#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012953.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_2012953
_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
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Rivard, Eric'
  'McWilliams, Andrew R.'
  'Lough, Alan J.'
  'Manners, Ian'
_chemical_formula_moiety  'Cl6 N P2 1+, Cl6 Nb 1-'
_chemical_formula_sum  'Cl12 N Nb P2'
_chemical_formula_iupac  '(Cl6 N P2) [Nb Cl6]'
_chemical_formula_weight  594.26
_symmetry_cell_setting  monoclinic
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  13.4095(7)
_cell_length_b  8.5268(6)
_cell_length_c  15.0432(9)
_cell_angle_alpha  90.00
_cell_angle_beta  103.928(4)
_cell_angle_gamma  90.00
_cell_volume  1669.47(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  2.364
_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
  Nb1 0.5000 0.5000 0.5000 0.01987(14) Uani d S 1 . . Nb
  Cl1 0.43029(6) 0.52104(10) 0.34174(5) 0.03082(19) Uani d . 1 . . Cl
  Cl2 0.33755(5) 0.55809(10) 0.52679(5) 0.0305(2) Uani d . 1 . . Cl
  Cl3 0.46019(6) 0.23098(9) 0.49137(5) 0.02995(19) Uani d . 1 . . Cl
  Cl4 0.36747(6) -0.13810(10) 0.67486(7) 0.0428(2) Uani d . 1 . . Cl
  Cl5 0.33281(6) 0.06664(10) 0.83832(5) 0.0349(2) Uani d . 1 . . Cl
  Cl6 0.29883(6) 0.21551(10) 0.64448(5) 0.0327(2) Uani d . 1 . . Cl
  P1 0.38737(5) 0.07236(9) 0.72896(5) 0.02275(19) Uani d . 1 . . P
  N1 0.5000 0.1297(5) 0.7500 0.0342(9) 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
  Nb1 0.0221(2) 0.0193(2) 0.0186(2) -0.00044(12) 0.00564(14) -0.00037(12)
  Cl1 0.0373(4) 0.0343(4) 0.0195(3) -0.0025(3) 0.0042(3) 0.0018(3)
  Cl2 0.0254(4) 0.0340(4) 0.0343(4) 0.0006(3) 0.0113(3) -0.0056(3)
  Cl3 0.0349(4) 0.0202(4) 0.0339(4) -0.0027(3) 0.0067(3) -0.0010(3)
  Cl4 0.0375(4) 0.0274(5) 0.0617(6) -0.0019(3) 0.0087(4) -0.0169(4)
  Cl5 0.0379(4) 0.0387(5) 0.0306(4) -0.0030(3) 0.0128(3) 0.0059(3)
  Cl6 0.0306(4) 0.0351(5) 0.0307(4) 0.0041(3) 0.0039(3) 0.0072(3)
  P1 0.0183(3) 0.0197(4) 0.0305(4) 0.0002(3) 0.0065(3) -0.0008(3)
  N1 0.0221(17) 0.025(2) 0.056(2) 0.000 0.0105(16) 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
  Nb1 Cl1 . 2.3457(7) y
  Nb1 Cl3 . 2.3517(7) y
  Nb1 Cl2 . 2.3613(7) y
  Cl4 P1 . 1.9620(11) ?
  Cl5 P1 . 1.9554(11) ?
  Cl6 P1 . 1.9464(10) ?
  P1 N1 . 1.5460(14) y
_cod_database_code 2012953