#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012955.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_2012955
_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+, Cl9 Ti2 1-'
_chemical_formula_sum  'Cl15 N P2 Ti2'
_chemical_formula_iupac  '(Cl6 N P2) [Ti2 Cl9]'
_chemical_formula_weight  703.50
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.9436(4)
_cell_length_b  9.0892(4)
_cell_length_c  14.2963(6)
_cell_angle_alpha  91.770(2)
_cell_angle_beta  105.714(3)
_cell_angle_gamma  107.973(2)
_cell_volume  1055.78(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  250.0(10)
_exptl_crystal_density_diffrn  2.213
_diffrn_ambient_temperature  250.0(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
  Ti1 0.35977(6) 0.20032(6) 0.07903(4) 0.03053(15) Uani d . 1 . . Ti
  Ti2 0.54436(7) 0.18594(6) 0.32013(4) 0.03525(16) Uani d . 1 . . Ti
  Cl10 0.81739(11) 0.27859(12) 0.37889(7) 0.0575(3) Uani d . 1 . . Cl
  Cl11 0.50611(12) -0.04308(10) 0.37568(6) 0.0486(2) Uani d . 1 . . Cl
  Cl12 0.48944(12) 0.30989(11) 0.43719(6) 0.0507(2) Uani d . 1 . . Cl
  Cl13 0.51682(10) 0.29241(10) -0.01527(6) 0.0430(2) Uani d . 1 . . Cl
  Cl14 0.19919(10) -0.02184(9) -0.01198(6) 0.0435(2) Uani d . 1 . . Cl
  Cl15 0.19202(10) 0.33726(10) 0.03959(6) 0.0469(2) Uani d . 1 . . Cl
  Cl16 0.25198(9) 0.11061(9) 0.21983(5) 0.03626(19) Uani d . 1 . . Cl
  Cl17 0.55712(10) 0.07112(9) 0.16598(6) 0.03882(19) Uani d . 1 . . Cl
  Cl18 0.54615(9) 0.40449(8) 0.21881(5) 0.03630(18) Uani d . 1 . . Cl
  N1 1.0190(5) 0.6578(5) 0.3119(3) 0.0703(13) Uani d PD 0.852(6) A 1 N
  P1 0.9470(2) 0.77731(19) 0.34034(16) 0.0394(10) Uani d PD 0.852(6) A 1 P
  P2 1.0800(2) 0.57493(19) 0.24280(18) 0.0396(8) Uani d PD 0.852(6) A 1 P
  Cl1 0.8195(2) 0.8451(3) 0.22815(15) 0.0813(6) Uani d PDU 0.852(6) A 1 Cl
  Cl2 1.1151(3) 0.9636(3) 0.41932(16) 0.0594(6) Uani d PDU 0.852(6) A 1 Cl
  Cl3 0.8014(3) 0.6936(3) 0.4199(2) 0.0558(5) Uani d PDU 0.852(6) A 1 Cl
  Cl4 1.2374(2) 0.4844(3) 0.31688(14) 0.0664(5) Uani d PDU 0.852(6) A 1 Cl
  Cl5 1.1869(4) 0.7110(3) 0.16047(19) 0.0633(6) Uani d PDU 0.852(6) A 1 Cl
  Cl6 0.9013(3) 0.4073(3) 0.15365(16) 0.0582(5) Uani d PDU 0.852(6) A 1 Cl
  N1A 0.9703(14) 0.6649(14) 0.2651(9) 0.072(9) Uiso d PD 0.148(6) A 2 N
  P1A 0.9404(9) 0.7795(8) 0.3313(6) 0.032(5) Uiso d PD 0.148(6) A 2 P
  P2A 1.0706(10) 0.5770(9) 0.2309(6) 0.029(4) Uiso d PD 0.148(6) A 2 P
  Cl1A 0.8152(12) 0.9016(13) 0.2593(8) 0.0716(18) Uani d PDU 0.148(6) A 2 Cl
  Cl2A 1.1438(12) 0.9262(14) 0.4175(8) 0.051(2) Uani d PDU 0.148(6) A 2 Cl
  Cl3A 0.8185(18) 0.6721(19) 0.4178(11) 0.058(2) Uani d PDU 0.148(6) A 2 Cl
  Cl4A 1.2195(11) 0.5296(14) 0.3422(7) 0.0622(19) Uani d PDU 0.148(6) A 2 Cl
  Cl5A 1.203(2) 0.691(2) 0.1519(10) 0.059(2) Uani d PDU 0.148(6) A 2 Cl
  Cl6A 0.9304(13) 0.3808(14) 0.1511(9) 0.0488(19) Uani d PDU 0.148(6) A 2 Cl
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
  Ti1 0.0302(3) 0.0306(3) 0.0295(3) 0.0084(2) 0.0087(2) 0.0032(2)
  Ti2 0.0362(3) 0.0358(3) 0.0313(3) 0.0102(3) 0.0080(2) 0.0047(2)
  Cl10 0.0377(5) 0.0667(6) 0.0557(6) 0.0091(4) 0.0021(4) 0.0170(5)
  Cl11 0.0585(5) 0.0413(5) 0.0448(5) 0.0162(4) 0.0127(4) 0.0138(4)
  Cl12 0.0669(6) 0.0525(5) 0.0342(4) 0.0229(5) 0.0143(4) 0.0007(4)
  Cl13 0.0401(4) 0.0469(5) 0.0395(4) 0.0061(4) 0.0171(4) 0.0068(3)
  Cl14 0.0446(5) 0.0372(4) 0.0391(4) 0.0025(4) 0.0107(4) -0.0035(3)
  Cl15 0.0422(5) 0.0474(5) 0.0541(5) 0.0213(4) 0.0112(4) 0.0100(4)
  Cl16 0.0333(4) 0.0391(4) 0.0356(4) 0.0073(3) 0.0141(3) 0.0051(3)
  Cl17 0.0438(4) 0.0426(4) 0.0378(4) 0.0235(4) 0.0137(3) 0.0055(3)
  Cl18 0.0379(4) 0.0295(4) 0.0353(4) 0.0057(3) 0.0074(3) 0.0020(3)
  N1 0.104(4) 0.073(3) 0.065(3) 0.057(3) 0.041(3) 0.007(2)
  P1 0.0444(13) 0.0440(13) 0.0328(9) 0.0211(7) 0.0096(5) -0.0018(4)
  P2 0.0429(10) 0.0391(10) 0.0404(9) 0.0188(6) 0.0124(6) 0.0005(5)
  Cl1 0.0887(10) 0.1117(16) 0.0548(10) 0.0615(10) 0.0052(8) 0.0223(10)
  Cl2 0.0570(9) 0.0571(11) 0.0530(7) -0.0029(7) 0.0253(7) -0.0092(7)
  Cl3 0.0517(8) 0.0523(10) 0.0591(8) 0.0039(6) 0.0262(6) -0.0057(7)
  Cl4 0.0672(8) 0.0838(12) 0.0605(9) 0.0504(8) 0.0089(7) 0.0105(8)
  Cl5 0.0782(11) 0.0428(10) 0.0620(9) 0.0034(7) 0.0291(7) 0.0056(8)
  Cl6 0.0384(9) 0.0654(11) 0.0591(7) -0.0003(7) 0.0178(7) -0.0099(7)
  Cl1A 0.086(3) 0.104(4) 0.052(3) 0.075(3) 0.013(3) 0.013(3)
  Cl2A 0.044(3) 0.055(4) 0.048(3) 0.004(3) 0.021(3) -0.005(3)
  Cl3A 0.058(4) 0.051(4) 0.052(3) -0.002(3) 0.020(3) -0.005(3)
  Cl4A 0.059(3) 0.080(4) 0.058(3) 0.043(3) 0.009(3) 0.014(3)
  Cl5A 0.073(3) 0.041(3) 0.064(3) 0.005(3) 0.040(3) 0.002(3)
  Cl6A 0.034(3) 0.045(3) 0.069(3) 0.010(2) 0.025(3) -0.025(2)
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
  Ti1 Cl15 . 2.2036(10) y
  Ti1 Cl13 . 2.2047(9) ?
  Ti1 Cl14 . 2.2065(9) ?
  Ti1 Cl17 . 2.4941(9) y
  Ti1 Cl18 . 2.5047(9) y
  Ti1 Cl16 . 2.5127(8) y
  Ti2 Cl11 . 2.2115(10) ?
  Ti2 Cl10 . 2.2256(11) ?
  Ti2 Cl12 . 2.2319(10) y
  Ti2 Cl17 . 2.4548(9) y
  Ti2 Cl16 . 2.4832(9) y
  Ti2 Cl18 . 2.4930(9) y
  N1 P1 . 1.519(3) y
  N1 P2 . 1.530(3) y
  P1 Cl1 . 1.938(2) ?
  P1 Cl2 . 1.9477(16) ?
  P1 Cl3 . 1.9531(16) ?
  P2 Cl4 . 1.934(2) ?
  P2 Cl6 . 1.9426(16) ?
  P2 Cl5 . 1.9488(18) ?
  N1A P1A . 1.517(3) ?
  N1A P2A . 1.528(3) ?
  P1A Cl1A . 1.938(2) ?
  P1A Cl2A . 1.9477(18) ?
  P1A Cl3A . 1.9532(18) ?
  P2A Cl4A . 1.934(2) ?
  P2A Cl6A . 1.9429(18) ?
  P2A Cl5A . 1.949(2) ?
_cod_database_code 2012955