#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012544.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_2012544
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m182
_journal_page_last  m185
_publ_section_title
;
A copper(II)-pyrazole complex cation with imposed \=3 symmetry
;
loop_
_publ_author_name
  'Otieno, Tom'
  'Blanton, Jaime R.'
  'Hatfield, M. Jason'
  'Asher, Sherry L.'
  'Parkin, Sean'
_chemical_formula_moiety  'C18 H24 Cu N12 2+ , 2As F6 -'
_chemical_formula_sum  'C18 H24 As2 Cu F12 N12'
_chemical_formula_iupac  '[Cu (C3 H4 N2)6] (As F6)2'
_chemical_formula_weight  849.87
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
_cell_length_a  10.1780(14)
_cell_length_b  10.1780(14)
_cell_length_c  8.0980(16)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  726.5(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.943
_diffrn_ambient_temperature  173(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  .0000  .0000  .0000  .0203(2) Uani d SU 1 . . Cu
  N1  .1098(3)  -.0880(3)  -.1530(3)  .0352(6) Uani d U 1 . . N
  N2  .2597(3)  -.0385(3)  -.1463(3)  .0367(6) Uani d U 1 . . N
  H2  .3207  .0230  -.0697  .044 Uiso calc R 1 . . H
  C1  .0610(4)  -.1772(4)  -.2872(4)  .0387(8) Uani d U 1 . . C
  H1  -.0410  -.2288  -.3250  .046 Uiso calc R 1 . . H
  C2  .1794(4)  -.1839(4)  -.3632(4)  .0421(8) Uani d U 1 . . C
  H2A  .1749  -.2392  -.4597  .050 Uiso calc R 1 . . H
  C3  .3045(4)  -.0935(4)  -.2690(5)  .0439(8) Uani d U 1 . . C
  H3  .4049  -.0737  -.2880  .053 Uiso calc R 1 . . H
  As  .3333  -.3333  .13772(7)  .0308(2) Uani d SU 1 . . As
  F1  .4574(2)  -.1859(2)  .0146(3)  .0418(5) Uani d U 1 . . F
  F2  .3121(3)  -.2072(3)  .2582(3)  .0570(6) Uani d U 1 . . F
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  .0205(3)  .0205(3)  .0200(4)  .01023(15)  .000  .000
  N1  .0308(14)  .0333(14)  .0251(13)  .0039(12)  -.0046(11)  .0027(10)
  N2  .0352(15)  .0352(15)  .0332(14)  .0125(12)  -.0095(12)  .0017(12)
  C1  .0362(17)  .0383(18)  .0283(15)  .0088(15)  -.0050(14)  .0007(13)
  C2  .053(2)  .0390(19)  .0308(16)  .0209(17)  -.0041(15)  .0044(14)
  C3  .0411(19)  .043(2)  .046(2)  .0195(16)  -.0022(16)  .0108(16)
  As  .0282(2)  .0282(2)  .0360(3)  .01409(12)  .000  .000
  F1  .0345(10)  .0319(10)  .0525(11)  .0118(8)  -.0008(9)  .0040(9)
  F2  .0624(15)  .0530(14)  .0601(14)  .0321(12)  .0024(12)  -.0180(11)
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 N1 5 2.142(3) no
  Cu N1 . 2.142(3) yes
  Cu N1 6 2.142(3) no
  Cu N1 3 2.142(3) no
  Cu N1 4 2.142(3) no
  Cu N1 2 2.142(3) no
  N1 C1 . 1.342(4) no
  N1 N2 . 1.347(4) no
  N2 C3 . 1.328(5) no
  N2 H2 .  .8800 no
  C1 C2 . 1.385(5) no
  C1 H1 .  .9500 no
  C2 C3 . 1.371(5) no
  C2 H2A .  .9500 no
  C3 H3 .  .9500 no
  As F2 2_545 1.709(2) no
  As F2 3_655 1.709(2) no
  As F2 . 1.710(2) no
  As F1 2_545 1.716(2) no
  As F1 3_655 1.716(2) no
  As F1 . 1.716(2) no