#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012954.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_2012954
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i114
_journal_page_last  i118
_publ_section_title
;
Bis(trichlorophosphino)iminium salts, [Cl~3~P\\db N\\db PCl~3~]^+^, with
transition metal halide counter-ions
;
loop_
_publ_author_name
  'Rivard, Eric'
  'McWilliams, Andrew R.'
  'Lough, Alan J.'
  'Manners, Ian'
_chemical_formula_moiety  'Cl6 N P2 1+, Cl6 Ta 1-'
_chemical_formula_sum  'Cl12 N P2 Ta'
_chemical_formula_iupac  '(Cl6 N P2) [Ta1 Cl6]'
_chemical_formula_weight  682.30
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.3957(5)
_cell_length_b  8.5165(4)
_cell_length_c  15.0937(5)
_cell_angle_alpha  90.00
_cell_angle_beta  103.855(3)
_cell_angle_gamma  90.00
_cell_volume  1671.86(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  2.711
_diffrn_ambient_temperature  150.0(10)
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
  Ta1 0.5000 0.5000 0.5000 0.01880(11) Uani d S 1 . . Ta
  Cl1 0.43104(9) 0.52079(12) 0.34243(7) 0.0296(2) Uani d . 1 . . Cl
  Cl2 0.33754(7) 0.55757(14) 0.52638(7) 0.0298(2) Uani d . 1 . . Cl
  Cl3 0.46034(8) 0.23099(12) 0.49147(7) 0.0295(2) Uani d . 1 . . Cl
  Cl4 0.36758(8) -0.13868(14) 0.67504(9) 0.0427(3) Uani d . 1 . . Cl
  Cl5 0.33272(8) 0.06577(15) 0.83807(7) 0.0348(3) Uani d . 1 . . Cl
  Cl6 0.29916(8) 0.21558(13) 0.64515(7) 0.0321(2) Uani d . 1 . . Cl
  P1 0.38721(7) 0.07149(12) 0.72910(7) 0.0225(2) Uani d . 1 . . P
  N1 0.5000 0.1287(6) 0.7500 0.0370(13) Uani d S 1 . . N
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
  Ta1 0.02090(15) 0.01762(16) 0.01829(16) -0.00047(7) 0.00553(10) -0.00070(7)
  Cl1 0.0359(6) 0.0331(6) 0.0183(5) -0.0020(4) 0.0038(4) 0.0012(4)
  Cl2 0.0248(5) 0.0325(6) 0.0340(5) 0.0014(4) 0.0111(4) -0.0050(5)
  Cl3 0.0342(5) 0.0196(5) 0.0342(5) -0.0025(4) 0.0070(4) -0.0014(4)
  Cl4 0.0365(6) 0.0271(6) 0.0625(8) -0.0012(5) 0.0079(5) -0.0178(5)
  Cl5 0.0380(6) 0.0379(7) 0.0311(5) -0.0031(5) 0.0134(4) 0.0057(5)
  Cl6 0.0295(5) 0.0343(6) 0.0312(5) 0.0045(4) 0.0044(4) 0.0079(4)
  P1 0.0185(4) 0.0185(6) 0.0311(5) -0.0004(4) 0.0070(4) 0.0000(4)
  N1 0.020(2) 0.026(3) 0.064(4) 0.000 0.009(2) 0.000
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
  Ta1 Cl1 . 2.3428(11) y
  Ta1 Cl3 . 2.3484(10) y
  Ta1 Cl2 . 2.3559(9) y
  Cl4 P1 . 1.9586(15) ?
  Cl5 P1 . 1.9532(14) ?
  Cl6 P1 . 1.9460(14) ?
  P1 N1 . 1.546(2) y