#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/27/2012719.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_2012719
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m288
_journal_page_last  m289
_publ_section_title
;
catena-Poly[[bis(cis-1-tert-butyltetrazole-\kN^4^)copper(II)]-di-\m-chloro]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Ivashkevich, Dmitry O.'
  'Degtyarik, Mikhail M.'
  'Gaponik, Pavel N.'
  'Lyakhov, Alexander S.'
_chemical_formula_moiety  'C10 H20 Cl2 Cu N8'
_chemical_formula_sum  'C10 H20 Cl2 Cu N8'
_chemical_formula_iupac  '[Cu Cl2 (C5 H10 N4)2]'
_chemical_formula_weight  386.78
_chemical_melting_point  413
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  13.389(3)
_cell_length_b  7.1460(10)
_cell_length_c  19.473(4)
_cell_angle_alpha  90
_cell_angle_beta  108.57(3)
_cell_angle_gamma  90
_cell_volume  1766.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.455
_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 0.05749(2) 0.25642(4) -0.002988(16) 0.03863(11) Uani d . 1 . . Cu
  Cl1 -0.02626(5) 0.38933(8) 0.07084(3) 0.03891(14) Uani d . 1 . . Cl
  Cl2 -0.09005(5) 0.11279(8) -0.07628(3) 0.04031(14) Uani d . 1 . . Cl
  N1A 0.24472(18) -0.0206(3) -0.10037(12) 0.0442(5) Uani d . 1 . . N
  N2A 0.2401(3) 0.1468(5) -0.1318(2) 0.0862(11) Uani d . 1 . . N
  N3A 0.1767(3) 0.2503(4) -0.1106(2) 0.0823(11) Uani d . 1 . . N
  N4A 0.14145(17) 0.1527(3) -0.06431(12) 0.0428(5) Uani d . 1 . . N
  C5A 0.1820(2) -0.0130(4) -0.06019(15) 0.0453(6) Uani d . 1 . . C
  H5A 0.171(2) -0.109(4) -0.0339(17) 0.050 Uiso d . 1 . . H
  C6A 0.3108(3) -0.1769(5) -0.11317(18) 0.0588(7) Uani d . 1 . . C
  C7A 0.2430(5) -0.2853(8) -0.1790(3) 0.126(2) Uani d . 1 . . C
  H7A1 0.2278 -0.2079 -0.2214 0.189 Uiso d R 1 . . H
  H7A2 0.1783 -0.3219 -0.1715 0.189 Uiso d R 1 . . H
  H7A3 0.2805 -0.3948 -0.1855 0.189 Uiso d R 1 . . H
  C8A 0.3320(5) -0.3109(8) -0.0510(3) 0.1151(19) Uani d . 1 . . C
  H8A1 0.3742 -0.4124 -0.0586 0.173 Uiso d R 1 . . H
  H8A2 0.2666 -0.3590 -0.0480 0.173 Uiso d R 1 . . H
  H8A3 0.3690 -0.2478 -0.0066 0.173 Uiso d R 1 . . H
  C9A 0.4039(5) -0.0997(8) -0.1233(6) 0.202(5) Uani d . 1 . . C
  H9A1 0.3852 -0.0089 -0.1616 0.303 Uiso d R 1 . . H
  H9A2 0.4433 -0.1991 -0.1356 0.303 Uiso d R 1 . . H
  H9A3 0.4461 -0.0410 -0.0792 0.303 Uiso d R 1 . . H
  N1B 0.32155(16) 0.4826(3) 0.14838(11) 0.0431(5) Uani d . 1 . . N
  N2B 0.3659(2) 0.3454(6) 0.1223(2) 0.0936(13) Uani d . 1 . . N
  N3B 0.2924(2) 0.2610(5) 0.0730(2) 0.0929(14) Uani d . 1 . . N
  N4B 0.19883(15) 0.3401(3) 0.06717(11) 0.0411(4) Uani d . 1 . . N
  C5B 0.21956(19) 0.4765(4) 0.11367(13) 0.0398(5) Uani d . 1 . . C
  H5B 0.170(2) 0.561(4) 0.1207(16) 0.050 Uiso d . 1 . . H
  C6B 0.3849(2) 0.6152(5) 0.20485(15) 0.0527(7) Uani d . 1 . . C
  C7B 0.3153(3) 0.6863(6) 0.24776(18) 0.0723(10) Uani d . 1 . . C
  H7B1 0.2547 0.7483 0.2157 0.108 Uiso d R 1 . . H
  H7B2 0.3547 0.7729 0.2840 0.108 Uiso d R 1 . . H
  H7B3 0.2929 0.5830 0.2707 0.108 Uiso d R 1 . . H
  C8B 0.4181(5) 0.7741(8) 0.1665(3) 0.118(2) Uani d . 1 . . C
  H8B1 0.4609 0.7265 0.1392 0.177 Uiso d R 1 . . H
  H8B2 0.4581 0.8627 0.2017 0.177 Uiso d R 1 . . H
  H8B3 0.3570 0.8346 0.1344 0.177 Uiso d R 1 . . H
  C9B 0.4769(3) 0.5074(7) 0.2558(2) 0.0846(13) Uani d . 1 . . C
  H9B1 0.4502 0.4048 0.2766 0.127 Uiso d R 1 . . H
  H9B2 0.5175 0.5887 0.2936 0.127 Uiso d R 1 . . H
  H9B3 0.5207 0.4602 0.2291 0.127 Uiso d 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 0.03170(15) 0.04672(19) 0.03872(17) -0.00179(12) 0.01300(12) -0.01274(12)
  Cl1 0.0385(3) 0.0399(3) 0.0424(3) 0.0010(2) 0.0186(2) -0.0038(2)
  Cl2 0.0397(3) 0.0401(3) 0.0378(3) -0.0028(2) 0.0077(2) -0.0025(2)
  N1A 0.0462(11) 0.0473(12) 0.0462(11) 0.0017(10) 0.0245(9) -0.0052(9)
  N2A 0.128(3) 0.0658(19) 0.104(2) 0.0296(19) 0.092(2) 0.0259(18)
  N3A 0.121(3) 0.0594(18) 0.100(3) 0.0262(17) 0.082(2) 0.0212(16)
  N4A 0.0458(11) 0.0449(11) 0.0436(11) -0.0031(9) 0.0224(9) -0.0097(9)
  C5A 0.0450(13) 0.0463(14) 0.0524(14) -0.0069(11) 0.0266(11) -0.0065(12)
  C6A 0.0569(17) 0.0629(18) 0.0645(18) 0.0155(15) 0.0304(15) -0.0023(16)
  C7A 0.143(5) 0.121(4) 0.102(4) 0.052(4) 0.021(3) -0.049(3)
  C8A 0.137(5) 0.097(3) 0.132(4) 0.064(3) 0.072(4) 0.036(3)
  C9A 0.133(5) 0.090(4) 0.468(14) 0.019(4) 0.215(8) 0.016(6)
  N1B 0.0332(9) 0.0517(12) 0.0406(10) 0.0004(9) 0.0065(8) -0.0064(9)
  N2B 0.0348(13) 0.116(3) 0.113(3) 0.0135(16) 0.0003(15) -0.064(2)
  N3B 0.0362(13) 0.111(3) 0.116(3) 0.0168(15) 0.0026(15) -0.067(2)
  N4B 0.0328(9) 0.0454(11) 0.0435(11) 0.0042(8) 0.0099(8) -0.0087(9)
  C5B 0.0331(11) 0.0408(12) 0.0416(12) 0.0033(10) 0.0066(9) -0.0034(10)
  C6B 0.0447(14) 0.0630(18) 0.0423(13) -0.0124(13) 0.0021(11) -0.0075(12)
  C7B 0.067(2) 0.078(2) 0.062(2) 0.0009(18) 0.0072(17) -0.0268(18)
  C8B 0.153(5) 0.120(4) 0.077(3) -0.087(4) 0.029(3) -0.008(3)
  C9B 0.0538(19) 0.120(4) 0.061(2) 0.014(2) -0.0078(15) -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
  Cu N4A . 2.023(2) yes
  Cu N4B . 2.039(2) yes
  Cu Cl2 . 2.2796(9) yes
  Cu Cl1 . 2.2920(8) yes
  Cu Cl1 3_565 2.8244(8) yes
  Cu Cl2 3 3.0174(8) yes
  N1A C5A . 1.318(3) ?
  N1A N2A . 1.336(4) ?
  N1A C6A . 1.494(4) ?
  N2A N3A . 1.288(4) ?
  N3A N4A . 1.339(4) ?
  N4A C5A . 1.295(4) ?
  C5A H5A . 0.89(3) ?
  C6A C9A . 1.433(6) ?
  C6A C8A . 1.498(6) ?
  C6A C7A . 1.525(6) ?
  C7A H7A1 . 0.9599 ?
  C7A H7A2 . 0.9600 ?
  C7A H7A3 . 0.9600 ?
  C8A H8A1 . 0.9599 ?
  C8A H8A2 . 0.9600 ?
  C8A H8A3 . 0.9601 ?
  C9A H9A1 . 0.9600 ?
  C9A H9A2 . 0.9600 ?
  C9A H9A3 . 0.9600 ?
  N1B C5B . 1.317(3) ?
  N1B N2B . 1.328(4) ?
  N1B C6B . 1.494(3) ?
  N2B N3B . 1.285(4) ?
  N3B N4B . 1.345(3) ?
  N4B C5B . 1.299(3) ?
  C5B H5B . 0.94(3) ?
  C6B C8B . 1.502(5) ?
  C6B C9B . 1.522(5) ?
  C6B C7B . 1.523(5) ?
  C7B H7B1 . 0.9601 ?
  C7B H7B2 . 0.9600 ?
  C7B H7B3 . 0.9601 ?
  C8B H8B1 . 0.9601 ?
  C8B H8B2 . 0.9600 ?
  C8B H8B3 . 0.9600 ?
  C9B H9B1 . 0.9601 ?
  C9B H9B2 . 0.9600 ?
  C9B H9B3 . 0.9599 ?
_cod_database_code 2012719