#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007107.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_2007107
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  322
_journal_page_last  324
_publ_section_title
;
trans-Diperchloratobis(pyridine-2-carboxamide-N',O)copper(II)
;
loop_
_publ_author_name
  "Siero\'n, Les\/law"
  'Bukowska-Strzy\.zewska, Maria'
_chemical_formula_sum  'C12 H12 Cl2 Cu N4 O10'
_chemical_formula_iupac  '[Cu (Cl O4)2 (C6 H6 N2 O)2]'
_chemical_formula_weight  506.70
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.8839(11)
_cell_length_b  9.104(2)
_cell_length_c  9.205(2)
_cell_angle_alpha  92.60(2)
_cell_angle_beta  101.697(15)
_cell_angle_gamma  107.608(14)
_cell_volume  457.26(15)
_cell_formula_units_Z  1
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.840
_diffrn_ambient_temperature  293
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_type_symbol
  Cu 0 0 0  .04104(10) Uani d S 1 . Cu
  Cl  .46137(11)  .24660(6)  .31658(6)  .04323(14) Uani d . 1 . Cl
  O2  .1839(3)  .0019(2)  -.1526(2)  .0475(4) Uani d . 1 . O
  O3  .3637(5)  .2350(3)  .1614(2)  .0845(8) Uani d . 1 . O
  O4  .4327(5)  .0934(2)  .3583(3)  .0784(6) Uani d . 1 . O
  O5  .3275(5)  .3087(3)  .3992(3)  .1002(7) Uani d . 1 . O
  O6  .7103(5)  .3311(4)  .3495(3)  .1193(13) Uani d . 1 . O
  N1  -.0783(3)  .1720(2)  -.0976(2)  .0368(4) Uani d . 1 . N
  N2  .2509(4)  .0999(3)  -.3631(2)  .0507(5) Uani d . 1 . N
  C1  .1576(4)  .0951(3)  -.2460(2)  .0384(5) Uani d . 1 . C
  C2  .0163(4)  .2009(3)  -.2183(2)  .0373(5) Uani d . 1 . C
  C3  -.0154(5)  .3182(3)  -.3011(3)  .0510(6) Uani d . 1 . C
  C4  -.1486(6)  .4063(3)  -.2592(4)  .0603(8) Uani d . 1 . C
  C5  -.2455(5)  .3762(3)  -.1355(3)  .0555(7) Uani d . 1 . C
  C6  -.2074(5)  .2569(3)  -.0566(3)  .0458(6) Uani d . 1 . C
  H1  .337(5)  .042(3)  -.372(3)  .052(8) Uiso d . 1 . H
  H2  .237(5)  .164(3)  -.418(3)  .053(8) Uiso d . 1 . H
  H3  .049(5)  .330(3)  -.374(3)  .047(7) Uiso d . 1 . H
  H4  -.165(6)  .479(4)  -.310(4)  .076(11) Uiso d . 1 . H
  H5  -.340(5)  .429(4)  -.099(3)  .058(8) Uiso d . 1 . H
  H6  -.271(5)  .238(3)  .021(3)  .043(7) Uiso d . 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  .0596(2)  .0482(2)  .0327(2)  .0306(2)  .0248(2)  .02220(14)
  Cl  .0562(3)  .0417(3)  .0345(3)  .0155(2)  .0152(2)  .0099(2)
  O2  .0660(9)  .0545(9)  .0410(8)  .0336(7)  .0293(7)  .0221(7)
  O3  .0848(15)  .124(2)  .0379(10)  .0233(14)  .0112(10)  .0198(12)
  O4  .121(2)  .0600(11)  .0847(14)  .0488(11)  .0549(12)  .0289(10)
  O5  .186(2)  .1005(13)  .0823(14)  .1062(13)  .0801(13)  .0494(11)
  O6  .085(2)  .136(2)  .085(2)  -.033(2)  .005(2)  .022(2)
  N1  .0464(9)  .0378(9)  .0307(8)  .0167(7)  .0120(7)  .0110(7)
  N2  .0678(12)  .0597(12)  .0370(10)  .0260(10)  .0282(9)  .0185(9)
  C1  .0454(11)  .0419(11)  .0284(10)  .0110(9)  .0128(9)  .0103(8)
  C2  .0435(11)  .0369(10)  .0295(10)  .0097(9)  .0074(9)  .0095(8)
  C3  .0640(14)  .0482(12)  .0452(13)  .0178(11)  .0182(11)  .0247(10)
  C4  .072(2)  .0482(13)  .067(2)  .0267(12)  .0136(14)  .0279(12)
  C5  .0598(14)  .0478(13)  .067(2)  .0287(11)  .0131(13)  .0101(12)
  C6  .0517(12)  .0479(12)  .0436(12)  .0204(10)  .0164(10)  .0093(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
  Cu O2 . 1.937(2) y
  Cu O3 . 2.649(3) y
  Cu N1 . 1.967(2) y
  Cl O3 . 1.414(2) y
  Cl O4 . 1.433(2) y
  Cl O5 . 1.411(2) y
  Cl O6 . 1.395(3) y
  O2 C1 . 1.255(3) y
  N1 C2 . 1.343(3) y
  N1 C6 . 1.327(3) y
  N2 C1 . 1.302(3) y
  N2 H1 .  .85(3) ?
  N2 H2 .  .80(3) ?
  C1 C2 . 1.494(3) y
  C2 C3 . 1.376(3) ?
  C3 C4 . 1.372(4) ?
  C3 H3 .  .83(3) ?
  C4 C5 . 1.376(4) ?
  C4 H4 .  .84(4) ?
  C5 C6 . 1.382(4) ?
  C5 H5 .  .94(3) ?
  C6 H6 .  .87(3) ?