#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/32/2013237.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_2013237
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m221
_journal_page_last  m223
_publ_section_title
;
catena-Poly[[bis[\m-1,2-bis(1-methyltetrazol-5-yl)ethane-
\k^2^N^4^:N^4'^]bis[chlorocopper(II)]]-di-\m-chloro]
;
loop_
_publ_author_name
  'Ivashkevich, Dmitry O.'
  'Lyakhov, Alexander S.'
  'Pytleva, Dariya S.'
  'Voitekhovich, Sergei V.'
  'Gaponik, Pavel N.'
_chemical_formula_moiety  'C12 H20 Cl4 Cu2 N16'
_chemical_formula_sum  'C12 H20 Cl4 Cu2 N16'
_chemical_formula_iupac  '[Cu2 Cl4 (C6 H10 N8)2]'
_chemical_formula_weight  657.32
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, y, -z'
  'x-1/2, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  6.7320(10)
_cell_length_b  11.500(2)
_cell_length_c  14.640(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1133.4(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.926
_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 0.17007(5) 0.12557(3) 0.0000 0.02443(16) Uani d S 1 . . Cu
  Cl1 0.23641(11) -0.06800(6) 0.0000 0.02763(18) Uani d S 1 . . Cl
  Cl2 0.21727(15) 0.31926(7) 0.0000 0.0397(2) Uani d S 1 . . Cl
  N1 0.1765(2) 0.11767(14) 0.28509(13) 0.0237(3) Uani d . 1 . . N
  N2 -0.0099(3) 0.15263(16) 0.26511(12) 0.0282(3) Uani d . 1 . . N
  N3 -0.0212(3) 0.15912(17) 0.17736(12) 0.0301(4) Uani d . 1 . . N
  N4 0.1551(3) 0.12729(13) 0.13921(12) 0.0241(4) Uani d . 1 . . N
  C5 0.2774(3) 0.10270(16) 0.20719(13) 0.0212(3) Uani d . 1 . . C
  C6 0.2361(4) 0.1012(2) 0.38024(15) 0.0371(5) Uani d . 1 . . C
  H6A 0.1268 0.1201 0.4197 0.056 Uiso calc R 1 . . H
  H6B 0.3466 0.1510 0.3939 0.056 Uiso calc R 1 . . H
  H6C 0.2739 0.0216 0.3896 0.056 Uiso calc R 1 . . H
  C7 0.4892(3) 0.06675(17) 0.20180(14) 0.0269(4) Uani d . 1 . . C
  H7A 0.5609 0.0988 0.2535 0.032 Uiso calc R 1 . . H
  H7B 0.5477 0.0980 0.1465 0.032 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
  Cu 0.0324(2) 0.0246(2) 0.0162(2) 0.00322(12) 0.000 0.000
  Cl1 0.0331(3) 0.0285(3) 0.0213(3) 0.0046(2) 0.000 0.000
  Cl2 0.0581(5) 0.0277(4) 0.0333(4) -0.0068(3) 0.000 0.000
  N1 0.0246(7) 0.0276(8) 0.0189(8) 0.0017(6) 0.0011(5) 0.0007(5)
  N2 0.0245(7) 0.0350(8) 0.0251(8) 0.0044(6) 0.0018(6) -0.0041(7)
  N3 0.0259(7) 0.0384(9) 0.0261(8) 0.0088(7) -0.0011(6) -0.0040(7)
  N4 0.0266(8) 0.0259(8) 0.0199(8) 0.0054(5) 0.0001(6) -0.0021(5)
  C5 0.0226(7) 0.0211(7) 0.0199(8) 0.0019(6) 0.0017(6) 0.0006(6)
  C6 0.0420(12) 0.0503(12) 0.0189(9) 0.0004(10) -0.0019(8) 0.0048(9)
  C7 0.0212(7) 0.0276(8) 0.0319(9) 0.0029(6) 0.0030(7) 0.0020(7)
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 N4 6 2.0407(18) yes
  Cu N4 . 2.0407(18) yes
  Cu Cl2 . 2.2499(9) yes
  Cu Cl1 . 2.2705(8) yes
  Cu Cl1 2 2.8154(9) yes
  N1 C5 . 1.338(2) ?
  N1 N2 . 1.350(2) ?
  N1 C6 . 1.462(3) ?
  N2 N3 . 1.289(2) ?
  N3 N4 . 1.362(2) ?
  N4 C5 . 1.322(2) ?
  C5 C7 . 1.486(3) ?
  C6 H6A . 0.9600 ?
  C6 H6B . 0.9600 ?
  C6 H6C . 0.9600 ?
  C7 C7 2_655 1.542(4) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
_cod_database_code 2013237