C4 0.0648(9) 0.3151(8) -0.0560(6) 0.0507(14) Uani d . 1 . . C
  H4 0.0059 0.3270 -0.1433 0.061 Uiso calc R 1 . . H
  C5 0.2467(10) 0.3425(10) -0.0204(7) 0.0614(18) Uani d . 1 . . C
  H5 0.3082 0.3688 -0.0851 0.074 Uiso calc R 1 . . H
  C6 0.3352(8) 0.3305(9) 0.1112(6) 0.0489(14) Uani d . 1 . . C
  H6 0.4563 0.3466 0.1355 0.059 Uiso calc R 1 . . H
  N7 -0.2074(8) 0.2375(9) 0.0043(6) 0.0629(15) Uani d . 1 . . N
  H7A -0.2639 0.2213 -0.0841 0.076 Uiso d R 1 . . H
  H7B -0.2432 0.2122 0.0814 0.076 Uiso d R 1 . . H
  C8 0.3429(6) 0.2873(6) 0.3489(5) 0.0319(9) Uani d . 1 . . C
  H8A 0.3258 0.3572 0.4288 0.038 Uiso calc R 1 . . H
  H8B 0.4753 0.3370 0.3691 0.038 Uiso calc R 1 . . H
  C9 0.2662(6) 0.0981(6) 0.3431(5) 0.0311(9) Uani d . 1 . . C
  H9 0.3168 0.0295 0.3054 0.037 Uiso calc R 1 . . H
  C10 0.1274(7) 0.0235(7) 0.3901(5) 0.0350(10) Uani d . 1 . . C
  H10A 0.0749 0.0897 0.4281 0.042 Uiso calc R 1 . . H
  H10B 0.0840 -0.0943 0.3845 0.042 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
  Cu1 0.0288(4) 0.0416(5) 0.0373(4) 0.0128(3) 0.0123(3) 0.0222(3)
  Cu2 0.0447(5) 0.0533(6) 0.0653(6) 0.0175(4) 0.0214(4) 0.0326(5)
  Cl1 0.0250(5) 0.0389(6) 0.0410(6) 0.0095(5) 0.0124(4) 0.0212(5)
  Cl2 0.0356(6) 0.0434(7) 0.0396(6) 0.0088(5) 0.0152(5) 0.0228(5)
  Cl3 0.0270(6) 0.0406(6) 0.0487(6) 0.0099(5) 0.0140(5) 0.0269(5)
  N1 0.030(2) 0.0293(19) 0.0306(18) 0.0053(16) 0.0117(16) 0.0168(15)
  C2 0.037(3) 0.042(3) 0.035(2) 0.016(2) 0.015(2) 0.020(2)
  C3 0.039(3) 0.035(2) 0.036(2) 0.014(2) 0.006(2) 0.013(2)
  C4 0.059(4) 0.050(3) 0.033(2) 0.018(3) 0.007(2) 0.023(2)
  C5 0.055(4) 0.082(5) 0.043(3) 0.017(3) 0.022(3) 0.039(3)
  C6 0.033(3) 0.064(4) 0.047(3) 0.012(3) 0.018(2) 0.030(3)
  N7 0.048(3) 0.091(4) 0.051(3) 0.036(3) 0.008(2) 0.034(3)
  C8 0.024(2) 0.033(2) 0.031(2) 0.0058(18) 0.0074(17) 0.0148(17)
  C9 0.032(2) 0.035(2) 0.033(2) 0.0170(19) 0.0114(18) 0.0206(18)
  C10 0.031(2) 0.031(2) 0.040(2) 0.0100(19) 0.0096(19) 0.021(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
  Cu1 C10 . 2.048(5) yes
  Cu1 C9 . 2.064(4) yes
  Cu1 Cl1 . 2.2478(14) yes
  Cu1 Cl2 2_656 2.2568(14) yes
  Cu2 Cl3 . 2.3477(15) yes
  Cu2 Cl2 . 2.3841(18) yes
  Cu2 Cl3 2_766 2.3922(16) yes
  Cu2 Cl1 . 2.4167(15) yes
  Cu2 Cu2 2_766 2.9506(19) no
  N1 C2 . 1.333(7) no
  N1 C6 . 1.338(7) no
  N1 C8 . 1.492(5) yes
  C2 C3 . 1.392(7) no
  C2 H2 . 0.9300 no
  C3 N7 . 1.348(8) no
  C3 C4 . 1.378(8) no
  C4 C5 . 1.389(10) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.375(8) no
  C5 H5 . 0.9300 no
  C6 H6 . 0.9300 no
  N7 H7A . 0.8344 no
  N7 H7B . 0.9251 no
  C8 C9 . 1.501(6) yes
  C8 H8A . 0.9700 no
  C8 H8B . 0.9700 no
  C9 C10 . 1.344(7) yes
  C9 H9 . 0.9300 no
  C10 H10A . 0.9300 no
  C10 H10B . 0.9300 no
_cod_database_code 2014641