#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012545.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_2012545
_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+ , 1.29P F6 - , 0.714Cl O4 -'
_chemical_formula_sum  'C18 H24 Cl0.714 Cu F7.716 N12 O2.86 P1.29'
_chemical_formula_iupac  '[Cu (C3 H4 N2)6] (P F6)1.29 (Cl O4)0.71'
_chemical_formula_weight  729.90
_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  9.9950(10)
_cell_length_b  9.9950(10)
_cell_length_c  8.0520(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  696.63(13)
_cell_formula_units_Z  1
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.740
_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  .0288(2) Uani d SU 1 . . Cu
  N1  .1117(2)  .1999(2)  .1531(2)  .0448(5) Uani d U 1 . . N
  N2  .2639(2)  .3012(2)  .1476(2)  .0497(5) Uani d U 1 . . N
  H2  .3261  .3003  .0708  .060 Uiso calc R 1 . . H
  C1  .0626(3)  .2429(3)  .2872(3)  .0507(6) Uani d U 1 . . C
  H1  -.0415  .1924  .3244  .061 Uiso calc R 1 . . H
  C2  .1822(3)  .3694(3)  .3641(3)  .0522(6) Uani d U 1 . . C
  H2A  .1772  .4218  .4602  .063 Uiso calc R 1 . . H
  C3  .3099(3)  .4026(3)  .2708(3)  .0571(6) Uani d U 1 . . C
  H3  .4126  .4835  .2909  .068 Uiso calc R 1 . . H
  P  .6667  .3333  .14457(13)  .0431(3) Uani d SPDU  .643(6) . 1 P
  F1  .6445(3)  .1946(3)  .0207(3)  .0465(7) Uani d PDU  .643(6) . 1 F
  F2  .5269(3)  .2137(3)  .2488(3)  .0607(11) Uani d PDU  .643(6) . 1 F
  Cl  .6667  .3333  .14457(13)  .0431(3) Uani d SPDU  .357(6) . 2 Cl
  O1A  .6667  .3333  .3225(15)  .155(8) Uani d SPDU  .357(6) . 2 O
  O2A  .5774(18)  .1831(12)  .0960(18)  .163(7) Uani d PDU  .357(6) . 2 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  .0298(2)  .0298(2)  .0267(3)  .01492(11)  .000  .000
  N1  .0418(10)  .0669(13)  .0323(9)  .0321(10)  .0023(7)  .0066(8)
  N2  .0516(11)  .0537(12)  .0432(11)  .0259(10)  .0129(9)  .0099(9)
  C1  .0500(13)  .0775(17)  .0349(11)  .0395(13)  .0036(10)  .0036(11)
  C2  .0694(16)  .0581(14)  .0421(13)  .0417(13)  .0029(11)  .0073(11)
  C3  .0578(15)  .0486(14)  .0606(15)  .0235(12)  .0050(12)  .0125(12)
  P  .0365(3)  .0365(3)  .0562(6)  .01827(17)  .000  .000
  F1  .0537(14)  .0396(12)  .0535(14)  .0288(11)  -.0050(10)  -.0035(10)
  F2  .0558(16)  .0590(16)  .0611(18)  .0242(12)  .0230(12)  .0222(12)
  Cl  .0365(3)  .0365(3)  .0562(6)  .01827(17)  .000  .000
  O1A  .200(13)  .200(13)  .064(6)  .100(7)  .000  .000
  O2A  .160(12)  .070(5)  .167(13)  -.011(7)  -.085(12)  -.016(7)
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 2.128(2) ?
  Cu N1 . 2.128(2) yes
  Cu N1 6 2.128(2) ?
  Cu N1 3 2.128(2) ?
  Cu N1 4 2.128(2) ?
  Cu N1 2 2.128(2) ?
  N1 N2 . 1.342(3) no
  N1 C1 . 1.342(3) no
  N2 C3 . 1.326(3) no
  N2 H2 .  .8800 no
  C1 C2 . 1.378(4) no
  C1 H1 .  .9500 no
  C2 C3 . 1.371(4) no
  C2 H2A .  .9500 no
  C3 H3 .  .9500 no
  P F2 3_665 1.554(2) no
  P F2 . 1.554(2) no
  P F2 2_655 1.554(2) no
  P F1 . 1.631(3) no
  P F1 2_655 1.631(3) no
  P F1 3_665 1.631(3) no