#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202444.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_2202444
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1700
_journal_page_last  o1701
_publ_section_title
;
Tris(pentafluorophenyl)phosphine oxide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Nicholson, Brian K.'
  'Thwaite, Susanna E.'
_chemical_name_common  'tris(pentafluorophenyl)phosphine oxide'
_chemical_formula_moiety  'C18 F15 O P'
_chemical_formula_sum  'C18 F15 O P'
_chemical_formula_iupac  'C18 F15 O P'
_chemical_formula_weight  548.15
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.5620(10)
_cell_length_b  20.4890(10)
_cell_length_c  18.3030(10)
_cell_angle_alpha  90
_cell_angle_beta  95.950(10)
_cell_angle_gamma  90
_cell_volume  3566.5(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  83(2)
_exptl_crystal_density_diffrn  2.042
_diffrn_ambient_temperature  83(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
  P1 0.23271(7) 0.69048(3) 0.91508(3) 0.01770(14) Uani d . 1 . . P
  O1 0.27916(18) 0.75340(8) 0.94725(9) 0.0235(4) Uani d . 1 . . O
  F12 -0.08513(14) 0.63627(7) 0.90415(8) 0.0251(3) Uani d . 1 . . F
  F13 -0.20422(15) 0.57365(7) 1.00707(9) 0.0322(4) Uani d . 1 . . F
  F14 -0.06004(18) 0.55080(8) 1.14085(9) 0.0375(4) Uani d . 1 . . F
  F15 0.21150(17) 0.59042(8) 1.16792(8) 0.0340(4) Uani d . 1 . . F
  F16 0.34134(15) 0.64740(7) 1.06102(8) 0.0275(3) Uani d . 1 . . F
  F22 0.12257(17) 0.81180(7) 0.82694(9) 0.0314(4) Uani d . 1 . . F
  F23 -0.04231(18) 0.81450(9) 0.69968(10) 0.0441(5) Uani d . 1 . . F
  F24 -0.13147(17) 0.70183(10) 0.63239(9) 0.0448(5) Uani d . 1 . . F
  F25 -0.05302(17) 0.58501(8) 0.69331(9) 0.0403(4) Uani d . 1 . . F
  F26 0.11380(15) 0.58111(7) 0.82116(8) 0.0259(3) Uani d . 1 . . F
  F32 0.31904(16) 0.54072(7) 0.94494(9) 0.0300(4) Uani d . 1 . . F
  F33 0.54156(17) 0.47978(7) 0.90027(9) 0.0371(4) Uani d . 1 . . F
  F34 0.72242(15) 0.54452(8) 0.82097(9) 0.0334(4) Uani d . 1 . . F
  F35 0.67566(16) 0.67142(8) 0.78450(9) 0.0336(4) Uani d . 1 . . F
  F36 0.45268(15) 0.73412(7) 0.82952(8) 0.0258(3) Uani d . 1 . . F
  C11 0.1359(3) 0.64334(11) 0.97756(13) 0.0187(5) Uani d . 1 . . C
  C12 -0.0040(3) 0.62411(12) 0.96733(14) 0.0207(5) Uani d . 1 . . C
  C13 -0.0693(3) 0.59247(12) 1.02085(15) 0.0245(6) Uani d . 1 . . C
  C14 0.0031(3) 0.58050(12) 1.08850(14) 0.0255(6) Uani d . 1 . . C
  C15 0.1413(3) 0.60008(12) 1.10181(14) 0.0255(6) Uani d . 1 . . C
  C16 0.2054(3) 0.63048(12) 1.04686(14) 0.0215(5) Uani d . 1 . . C
  C21 0.1221(2) 0.69569(12) 0.82870(13) 0.0194(5) Uani d . 1 . . C
  C22 0.0816(3) 0.75479(13) 0.79595(14) 0.0241(6) Uani d . 1 . . C
  C23 -0.0041(3) 0.75689(14) 0.72984(15) 0.0299(6) Uani d . 1 . . C
  C24 -0.0490(3) 0.69967(15) 0.69624(14) 0.0307(7) Uani d . 1 . . C
  C25 -0.0096(3) 0.64023(14) 0.72671(14) 0.0274(6) Uani d . 1 . . C
  C26 0.0764(2) 0.63927(12) 0.79168(14) 0.0213(5) Uani d . 1 . . C
  C31 0.3790(2) 0.64076(12) 0.89025(13) 0.0192(5) Uani d . 1 . . C
  C32 0.4050(3) 0.57518(12) 0.90656(14) 0.0227(5) Uani d . 1 . . C
  C33 0.5196(3) 0.54295(12) 0.88333(15) 0.0263(6) Uani d . 1 . . C
  C34 0.6110(3) 0.57556(13) 0.84291(14) 0.0244(6) Uani d . 1 . . C
  C35 0.5875(3) 0.63994(13) 0.82485(14) 0.0239(6) Uani d . 1 . . C
  C36 0.4730(3) 0.67152(12) 0.84864(13) 0.0212(5) Uani d . 1 . . C
  P2 0.35787(6) 0.61940(3) 0.63562(3) 0.01802(14) Uani d . 1 . . P
  O2 0.31295(18) 0.64998(8) 0.70178(9) 0.0235(4) Uani d . 1 . . O
  F42 0.20850(14) 0.51079(7) 0.69146(8) 0.0282(3) Uani d . 1 . . F
  F43 0.30154(16) 0.39320(7) 0.74170(9) 0.0335(4) Uani d . 1 . . F
  F44 0.57237(17) 0.35809(7) 0.73119(9) 0.0329(4) Uani d . 1 . . F
  F45 0.75148(15) 0.44183(7) 0.67415(8) 0.0303(4) Uani d . 1 . . F
  F46 0.66368(14) 0.55963(7) 0.62693(8) 0.0259(3) Uani d . 1 . . F
  F52 0.26525(15) 0.49966(7) 0.52869(8) 0.0250(3) Uani d . 1 . . F
  F53 0.06359(15) 0.50076(7) 0.41726(8) 0.0259(3) Uani d . 1 . . F
  F54 -0.09423(15) 0.60924(8) 0.38647(8) 0.0321(4) Uani d . 1 . . F
  F55 -0.04669(16) 0.71843(7) 0.46979(9) 0.0311(4) Uani d . 1 . . F
  F56 0.15452(15) 0.71893(7) 0.58287(8) 0.0239(3) Uani d . 1 . . F
  F62 0.48754(16) 0.75316(7) 0.67759(8) 0.0278(3) Uani d . 1 . . F
  F63 0.64005(16) 0.82941(7) 0.59837(8) 0.0292(4) Uani d . 1 . . F
  F64 0.71166(15) 0.78893(7) 0.46668(8) 0.0273(3) Uani d . 1 . . F
  F65 0.63732(15) 0.66753(7) 0.41587(8) 0.0276(3) Uani d . 1 . . F
  F66 0.48424(14) 0.58921(7) 0.49495(8) 0.0231(3) Uani d . 1 . . F
  C41 0.4315(3) 0.53937(11) 0.65708(13) 0.0192(5) Uani d . 1 . . C
  C42 0.3442(3) 0.49489(13) 0.68782(14) 0.0230(5) Uani d . 1 . . C
  C43 0.3889(3) 0.43455(12) 0.71302(14) 0.0238(6) Uani d . 1 . . C
  C44 0.5271(3) 0.41673(12) 0.70806(14) 0.0240(6) Uani d . 1 . . C
  C45 0.6178(3) 0.45921(12) 0.67844(13) 0.0217(5) Uani d . 1 . . C
  C46 0.5702(3) 0.51967(12) 0.65374(13) 0.0198(5) Uani d . 1 . . C
  C51 0.2171(2) 0.60933(12) 0.56150(13) 0.0191(5) Uani d . 1 . . C
  C52 0.1903(2) 0.55510(11) 0.51676(14) 0.0203(5) Uani d . 1 . . C
  C53 0.0867(3) 0.55441(12) 0.45831(13) 0.0214(5) Uani d . 1 . . C
  C54 0.0055(3) 0.60920(13) 0.44328(14) 0.0240(6) Uani d . 1 . . C
  C55 0.0285(2) 0.66413(12) 0.48607(14) 0.0219(5) Uani d . 1 . . C
  C56 0.1329(3) 0.66379(12) 0.54381(13) 0.0201(5) Uani d . 1 . . C
  C61 0.4804(2) 0.66790(12) 0.58920(13) 0.0181(5) Uani d . 1 . . C
  C62 0.5223(2) 0.73001(12) 0.61365(13) 0.0197(5) Uani d . 1 . . C
  C63 0.6007(3) 0.77026(11) 0.57303(14) 0.0217(5) Uani d . 1 . . C
  C64 0.6382(2) 0.74960(12) 0.50661(14) 0.0211(5) Uani d . 1 . . C
  C65 0.5999(2) 0.68779(12) 0.48056(13) 0.0212(5) Uani d . 1 . . C
  C66 0.5225(2) 0.64887(11) 0.52178(13) 0.0190(5) Uani d . 1 . . C
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
  P1 0.0180(3) 0.0169(3) 0.0180(3) -0.0011(2) 0.0013(2) 0.0001(3)
  O1 0.0245(9) 0.0220(9) 0.0239(10) -0.0031(7) 0.0021(7) -0.0026(7)
  F12 0.0200(7) 0.0314(8) 0.0233(8) -0.0030(6) -0.0003(6) 0.0018(6)
  F13 0.0254(8) 0.0339(9) 0.0379(9) -0.0107(7) 0.0068(7) 0.0042(7)
  F14 0.0487(10) 0.0336(9) 0.0318(9) -0.0098(8) 0.0121(8) 0.0101(7)
  F15 0.0434(10) 0.0362(9) 0.0213(8) 0.0000(7) -0.0022(7) 0.0082(7)
  F16 0.0239(8) 0.0318(8) 0.0253(8) -0.0044(6) -0.0048(6) 0.0029(7)
  F22 0.0371(9) 0.0198(8) 0.0375(9) -0.0004(7) 0.0041(7) 0.0048(7)
  F23 0.0422(10) 0.0503(11) 0.0394(10) 0.0131(8) 0.0019(8) 0.0237(8)
  F24 0.0282(9) 0.0813(14) 0.0230(9) 0.0127(9) -0.0065(7) 0.0013(9)
  F25 0.0304(9) 0.0525(11) 0.0360(10) 0.0017(8) -0.0061(7) -0.0241(8)
  F26 0.0266(8) 0.0208(7) 0.0293(8) 0.0003(6) -0.0015(6) -0.0048(6)
  F32 0.0332(8) 0.0213(8) 0.0367(9) -0.0003(7) 0.0091(7) 0.0056(7)
  F33 0.0415(10) 0.0227(8) 0.0473(10) 0.0110(7) 0.0047(8) 0.0025(7)
  F34 0.0240(8) 0.0384(9) 0.0378(9) 0.0083(7) 0.0029(7) -0.0089(7)
  F35 0.0276(8) 0.0393(9) 0.0360(9) 0.0000(7) 0.0139(7) 0.0015(7)
  F36 0.0285(8) 0.0219(8) 0.0281(8) 0.0005(6) 0.0076(6) 0.0033(6)
  C11 0.0226(12) 0.0151(12) 0.0188(13) 0.0002(10) 0.0037(10) -0.0002(10)
  C12 0.0236(13) 0.0188(12) 0.0195(13) 0.0007(10) 0.0010(10) -0.0014(10)
  C13 0.0220(13) 0.0215(13) 0.0304(15) -0.0038(10) 0.0046(11) -0.0015(11)
  C14 0.0371(15) 0.0179(13) 0.0229(14) -0.0024(11) 0.0098(12) 0.0027(11)
  C15 0.0357(15) 0.0210(13) 0.0188(13) 0.0008(11) -0.0016(11) 0.0027(11)
  C16 0.0231(13) 0.0182(12) 0.0229(13) -0.0018(10) 0.0013(10) -0.0016(10)
  C21 0.0154(12) 0.0231(13) 0.0198(13) -0.0002(10) 0.0025(10) -0.0015(10)
  C22 0.0220(13) 0.0258(14) 0.0256(14) 0.0015(11) 0.0081(11) 0.0044(11)
  C23 0.0243(14) 0.0399(17) 0.0265(15) 0.0098(12) 0.0073(11) 0.0141(13)
  C24 0.0169(13) 0.061(2) 0.0143(13) 0.0082(13) 0.0007(10) 0.0009(13)
  C25 0.0178(13) 0.0417(17) 0.0230(14) 0.0022(12) 0.0034(10) -0.0103(12)
  C26 0.0163(12) 0.0247(13) 0.0233(13) 0.0022(10) 0.0040(10) -0.0017(11)
  C31 0.0184(12) 0.0199(12) 0.0187(12) -0.0004(10) -0.0012(10) -0.0017(10)
  C32 0.0255(13) 0.0223(13) 0.0203(13) -0.0016(10) 0.0016(11) -0.0006(10)
  C33 0.0293(14) 0.0198(13) 0.0283(15) 0.0053(11) -0.0046(11) 0.0010(11)
  C34 0.0196(13) 0.0300(14) 0.0230(14) 0.0057(11) -0.0014(10) -0.0080(11)
  C35 0.0202(13) 0.0310(14) 0.0203(13) -0.0023(11) 0.0014(10) -0.0018(11)
  C36 0.0240(13) 0.0204(12) 0.0185(13) 0.0002(10) -0.0006(10) 0.0004(10)
  P2 0.0169(3) 0.0193(3) 0.0179(3) 0.0000(2) 0.0021(2) -0.0002(3)
  O2 0.0235(9) 0.0264(9) 0.0209(9) 0.0009(8) 0.0033(7) -0.0027(8)
  F42 0.0189(7) 0.0312(8) 0.0347(9) -0.0020(6) 0.0038(6) 0.0049(7)
  F43 0.0311(9) 0.0316(9) 0.0373(9) -0.0090(7) 0.0012(7) 0.0123(7)
  F44 0.0397(9) 0.0214(8) 0.0365(9) 0.0012(7) -0.0019(7) 0.0076(7)
  F45 0.0264(8) 0.0297(8) 0.0355(9) 0.0106(7) 0.0070(7) 0.0073(7)
  F46 0.0196(7) 0.0256(8) 0.0334(9) 0.0011(6) 0.0068(6) 0.0088(6)
  F52 0.0266(8) 0.0204(7) 0.0271(8) 0.0042(6) -0.0011(6) -0.0034(6)
  F53 0.0276(8) 0.0258(8) 0.0238(8) -0.0077(6) 0.0011(6) -0.0059(6)
  F54 0.0245(8) 0.0396(9) 0.0299(9) -0.0032(7) -0.0086(7) 0.0001(7)
  F55 0.0273(8) 0.0276(8) 0.0368(9) 0.0084(7) -0.0048(7) 0.0027(7)
  F56 0.0270(8) 0.0205(7) 0.0241(8) 0.0034(6) 0.0029(6) -0.0025(6)
  F62 0.0365(9) 0.0237(8) 0.0241(8) -0.0030(7) 0.0074(7) -0.0069(6)
  F63 0.0330(9) 0.0191(7) 0.0356(9) -0.0048(6) 0.0036(7) -0.0033(7)
  F64 0.0232(8) 0.0271(8) 0.0322(9) -0.0024(6) 0.0058(6) 0.0079(7)
  F65 0.0291(8) 0.0344(9) 0.0210(8) -0.0007(7) 0.0100(6) -0.0019(7)
  F66 0.0245(7) 0.0218(7) 0.0237(8) -0.0018(6) 0.0053(6) -0.0059(6)
  C41 0.0221(12) 0.0195(12) 0.0156(12) -0.0004(10) 0.0006(10) -0.0011(10)
  C42 0.0205(13) 0.0272(14) 0.0206(13) -0.0028(11) -0.0007(10) -0.0007(11)
  C43 0.0281(14) 0.0230(13) 0.0198(13) -0.0087(11) 0.0004(11) 0.0031(10)
  C44 0.0332(14) 0.0182(13) 0.0193(13) 0.0017(11) -0.0034(11) 0.0018(10)
  C45 0.0222(13) 0.0235(13) 0.0191(13) 0.0022(10) 0.0002(10) -0.0016(10)
  C46 0.0215(13) 0.0215(13) 0.0163(12) -0.0022(10) 0.0017(10) -0.0008(10)
  C51 0.0170(12) 0.0228(13) 0.0178(12) -0.0013(10) 0.0039(10) 0.0002(10)
  C52 0.0186(12) 0.0186(12) 0.0243(14) 0.0003(10) 0.0054(10) 0.0009(10)
  C53 0.0209(12) 0.0245(13) 0.0196(13) -0.0063(10) 0.0069(10) -0.0017(11)
  C54 0.0167(12) 0.0343(15) 0.0206(13) -0.0045(11) 0.0003(10) 0.0017(11)
  C55 0.0164(12) 0.0247(13) 0.0248(14) 0.0039(10) 0.0029(10) 0.0033(11)
  C56 0.0204(12) 0.0191(12) 0.0213(13) -0.0011(10) 0.0057(10) -0.0004(10)
  C61 0.0156(12) 0.0206(12) 0.0179(12) 0.0027(9) 0.0001(9) 0.0005(10)
  C62 0.0180(12) 0.0220(13) 0.0189(13) 0.0042(10) 0.0015(10) -0.0020(10)
  C63 0.0205(13) 0.0165(12) 0.0274(14) 0.0024(10) -0.0016(10) -0.0004(11)
  C64 0.0146(12) 0.0227(13) 0.0259(14) 0.0010(10) 0.0016(10) 0.0089(11)
  C65 0.0174(12) 0.0283(14) 0.0181(13) 0.0046(10) 0.0022(10) 0.0016(11)
  C66 0.0172(12) 0.0182(12) 0.0209(13) 0.0022(10) -0.0013(10) -0.0015(10)
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
  P1 O1 . 1.4670(17) ?
  P1 C21 . 1.812(2) ?
  P1 C11 . 1.821(2) ?
  P1 C31 . 1.826(3) ?
  F12 C12 . 1.347(3) ?
  F13 C13 . 1.345(3) ?
  F14 C14 . 1.332(3) ?
  F15 C15 . 1.336(3) ?
  F16 C16 . 1.344(3) ?
  F22 C22 . 1.339(3) ?
  F23 C23 . 1.338(3) ?
  F24 C24 . 1.341(3) ?
  F25 C25 . 1.332(3) ?
  F26 C26 . 1.341(3) ?
  F32 C32 . 1.337(3) ?
  F33 C33 . 1.342(3) ?
  F34 C34 . 1.337(3) ?
  F35 C35 . 1.342(3) ?
  F36 C36 . 1.338(3) ?
  C11 C12 . 1.389(3) ?
  C11 C16 . 1.395(3) ?
  C12 C13 . 1.377(4) ?
  C13 C14 . 1.377(4) ?
  C14 C15 . 1.379(4) ?
  C15 C16 . 1.379(4) ?
  C21 C26 . 1.387(3) ?
  C21 C22 . 1.388(3) ?
  C22 C23 . 1.390(4) ?
  C23 C24 . 1.372(4) ?
  C24 C25 . 1.376(4) ?
  C25 C26 . 1.374(4) ?
  C31 C36 . 1.388(3) ?
  C31 C32 . 1.393(3) ?
  C32 C33 . 1.383(4) ?
  C33 C34 . 1.376(4) ?
  C34 C35 . 1.373(4) ?
  C35 C36 . 1.380(3) ?
  P2 O2 . 1.4667(18) ?
  P2 C41 . 1.811(2) ?
  P2 C61 . 1.813(3) ?
  P2 C51 . 1.821(2) ?
  F42 C42 . 1.346(3) ?
  F43 C43 . 1.335(3) ?
  F44 C44 . 1.331(3) ?
  F45 C45 . 1.337(3) ?
  F46 C46 . 1.342(3) ?
  F52 C52 . 1.349(3) ?
  F53 C53 . 1.337(3) ?
  F54 C54 . 1.336(3) ?
  F55 C55 . 1.341(3) ?
  F56 C56 . 1.342(3) ?
  F62 C62 . 1.336(3) ?
  F63 C63 . 1.338(3) ?
  F64 C64 . 1.335(3) ?
  F65 C65 . 1.338(3) ?
  F66 C66 . 1.353(3) ?
  C41 C42 . 1.393(3) ?
  C41 C46 . 1.394(3) ?
  C42 C43 . 1.372(4) ?
  C43 C44 . 1.383(4) ?
  C44 C45 . 1.378(4) ?
  C45 C46 . 1.380(3) ?
  C51 C52 . 1.388(3) ?
  C51 C56 . 1.394(3) ?
  C52 C53 . 1.381(3) ?
  C53 C54 . 1.376(4) ?
  C54 C55 . 1.376(4) ?
  C55 C56 . 1.377(3) ?
  C61 C66 . 1.393(3) ?
  C61 C62 . 1.394(3) ?
  C62 C63 . 1.382(3) ?
  C63 C64 . 1.370(4) ?
  C64 C65 . 1.389(4) ?
  C65 C66 . 1.367(3) ?
_cod_database_code 2202444