#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012849.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_2012849
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m445
_journal_page_last  m446
_publ_section_title
;
Bis[\m-3{5}-(2-pyridyl)pyrazolido]bis[(acetonitrile)copper(II)] diperchlorate
;
loop_
_publ_author_name
  'Hallam, Matthew J.'
  'Kilner, Colin A.'
  'Halcrow, Malcolm A.'
_chemical_formula_moiety  'C20 H18 Cu2 N8 2+, 2Cl O4 1-'
_chemical_formula_sum  'C20 H18 Cl2 Cu2 N8 O8'
_chemical_formula_iupac  '[Cu2 (C2 H3 N)2 (C8 H6 N3)2] (Cl O4)2'
_chemical_formula_weight  696.40
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.9977(3)
_cell_length_b  15.9230(6)
_cell_length_c  12.1212(4)
_cell_angle_alpha  90.00
_cell_angle_beta  124.194(2)
_cell_angle_gamma  90.00
_cell_volume  1276.77(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.811
_diffrn_ambient_temperature  150(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 0.46585(5) 0.512659(19) 0.64729(3) 0.02755(12) Uani d . 1 . . Cu
  N1A 0.3234(3) 0.44685(13) 0.4831(2) 0.0286(4) Uani d . 1 . . N
  N2A 0.3346(3) 0.43544(14) 0.3760(2) 0.0301(5) Uani d . 1 . . N
  C3A 0.1768(4) 0.38578(18) 0.2878(3) 0.0340(6) Uani d . 1 . . C
  H3A 0.1485 0.3682 0.2040 0.041 Uiso calc R 1 . . H
  C4A 0.0636(4) 0.36451(18) 0.3370(3) 0.0341(6) Uani d . 1 . . C
  H4A -0.0543 0.3305 0.2960 0.041 Uiso calc R 1 . . H
  C5A 0.1612(4) 0.40411(16) 0.4603(3) 0.0296(5) Uani d . 1 . . C
  N1B 0.2562(3) 0.45811(14) 0.6689(2) 0.0302(5) Uani d . 1 . . N
  C2B 0.1256(4) 0.40791(16) 0.5660(3) 0.0294(5) Uani d . 1 . . C
  C3B -0.0275(4) 0.36447(17) 0.5630(3) 0.0364(6) Uani d . 1 . . C
  H3B -0.1177 0.3294 0.4897 0.044 Uiso calc R 1 . . H
  C4B -0.0453(5) 0.37361(18) 0.6697(3) 0.0397(7) Uani d . 1 . . C
  H4B -0.1492 0.3450 0.6701 0.048 Uiso calc R 1 . . H
  C5B 0.0889(4) 0.42465(18) 0.7755(3) 0.0371(6) Uani d . 1 . . C
  H5B 0.0788 0.4313 0.8495 0.045 Uiso calc R 1 . . H
  C6B 0.2375(4) 0.46568(18) 0.7721(3) 0.0333(6) Uani d . 1 . . C
  H6B 0.3301 0.5005 0.8451 0.040 Uiso calc R 1 . . H
  N1C 0.5188(4) 0.59957(15) 0.7831(2) 0.0366(5) Uani d . 1 . . N
  C2C 0.5434(4) 0.65210(18) 0.8540(3) 0.0328(6) Uani d . 1 . . C
  C3C 0.5767(5) 0.71882(19) 0.9459(3) 0.0414(7) Uani d . 1 . . C
  H3C1 0.5020 0.7064 0.9861 0.062 Uiso calc R 1 . . H
  H3C2 0.5293 0.7722 0.8975 0.062 Uiso calc R 1 . . H
  H3C3 0.7214 0.7229 1.0161 0.062 Uiso calc R 1 . . H
  Cl1 0.74626(9) 0.36234(4) 0.90364(6) 0.03138(16) Uani d . 1 . . Cl
  O1 0.6949(4) 0.40986(18) 0.7876(3) 0.0633(8) Uani d . 1 . . O
  O2 0.6157(4) 0.29075(16) 0.8613(3) 0.0616(7) Uani d . 1 . . O
  O3 0.9525(3) 0.33450(14) 0.9693(2) 0.0438(5) Uani d . 1 . . O
  O4 0.7192(4) 0.41211(17) 0.9904(2) 0.0575(6) Uani d . 1 . . O
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 0.02961(19) 0.02659(18) 0.02772(19) -0.00017(12) 0.01688(15) -0.00089(12)
  N1A 0.0321(11) 0.0274(11) 0.0292(11) 0.0026(9) 0.0189(9) 0.0015(9)
  N2A 0.0328(11) 0.0311(11) 0.0258(11) 0.0001(9) 0.0162(9) -0.0017(9)
  C3A 0.0328(13) 0.0363(14) 0.0304(14) -0.0010(11) 0.0162(11) -0.0045(11)
  C4A 0.0294(13) 0.0344(14) 0.0361(15) -0.0026(11) 0.0169(12) -0.0033(11)
  C5A 0.0307(13) 0.0261(13) 0.0337(13) 0.0029(10) 0.0191(11) 0.0025(10)
  N1B 0.0313(11) 0.0281(11) 0.0327(12) 0.0027(9) 0.0190(10) 0.0018(9)
  C2B 0.0308(13) 0.0259(12) 0.0333(13) 0.0055(10) 0.0192(11) 0.0033(10)
  C3B 0.0382(15) 0.0295(14) 0.0457(16) -0.0016(11) 0.0261(13) -0.0021(12)
  C4B 0.0446(16) 0.0338(15) 0.0523(18) -0.0021(12) 0.0343(15) 0.0028(13)
  C5B 0.0451(16) 0.0368(14) 0.0425(16) 0.0041(12) 0.0326(14) 0.0053(12)
  C6B 0.0381(14) 0.0337(14) 0.0329(14) 0.0014(11) 0.0229(12) -0.0006(11)
  N1C 0.0395(13) 0.0358(13) 0.0393(13) -0.0026(10) 0.0251(11) -0.0020(10)
  C2C 0.0345(14) 0.0334(14) 0.0333(14) -0.0016(11) 0.0208(12) 0.0003(11)
  C3C 0.0500(17) 0.0390(16) 0.0388(16) -0.0050(13) 0.0270(14) -0.0085(12)
  Cl1 0.0335(3) 0.0335(3) 0.0279(3) 0.0029(2) 0.0178(3) 0.0026(2)
  O1 0.0560(14) 0.0840(18) 0.0649(16) 0.0363(13) 0.0432(13) 0.0494(14)
  O2 0.0594(15) 0.0506(14) 0.0763(18) -0.0185(12) 0.0390(14) -0.0204(13)
  O3 0.0346(10) 0.0522(13) 0.0399(11) 0.0126(9) 0.0182(9) 0.0105(10)
  O4 0.0550(14) 0.0708(16) 0.0488(13) 0.0030(12) 0.0304(12) -0.0214(12)
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 N1A . 1.952(2) Yes
  Cu N2A 3_666 1.953(2) Yes
  Cu N1B . 2.031(2) Yes
  Cu N1C . 2.005(2) Yes
  Cu O1 . 2.330(2) Yes
  N1A C5A . 1.349(3) ?
  N1A N2A . 1.362(3) ?
  N2A C3A . 1.358(3) ?
  C3A C4A . 1.378(4) ?
  C3A H3A . 0.9500 ?
  C4A C5A . 1.389(4) ?
  C4A H4A . 0.9500 ?
  C5A C2B . 1.462(4) ?
  N1B C6B . 1.346(3) ?
  N1B C2B . 1.349(3) ?
  C2B C3B . 1.389(4) ?
  C3B C4B . 1.386(4) ?
  C3B H3B . 0.9500 ?
  C4B C5B . 1.382(4) ?
  C4B H4B . 0.9500 ?
  C5B C6B . 1.378(4) ?
  C5B H5B . 0.9500 ?
  C6B H6B . 0.9500 ?
  N1C C2C . 1.135(4) ?
  C2C C3C . 1.451(4) ?
  C3C H3C1 . 0.9800 ?
  C3C H3C2 . 0.9800 ?
  C3C H3C3 . 0.9800 ?
  Cl1 O1 . 1.438(2) ?
  Cl1 O2 . 1.432(2) ?
  Cl1 O3 . 1.441(2) ?
  Cl1 O4 . 1.427(2) ?