#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202249.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_2202249
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m38
_journal_page_last  m40
_publ_section_title
;
The chain structure of
catena-poly[[(2-tert-butyltetrazole-\kN^4^)copper(II)]-di-\m-chloro]
;
loop_
_publ_author_name
  'Lyakhov, Alexander S.'
  'Gaponik, Pavel N.'
  'Degtyarik, Michail M.'
  'Ivashkevich, Ludmila S.'
_chemical_formula_moiety  'C5 H10 Cl2 Cu N4'
_chemical_formula_sum  'C5 H10 Cl2 Cu N4'
_chemical_formula_iupac  '[Cu Cl2 (C5 H10 N4)]'
_chemical_formula_weight  260.61
_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  6.1054(15)
_cell_length_b  9.598(3)
_cell_length_c  9.813(3)
_cell_angle_alpha  108.92(2)
_cell_angle_beta  106.899(19)
_cell_angle_gamma  97.39(2)
_cell_volume  504.5(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.716
_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
  Cu1 0.22407(4) 0.41412(3) 0.49362(3) 0.03175(10) Uani d . 1 . . Cu
  Cl1 0.59253(8) 0.45976(6) 0.66413(6) 0.03636(12) Uani d . 1 . . Cl
  Cl2 0.16180(9) 0.62584(6) 0.65569(6) 0.04406(15) Uani d . 1 . . Cl
  N1 0.3290(4) -0.0171(3) 0.3036(3) 0.0648(7) Uani d . 1 . . N
  N2 0.0982(3) -0.03464(19) 0.2408(2) 0.0350(3) Uani d . 1 . . N
  N3 0.0305(3) 0.0903(2) 0.2848(2) 0.0417(4) Uani d . 1 . . N
  N4 0.2226(3) 0.1962(2) 0.3855(2) 0.0369(4) Uani d . 1 . . N
  C5 0.4010(5) 0.1278(3) 0.3940(4) 0.0607(8) Uani d . 1 . . C
  H5 0.5573 0.1769 0.4563 0.073 Uiso calc R 1 . . H
  C6 -0.0690(4) -0.1850(2) 0.1303(3) 0.0394(4) Uani d . 1 . . C
  C7 -0.2789(5) -0.1530(3) 0.0281(4) 0.0599(7) Uani d . 1 . . C
  H7A -0.3599 -0.0984 0.0898 0.090 Uiso calc R 1 . . H
  H7B -0.3846 -0.2472 -0.0475 0.090 Uiso calc R 1 . . H
  H7C -0.2250 -0.0931 -0.0228 0.090 Uiso calc R 1 . . H
  C8 0.0642(6) -0.2725(3) 0.0382(4) 0.0661(8) Uani d . 1 . . C
  H8A 0.1124 -0.2173 -0.0184 0.099 Uiso calc R 1 . . H
  H8B -0.0365 -0.3704 -0.0323 0.099 Uiso calc R 1 . . H
  H8C 0.2011 -0.2854 0.1069 0.099 Uiso calc R 1 . . H
  C9 -0.1393(7) -0.2653(4) 0.2264(4) 0.0780(10) Uani d . 1 . . C
  H9A -0.0004 -0.2756 0.2956 0.117 Uiso calc R 1 . . H
  H9B -0.2407 -0.3641 0.1599 0.117 Uiso calc R 1 . . H
  H9C -0.2215 -0.2071 0.2845 0.117 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 0.02355(13) 0.03013(14) 0.03111(14) 0.00532(9) 0.00740(9) 0.00112(10)
  Cl1 0.0283(2) 0.0393(3) 0.0319(2) 0.00523(18) 0.00467(17) 0.00819(19)
  Cl2 0.0266(2) 0.0424(3) 0.0398(3) 0.00939(19) 0.00530(19) -0.0082(2)
  N1 0.0396(11) 0.0377(11) 0.0812(17) 0.0125(9) -0.0026(11) -0.0019(11)
  N2 0.0344(8) 0.0298(8) 0.0328(8) 0.0065(6) 0.0080(7) 0.0059(6)
  N3 0.0314(8) 0.0319(8) 0.0458(10) 0.0053(7) 0.0086(7) 0.0002(7)
  N4 0.0316(8) 0.0305(8) 0.0370(8) 0.0053(6) 0.0075(7) 0.0032(7)
  C5 0.0364(12) 0.0378(12) 0.0744(19) 0.0097(9) -0.0034(12) -0.0005(12)
  C6 0.0376(10) 0.0292(9) 0.0383(10) 0.0011(8) 0.0081(8) 0.0039(8)
  C7 0.0442(13) 0.0483(14) 0.0569(15) 0.0058(11) -0.0026(12) 0.0026(12)
  C8 0.0578(16) 0.0510(15) 0.0569(16) 0.0118(12) 0.0136(13) -0.0136(12)
  C9 0.085(2) 0.0624(19) 0.081(2) -0.0088(17) 0.0273(19) 0.0328(17)
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 Cl1 . 2.2661(9) Yes
  Cu1 Cl2 2_566 2.2892(9) Yes
  Cu1 Cl2 . 2.2931(9) Yes
  Cu1 Cl1 2_666 2.6438(8) Yes
  Cu1 N4 . 2.0131(19) Yes
  N1 N2 . 1.327(3) Yes
  N1 C5 . 1.316(3) Yes
  N2 N3 . 1.300(2) Yes
  N2 C6 . 1.504(3) ?
  N3 N4 . 1.324(2) Yes
  N4 C5 . 1.339(3) Yes
  C5 H5 . 0.9300 ?
  C6 C9 . 1.512(4) ?
  C6 C8 . 1.515(4) ?
  C6 C7 . 1.516(4) ?
  C7 H7A . 0.9600 ?
  C7 H7B . 0.9600 ?
  C7 H7C . 0.9600 ?
  C8 H8A . 0.9600 ?
  C8 H8B . 0.9600 ?
  C8 H8C . 0.9600 ?
  C9 H9A . 0.9600 ?
  C9 H9B . 0.9600 ?
  C9 H9C . 0.9600 ?
_cod_database_code 2202249