#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008371.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_2008371
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  506
_journal_page_last  508
_publ_section_title
;
The oxotungsten(IV) complex
[WOCl(Ph~2~PCH~2~CH~2~PPh~2~)~2~]PF~6~^.^CHCl~3~
;
loop_
_publ_author_name
  'Llusar, R.'
  'Mata, J.'
  'Peris, E.'
  'K\"ockerling, M.'
_chemical_formula_moiety  'C53 H49 Cl4 F6 O P5 W'
_chemical_formula_sum  'C53 H49 Cl4 F6 O P5 W'
_chemical_formula_iupac  '[W O Cl (C26 H24 P2)2] PF6, CH Cl3'
_chemical_formula_weight  1296.491
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  11.684(2)
_cell_length_b  14.943(3)
_cell_length_c  16.749(3)
_cell_angle_alpha  105.790(10)
_cell_angle_beta  106.850(10)
_cell_angle_gamma  91.360(10)
_cell_volume  2676.0(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.609
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_type_symbol
  W1 0.23154(2) 0.73650(2) 0.750720(10)
  0.02755(7) Uani W
  P1 0.37750(10)
  0.66780(10)
  0.66869(9) 0.0314(5) Uani P
  P2 0.33700(10)
  0.63580(10)
  0.84442(9) 0.0319(5) Uani P
  P3 0.11040(10)
  0.82110(10)
  0.84658(9) 0.0304(5) Uani P
  P4 0.15160(10)
  0.85560(10)
  0.67158(9) 0.0316(5) Uani P
  Cl1 0.38490(10)
  0.86700(10)
  0.82695(9) 0.0455(5) Uani Cl
  O1 0.1154(3) 0.6359(3) 0.6876(2) 0.0403(9) Uani O
  C1 0.3052(5) 0.5806(4) 0.5649(3) 0.0370(10)
  Uani C
  C2 0.3591(6) 0.5036(4) 0.5332(4) 0.0570(10)
  Uani C
  C3 0.3044(7) 0.4430(5) 0.4505(5) 0.0770(10)
  Uani C
  C4 0.1971(7) 0.4572(6) 0.3993(5) 0.0850(10)
  Uani C
  C5 0.1433(7) 0.5328(6) 0.4311(5) 0.1010(10)
  Uani C
  C6 0.1968(6) 0.5954(5) 0.5120(4) 0.0750(10)
  Uani C
  C7 0.4864(5) 0.7378(4) 0.6440(4) 0.0390(10)
  Uani C
  C8 0.5848(5) 0.7906(5) 0.7108(4) 0.0540(10)
  Uani C
  C9 0.6733(6) 0.8357(5) 0.6938(5) 0.0660(10)
  Uani C
  C10 0.6636(6) 0.8341(5) 0.6096(5) 0.0660(10)
  Uani C
  C11 0.5663(6) 0.7839(5) 0.5423(4) 0.0600(10)
  Uani C
  C12 0.4759(5) 0.7364(4) 0.5594(4) 0.0470(10)
  Uani C
  C13 0.4760(5) 0.6039(4) 0.7360(4) 0.0450(10)
  Uani C
  C14 0.4022(5) 0.5506(4) 0.7729(4) 0.0440(10)
  Uani C
  C15 0.4628(5) 0.6829(4) 0.9445(3) 0.0360(10)
  Uani C
  C16 0.5361(6) 0.6219(5) 0.9791(4) 0.0540(10)
  Uani C
  C17 0.6263(6) 0.6554(5) 1.0585(4) 0.0680(10)
  Uani C
  C18 0.6469(6) 0.7481(5) 1.1020(4) 0.0650(10)
  Uani C
  C19 0.5757(6) 0.8095(5) 1.0678(4) 0.0610(10)
  Uani C
  C20 0.4821(5) 0.7765(4) 0.9897(4) 0.0480(10)
  Uani C
  C21 0.2393(5) 0.5626(4) 0.8743(4) 0.0390(10)
  Uani C
  C22 0.1564(6) 0.4919(4) 0.8098(4) 0.0530(10)
  Uani C
  C23 0.0794(6) 0.4371(5) 0.8331(5) 0.0700(10)
  Uani C
  C24 0.0856(7) 0.4540(5) 0.9171(5) 0.0740(10)
  Uani C
  C25 0.1646(6) 0.5222(5) 0.9820(5) 0.0640(10)
  Uani C
  C26 0.2433(6) 0.5782(4) 0.9613(4) 0.0480(10)
  Uani C
  C27 -0.0128(5) 0.7583(4) 0.8623(3) 0.0360(10)
  Uani C
  C28 -0.0384(5) 0.6629(4) 0.8292(4) 0.0470(10)
  Uani C
  C29 -0.1316(6) 0.6161(5) 0.8446(4) 0.0570(10)
  Uani C
  C30 -0.1995(6) 0.6653(5) 0.8921(4) 0.0610(10)
  Uani C
  C31 -0.1728(6) 0.7614(5) 0.9260(5) 0.0650(10)
  Uani C
  C32 -0.0834(5) 0.8078(5) 0.9106(4) 0.0530(10)
  Uani C
  C33 0.1979(5) 0.8859(4) 0.9581(3) 0.0360(10)
  Uani C
  C34 0.2520(5) 0.9763(4) 0.9796(4) 0.0490(10)
  Uani C
  C35 0.3255(6) 1.0182(5) 1.0625(4) 0.0640(10)
  Uani C
  C36 0.3475(6) 0.9725(5) 1.1241(4) 0.0600(10)
  Uani C
  C37 0.2942(6) 0.8832(5) 1.1045(4) 0.0570(10)
  Uani C
  C38 0.2195(6) 0.8393(4) 1.0209(3) 0.0480(10)
  Uani C
  C39 0.0350(5) 0.9092(4) 0.7970(4) 0.0420(10)
  Uani C
  C40 0.1091(5) 0.9503(4) 0.7510(4) 0.0410(10)
  Uani C
  C41 0.0131(5) 0.8232(4) 0.5786(3) 0.0380(10)
  Uani C
  C42 -0.0345(5) 0.8921(4) 0.5402(4) 0.0450(10)
  Uani C
  C43 -0.1373(5) 0.8708(5) 0.4698(4) 0.0560(10)
  Uani C
  C44 -0.1917(6) 0.7809(6) 0.4357(4) 0.0700(10)
  Uani C
  C45 -0.1467(6) 0.7126(5) 0.4728(4) 0.0630(10)
  Uani C
  C46 -0.0448(5) 0.7331(4) 0.5445(4) 0.0510(10)
  Uani C
  C47 0.2524(5) 0.9195(4) 0.6357(4) 0.0390(10)
  Uani C
  C48 0.3249(6) 1.0001(4) 0.6897(4) 0.0540(10)
  Uani C
  C49 0.4021(6) 1.0462(5) 0.6609(5) 0.0670(10)
  Uani C
  C50 0.4080(6) 1.0132(5) 0.5794(5) 0.0690(10)
  Uani C
  C51 0.3383(6) 0.9320(5) 0.5240(5) 0.0720(10)
  Uani C
  C52 0.2594(5) 0.8845(5) 0.5511(4) 0.0500(10)
  Uani C
  C53 0.0949(7) 0.8292(5) 0.2519(4) 0.0630(10)
  Uani C
  Cl2 0.0099(3) 0.8208(2) 0.3207(2) 0.1021(9) Uani Cl
  Cl3 0.0017(2) 0.8142(2) 0.14650(10)
  0.0929(8) Uani Cl
  Cl4 0.1842(2) 0.9386(2) 0.29310(10)
  0.0823(8) Uani Cl
  P5 0.6298(2) 0.33890(10)
  0.73940(10)
  0.0656(7) Uani P
  F1 0.6366(6) 0.4344(4) 0.8030(5) 0.1770(10)
  Uani F
  F2 0.6275(7) 0.2456(5) 0.6758(5) 0.2140(10)
  Uani F
  F3 0.7549(7) 0.3601(6) 0.7431(8) 0.2610(10)
  Uani F
  F4 0.6901(10) 0.2971(6) 0.8073(5) 0.2630(10)
  Uani F
  F5 0.5723(10) 0.3806(6) 0.6723(5) 0.2730(10)
  Uani F
  F6 0.5110(8) 0.3221(7) 0.7403(9) 0.3190(10)
  Uani F
  H2A 0.43482 0.49222 0.56854 0.084(2) Uiso H
  H3A 0.34204 0.38922 0.4288 0.084(2) Uiso H
  H4A 0.15955 0.41459 0.34231 0.084(2) Uiso H
  H5A 0.06775 0.54426 0.39545 0.084(2) Uiso H
  H6A 0.15764 0.64833 0.53347 0.084(2) Uiso H
  H8A 0.59068 0.79328 0.76976 0.069(2) Uiso H
  H9A 0.7424 0.86994 0.74046 0.069(2) Uiso H
  H10A 0.72471 0.86803 0.59805 0.069(2) Uiso H
  H11A 0.55975 0.78205 0.48341 0.069(2) Uiso H
  H12A 0.4072 0.7014 0.51282 0.069(2) Uiso H
  H13A 0.53633 0.64752 0.78324 0.074(2) Uiso H
  H13B 0.51559 0.56149 0.70137 0.074(2) Uiso H
  H14A 0.3392 0.5092 0.72592 0.036(2) Uiso H
  H14B 0.45146 0.51393 0.80535 0.036(2) Uiso H
  H16A 0.52341 0.55641 0.94807 0.055(2) Uiso H
  H17A 0.67615 0.61303 1.08245 0.055(2) Uiso H
  H18A 0.70968 0.77058 1.15678 0.055(2) Uiso H
  H19A 0.59055 0.87534 1.09778 0.055(2) Uiso H
  H20A 0.43044 0.81859 0.9668 0.055(2) Uiso H
  H22A 0.15234 0.48156 0.74981 0.063(2) Uiso H
  H23A 0.02286 0.38772 0.78917 0.063(2) Uiso H
  H24A 0.03285 0.41599 0.93225 0.063(2) Uiso H
  H25A 0.1665 0.53271 1.04159 0.063(2) Uiso H
  H26A 0.29934 0.62717 1.00616 0.063(2) Uiso H
  H28A 0.00809 0.62874 0.79486 0.063(2) Uiso H
  H29A -0.14763 0.54916 0.82297 0.063(2) Uiso H
  H30A -0.26488 0.63385 0.90152 0.063(2) Uiso H
  H31A -0.21975 0.79553 0.96002 0.063(2) Uiso H
  H32A -0.0671 0.87466 0.9335 0.063(2) Uiso H
  H34A 0.237 1.00959 0.93666 0.055(2) Uiso H
  H35A 0.36243 1.08112 1.07774 0.055(2) Uiso H
  H36A 0.40096 1.0024 1.18164 0.055(2) Uiso H
  H37A 0.30774 0.85155 1.14857 0.055(2) Uiso H
  H38A 0.18264 0.77643 1.00604 0.055(2) Uiso H
  H39A 0.01842 0.95834 0.84137 0.048(2) Uiso H
  H39B -0.04041 0.8797 0.75481 0.048(2) Uiso H
  H40A 0.06408 0.99137 0.72185 0.034(2) Uiso H
  H40B 0.18046 0.98622 0.79405 0.034(2) Uiso H
  H42A 0.00433 0.95514 0.56374 0.055(2) Uiso H
  H43A -0.16973 0.91819 0.44365 0.055(2) Uiso H
  H44A -0.26315 0.76576 0.38627 0.055(2) Uiso H
  H45A -0.18532 0.64959 0.44812 0.055(2) Uiso H
  H46A -0.01433 0.68581 0.5714 0.055(2) Uiso H
  H48A 0.32187 1.02355 0.74833 0.059(2) Uiso H
  H49 0.45086 1.1031 0.69852 0.059(2) Uiso H
  H50 0.46264 1.04483 0.56029 0.059(2) Uiso H
  H51 0.34358 0.9091 0.46599 0.059(2) Uiso H
  H52 0.20983 0.82839 0.51248 0.059(2) Uiso H
  H53 0.14726 0.7806 0.25081 0.068(2) Uiso H
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
  W1 0.03140(10)
  0.02840(10)
  0.02530(10)
  0.00641(8) 0.00959(8) 0.01058(7)
  P1 0.0298(7) 0.0346(7) 0.0295(6) 0.0047(6) 0.0103(5) 0.0076(5)
  P2 0.0337(7) 0.0314(7) 0.0320(7) 0.0044(6) 0.0079(6) 0.0137(5)
  P3 0.0303(7) 0.0328(7) 0.0305(6) 0.0029(6) 0.0120(5) 0.0105(5)
  P4 0.0310(7) 0.0357(7) 0.0330(7) 0.0055(6) 0.0101(5) 0.0177(5)
  Cl1 0.0419(7) 0.0491(8) 0.0435(7) -0.0038(6) 0.0094(6) 0.0150(6)
  O1 0.0220(10)
  0.0740(10)
  0.0410(10)
  0.0100(10)
  0.0120(10)
  0.0410(10)
  C1 0.037(2) 0.036(2) 0.0330(10)
  -0.0070(10)
  0.0090(10)
  0.0040(10)
  C2 0.052(2) 0.049(2) 0.061(2) 0.007(2) 0.014(2) 0.001(2)
  C3 0.096(2) 0.047(2) 0.069(2) 0.005(2) 0.029(2) -0.013(2)
  C4 0.095(2) 0.088(2) 0.049(2) -0.016(2) 0.018(2) -0.010(2)
  C5 0.079(2) 0.131(2) 0.047(2) 0.018(2) -0.016(2) -0.010(2)
  C6 0.066(2) 0.084(2) 0.049(2) 0.022(2) 0.001(2) -0.005(2)
  C7 0.0350(10)
  0.033(2) 0.050(2) 0.0040(10)
  0.0210(10)
  0.0090(10)
  C8 0.043(2) 0.066(2) 0.046(2) -0.014(2) 0.0180(10)
  0.000(2)
  C9 0.049(2) 0.069(2) 0.066(2) -0.020(2) 0.026(2) -0.012(2)
  C10 0.062(2) 0.049(2) 0.093(2) -0.012(2) 0.049(2) 0.007(2)
  C11 0.070(2) 0.060(2) 0.061(2) -0.004(2) 0.0360(10)
  0.019(2)
  C12 0.050(2) 0.047(2) 0.049(2) 0.001(2) 0.0220(10)
  0.0170(10)
  C13 0.046(2) 0.052(2) 0.042(2) 0.0150(10)
  0.0170(10)
  0.0170(10)
  C14 0.057(2) 0.039(2) 0.0350(10)
  0.013(2) 0.0090(10)
  0.0150(10)
  C15 0.0320(10)
  0.045(2) 0.0340(10)
  0.0060(10)
  0.0080(10)
  0.0170(10)
  C16 0.051(2) 0.055(2) 0.057(2) 0.015(2) 0.007(2) 0.0280(10)
  C17 0.051(2) 0.097(2) 0.057(2) 0.029(2) 0.001(2) 0.038(2)
  C18 0.044(2) 0.089(2) 0.051(2) 0.008(2) -0.001(2) 0.018(2)
  C19 0.064(2) 0.062(2) 0.044(2) -0.001(2) 0.006(2) 0.007(2)
  C20 0.048(2) 0.056(2) 0.038(2) 0.008(2) 0.0090(10)
  0.0160(10)
  C21 0.040(2) 0.0330(10)
  0.047(2) 0.0080(10)
  0.0100(10)
  0.0190(10)
  C22 0.057(2) 0.039(2) 0.062(2) -0.002(2) 0.012(2) 0.0190(10)
  C23 0.060(2) 0.047(2) 0.098(2) -0.017(2) 0.020(2) 0.019(2)
  C24 0.067(2) 0.063(2) 0.119(2) 0.004(2) 0.048(2) 0.046(2)
  C25 0.073(2) 0.068(2) 0.073(2) 0.012(2) 0.041(2) 0.035(2)
  C26 0.049(2) 0.048(2) 0.053(2) 0.006(2) 0.0170(10)
  0.0220(10)
  C27 0.0350(10)
  0.044(2) 0.0340(10)
  0.0020(10)
  0.0130(10)
  0.0170(10)
  C28 0.038(2) 0.056(2) 0.047(2) -0.003(2) 0.0130(10)
  0.0160(10)
  C29 0.051(2) 0.052(2) 0.068(2) -0.009(2) 0.016(2) 0.023(2)
  C30 0.037(2) 0.092(2) 0.071(2) 0.003(2) 0.0210(10)
  0.049(2)
  C31 0.045(2) 0.091(2) 0.079(2) 0.016(2) 0.0370(10)
  0.039(2)
  C32 0.047(2) 0.061(2) 0.061(2) 0.006(2) 0.0300(10)
  0.019(2)
  C33 0.0340(10)
  0.044(2) 0.0290(10)
  0.0050(10)
  0.0090(10)
  0.0080(10)
  C34 0.055(2) 0.036(2) 0.048(2) -0.009(2) 0.007(2) 0.0100(10)
  C35 0.065(2) 0.045(2) 0.062(2) -0.009(2) 0.001(2) 0.004(2)
  C36 0.055(2) 0.064(2) 0.044(2) 0.004(2) 0.003(2) -0.001(2)
  C37 0.064(2) 0.073(2) 0.0330(10)
  0.014(2) 0.0090(10)
  0.0160(10)
  C38 0.063(2) 0.045(2) 0.0340(10)
  0.006(2) 0.0120(10)
  0.0120(10)
  C39 0.048(2) 0.045(2) 0.0430(10)
  0.0230(10)
  0.0190(10)
  0.0200(10)
  C40 0.051(2) 0.0360(10)
  0.0440(10)
  0.0110(10)
  0.0150(10)
  0.0210(10)
  C41 0.0290(10)
  0.051(2) 0.0400(10)
  0.0050(10)
  0.0110(10)
  0.0210(10)
  C42 0.039(2) 0.057(2) 0.049(2) 0.0100(10)
  0.0130(10)
  0.0330(10)
  C43 0.038(2) 0.081(2) 0.058(2) 0.010(2) 0.0100(10)
  0.0390(10)
  C44 0.032(2) 0.130(2) 0.054(2) 0.007(2) 0.0040(10)
  0.045(2)
  C45 0.044(2) 0.071(2) 0.064(2) -0.012(2) 0.002(2) 0.021(2)
  C46 0.043(2) 0.056(2) 0.048(2) 0.002(2) 0.0010(10)
  0.0210(10)
  C47 0.0330(10)
  0.043(2) 0.048(2) 0.0080(10)
  0.0090(10)
  0.0310(10)
  C48 0.056(2) 0.055(2) 0.053(2) -0.004(2) 0.011(2) 0.0300(10)
  C49 0.047(2) 0.072(2) 0.086(2) -0.011(2) 0.008(2) 0.045(2)
  C50 0.048(2) 0.082(2) 0.112(2) 0.011(2) 0.041(2) 0.066(2)
  C51 0.076(2) 0.091(2) 0.083(2) 0.029(2) 0.054(2) 0.046(2)
  C52 0.048(2) 0.062(2) 0.055(2) 0.012(2) 0.0250(10)
  0.0280(10)
  C53 0.079(2) 0.051(2) 0.069(2) 0.019(2) 0.036(2) 0.017(2)
  Cl2 0.1380(10)
  0.0930(10)
  0.1000(10)
  0.0090(10)
  0.0730(10)
  0.0310(10)
  Cl3 0.1040(10)
  0.0960(10)
  0.0700(10)
  -0.0050(10)
  0.0219(10) 0.0156(10)
  Cl4 0.0880(10)
  0.0690(10)
  0.0850(10)
  0.0042(10) 0.0244(10) 0.0176(9)
  P5 0.0640(10)
  0.0499(9) 0.0800(10)
  0.0152(9) 0.0167(9) 0.0188(8)
  F1 0.136(2) 0.108(2) 0.178(2) 0.067(2) -0.048(2) -0.035(2)
  F2 0.206(2) 0.145(2) 0.168(2) 0.094(2) -0.032(2) -0.065(2)
  F3 0.164(2) 0.151(2) 0.517(2) 0.028(2) 0.202(2) 0.074(2)
  F4 0.465(2) 0.225(2) 0.149(2) 0.221(2) 0.098(2) 0.114(2)
  F5 0.446(2) 0.231(2) 0.117(2) 0.215(2) 0.023(2) 0.065(2)
  F6 0.160(2) 0.210(2) 0.618(2) -0.008(2) 0.222(2) 0.064(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  W1 P1 2.554(2) yes
  W1 P2 2.550(2) yes
  W1 P3 2.544(2) yes
  W1 P4 2.538(2) yes
  W1 Cl1 2.4080(10)
  yes
  W1 O1 1.851(3) yes
  P1 C1 1.816(5) no
  P1 C7 1.834(7) no
  P1 C13 1.842(6) no
  P2 C14 1.838(6) no
  P2 C15 1.829(5) no
  P2 C21 1.822(7) no
  P3 C27 1.821(6) no
  P3 C33 1.826(4) no
  P3 C39 1.851(6) no
  P4 C40 1.847(6) no
  P4 C41 1.836(5) no
  P4 C47 1.824(7) no
  C1 C2 1.378(9) no
  C1 C6 1.381(9) no
  C2 C3 1.386(8) no
  C3 C4 1.360(10)
  no
  C4 C5 1.360(10)
  no
  C5 C6 1.376(9) no
  C7 C8 1.388(7) no
  C8 C9 1.360(10)
  no
  C10 C9 1.380(10)
  no
  C11 C10 1.372(8) no
  C12 C7 1.381(9) no
  C12 C11 1.400(10)
  no
  C14 C13 1.520(10)
  no
  C15 C20 1.375(8) no
  C16 C15 1.392(9) no
  C17 C16 1.388(8) no
  C18 C17 1.360(10)
  no
  C19 C18 1.380(10)
  no
  C19 C20 1.394(7) no
  C22 C21 1.395(7) no
  C23 C22 1.400(10)
  no
  C24 C23 1.340(10)
  no
  C25 C24 1.358(9) no
  C26 C21 1.398(9) no
  C26 C25 1.400(10)
  no
  C27 C32 1.403(9) no
  C28 C27 1.372(8) no
  C29 C28 1.400(10)
  no
  C29 C30 1.370(10)
  no
  C31 C30 1.380(10)
  no
  C32 C31 1.360(10)
  no
  C34 C33 1.384(8) no
  C35 C34 1.367(8) no
  C36 C35 1.360(10)
  no
  C37 C36 1.370(10)
  no
  C38 C33 1.382(9) no
  C39 C40 1.530(10)
  no
  C42 C41 1.401(9) no
  C43 C42 1.376(7) no
  C44 C43 1.370(10)
  no
  C45 C44 1.370(10)
  no
  C46 C41 1.382(8) no
  C46 C45 1.381(8) no
  C47 C52 1.397(9) no
  C48 C47 1.378(7) no
  C49 C48 1.390(10)
  no
  C49 C50 1.340(10)
  no
  C51 C50 1.378(9) no
  C52 C51 1.390(10)
  no
  C53 Cl2 1.751(9) no
  C53 Cl3 1.736(7) no
  C53 Cl4 1.768(7) no
  P5 F1 1.514(6) no
  P5 F2 1.501(7) no
  P5 F3 1.470(10)
  no
  P5 F4 1.457(9) no
  P5 F5 1.438(9) no
  P5 F6 1.410(10)
  no