#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200837.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_2200837
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m90
_journal_page_last  m92
_publ_section_title
;
Tris(pentafluorophenyl)[2-(diphenylphosphino)thiophenol-\kP]gold(III)
dichloromethane solvate
;
loop_
_publ_author_name
  'Jones, Peter G.'
  'Terroba, Raquel'
  "Fern\'andez, Eduardo"
  'Laguna, Mariano'
_chemical_formula_moiety  'C36 H15 Au F15 P S , C H2 Cl2'
_chemical_formula_sum  'C37 H17 Au Cl2 F15 P S'
_chemical_formula_iupac  '[Au (C6 F5)3 (C18 H15 P1 S1)], C H2 Cl2'
_chemical_formula_weight  1077.40
_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  10.057(4)
_cell_length_b  12.888(5)
_cell_length_c  15.236(7)
_cell_angle_alpha  100.64(3)
_cell_angle_beta  94.41(3)
_cell_angle_gamma  106.84(3)
_cell_volume  1839.7(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.945
_diffrn_ambient_temperature  143(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
  Au  .262103(19)  .262949(14)  .245452(12)  .02538(7) Uani d . 1 . . Au
  P  .50348(13)  .36196(9)  .24720(8)  .0264(3) Uani d . 1 . . P
  S  .41358(17)  .53589(12)  .38648(10)  .0496(4) Uani d D 1 . . S
  H0  .331(5)  .599(4)  .403(4)  .060 Uiso d D 1 . . H
  C11  .3085(5)  .1467(4)  .3082(3)  .0367(11) Uani d DU 1 . . C
  C12  .3054(5)  .0439(4)  .2633(4)  .0417(12) Uani d DU 1 . . C
  C13  .3224(6)  -.0372(5)  .3079(5)  .0629(17) Uani d DU 1 . . C
  C14  .3428(7)  -.0139(5)  .3999(5)  .0675(17) Uani d DU 1 . . C
  C15  .3447(7)  .0869(6)  .4473(4)  .0608(16) Uani d DU 1 . . C
  C16  .3287(5)  .1661(5)  .4018(4)  .0428(12) Uani d DU 1 . . C
  F1  .2818(4)  .0173(2)  .1722(2)  .0561(9) Uani d DU 1 . . F
  F2  .3188(5)  -.1366(3)  .2593(4)  .0898(14) Uani d DU 1 . . F
  F3  .3556(5)  -.0929(4)  .4434(4)  .1088(19) Uani d DU 1 . . F
  F4  .3634(4)  .1103(4)  .5382(3)  .0877(14) Uani d DU 1 . . F
  F5  .3338(4)  .2658(3)  .4506(2)  .0541(9) Uani d DU 1 . . F
  C21  .0553(5)  .1675(3)  .2302(3)  .0286(10) Uani d DU 1 . . C
  C22  -.0202(5)  .1511(3)  .3005(3)  .0338(11) Uani d DU 1 . . C
  C23  -.1572(5)  .0840(4)  .2873(4)  .0369(11) Uani d DU 1 . . C
  C24  -.2226(5)  .0320(4)  .2016(4)  .0410(12) Uani d DU 1 . . C
  C25  -.1498(5)  .0447(4)  .1297(3)  .0374(11) Uani d DU 1 . . C
  C26  -.0139(5)  .1122(4)  .1449(3)  .0337(11) Uani d DU 1 . . C
  F6  .0389(3)  .2016(3)  .38590(19)  .0455(8) Uani d DU 1 . . F
  F7  -.2286(4)  .0662(3)  .3576(2)  .0582(9) Uani d DU 1 . . F
  F8  -.3569(3)  -.0331(3)  .1889(3)  .0628(10) Uani d DU 1 . . F
  F9  -.2133(3)  -.0082(3)  .0460(2)  .0547(9) Uani d DU 1 . . F
  F10  .0545(3)  .1251(2)  .07291(19)  .0445(7) Uani d DU 1 . . F
  C31  .1900(5)  .3751(4)  .1898(3)  .0280(10) Uani d DU 1 . . C
  C32  .1136(5)  .4339(4)  .2356(3)  .0335(11) Uani d DU 1 . . C
  C33  .0735(5)  .5165(4)  .2051(4)  .0370(11) Uani d DU 1 . . C
  C34  .1094(6)  .5412(4)  .1252(4)  .0433(13) Uani d DU 1 . . C
  C35  .1818(6)  .4817(4)  .0748(4)  .0413(12) Uani d DU 1 . . C
  C36  .2183(5)  .3992(4)  .1079(3)  .0326(11) Uani d DU 1 . . C
  F11  .0737(3)  .4129(2)  .31484(19)  .0396(7) Uani d DU 1 . . F
  F12  .0011(4)  .5727(3)  .2543(2)  .0560(9) Uani d DU 1 . . F
  F13  .0734(4)  .6214(3)  .0941(3)  .0641(10) Uani d DU 1 . . F
  F14  .2148(4)  .5033(3)  -.0049(2)  .0587(9) Uani d DU 1 . . F
  F15  .2907(3)  .3440(3)  .0559(2)  .0439(7) Uani d DU 1 . . F
  C41  .5198(5)  .4997(4)  .2279(3)  .0303(10) Uani d DU 1 . . C
  C42  .4716(5)  .5726(4)  .2885(3)  .0337(11) Uani d DU 1 . . C
  C43  .4693(6)  .6718(4)  .2666(4)  .0443(13) Uani d DU 1 . . C
  H43  .4383  .7224  .3071  .053 Uiso calc R 1 . . H
  C44  .5106(7)  .6985(5)  .1881(4)  .0556(16) Uani d DU 1 . . C
  H44  .5048  .7660  .1739  .067 Uiso calc R 1 . . H
  C45  .5608(7)  .6283(4)  .1290(4)  .0525(15) Uani d DU 1 . . C
  H45  .5910  .6479  .0751  .063 Uiso calc R 1 . . H
  C46  .5666(5)  .5291(4)  .1495(4)  .0376(12) Uani d DU 1 . . C
  H46  .6024  .4810  .1099  .045 Uiso calc R 1 . . H
  C51  .6290(5)  .3794(4)  .3447(3)  .0321(11) Uani d DU 1 . . C
  C52  .7113(5)  .4850(4)  .3922(3)  .0386(12) Uani d DU 1 . . C
  H52  .6996  .5492  .3747  .046 Uiso calc R 1 . . H
  C53  .8101(6)  .4960(5)  .4649(4)  .0457(13) Uani d DU 1 . . C
  H53  .8652  .5678  .4976  .055 Uiso calc R 1 . . H
  C54  .8284(6)  .4037(5)  .4895(4)  .0454(13) Uani d DU 1 . . C
  H54  .8959  .4119  .5396  .054 Uiso calc R 1 . . H
  C55  .7497(5)  .2989(5)  .4425(4)  .0409(12) Uani d DU 1 . . C
  H55  .7635  .2353  .4599  .049 Uiso calc R 1 . . H
  C56  .6501(5)  .2863(4)  .3695(4)  .0372(12) Uani d DU 1 . . C
  H56  .5966  .2141  .3367  .045 Uiso calc R 1 . . H
  C61  .5747(5)  .2920(3)  .1566(3)  .0287(10) Uani d DU 1 . . C
  C62  .4885(5)  .2086(4)  .0874(3)  .0326(11) Uani d DU 1 . . C
  H62  .3899  .1845  .0878  .039 Uiso calc R 1 . . H
  C63  .5459(6)  .1606(4)  .0179(3)  .0396(12) Uani d DU 1 . . C
  H63  .4864  .1030  -.0292  .048 Uiso calc R 1 . . H
  C64  .6889(6)  .1950(4)  .0157(4)  .0415(12) Uani d DU 1 . . C
  H64  .7273  .1623  -.0330  .050 Uiso calc R 1 . . H
  C65  .7762(5)  .2778(4)  .0853(3)  .0360(11) Uani d DU 1 . . C
  H65  .8747  .3017  .0844  .043 Uiso calc R 1 . . H
  C66  .7199(5)  .3251(4)  .1556(3)  .0344(11) Uani d DU 1 . . C
  H66  .7799  .3805  .2038  .041 Uiso calc R 1 . . H
  C99  .111(4)  .182(3)  .6684(18)  .107(11) Uiso d PDU  .273(9) A 1 C
  H99A  .1105  .2552  .6567  .129 Uiso calc PR  .273(9) A 1 H
  H99B  .2089  .1815  .6714  .129 Uiso calc PR  .273(9) A 1 H
  Cl1  .0205(15)  .0863(15)  .5775(10)  .148(6) Uiso d PDU  .273(9) A 1 Cl
  Cl2  .065(4)  .179(2)  .7733(17)  .206(11) Uiso d PDU  .273(9) A 1 Cl
  C99'  .1322(13)  .2175(11)  .6981(8)  .080(3) Uiso d PDU  .727(9) A 2 C
  H99C  .2100  .1857  .6892  .096 Uiso calc PR  .727(9) A 2 H
  H99D  .1741  .2989  .7188  .096 Uiso calc PR  .727(9) A 2 H
  Cl1'  .0291(5)  .1901(5)  .5959(3)  .136(2) Uani d PDU  .727(9) A 2 Cl
  Cl2'  .0466(6)  .1667(4)  .7806(4)  .0933(15) Uani d PDU  .727(9) 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
  Au  .02463(10)  .02472(10)  .02616(10)  .00659(7)  .00346(7)  .00566(7)
  P  .0252(6)  .0239(5)  .0285(6)  .0057(5)  .0033(5)  .0044(5)
  S  .0571(10)  .0462(8)  .0415(8)  .0117(7)  .0221(7)  .0001(6)
  C11  .032(3)  .037(2)  .043(3)  .009(2)  .002(2)  .017(2)
  C12  .038(3)  .041(3)  .053(3)  .015(2)  .012(3)  .019(2)
  C13  .054(4)  .051(3)  .106(4)  .034(3)  .023(4)  .038(3)
  C14  .043(4)  .079(4)  .102(4)  .023(3)  .010(4)  .066(3)
  C15  .038(3)  .090(4)  .065(4)  .017(3)  .007(3)  .050(3)
  C16  .027(3)  .058(3)  .044(3)  .007(2)  .004(2)  .025(2)
  F1  .068(2)  .0389(16)  .061(2)  .0207(16)  .0122(19)  .0020(15)
  F2  .089(3)  .050(2)  .154(4)  .042(2)  .036(3)  .041(2)
  F3  .081(3)  .121(4)  .175(5)  .051(3)  .031(3)  .121(4)
  F4  .069(3)  .145(4)  .065(3)  .028(3)  .009(2)  .070(3)
  F5  .056(2)  .062(2)  .0344(18)  .0090(17)  -.0010(16)  .0044(15)
  C21  .029(3)  .026(2)  .033(2)  .011(2)  .003(2)  .0088(19)
  C22  .031(3)  .032(2)  .036(3)  .007(2)  .006(2)  .006(2)
  C23  .035(3)  .033(2)  .045(3)  .007(2)  .018(2)  .014(2)
  C24  .027(3)  .031(2)  .060(3)  .002(2)  .004(2)  .009(2)
  C25  .033(3)  .032(2)  .040(3)  .007(2)  -.001(2)  -.001(2)
  C26  .028(3)  .031(2)  .040(3)  .007(2)  .005(2)  .007(2)
  F6  .0416(18)  .0553(18)  .0302(16)  .0021(15)  .0072(14)  .0059(14)
  F7  .051(2)  .060(2)  .060(2)  .0023(17)  .0281(18)  .0192(17)
  F8  .0330(18)  .054(2)  .082(3)  -.0091(15)  .0073(18)  .0065(18)
  F9  .045(2)  .0529(19)  .048(2)  .0019(16)  -.0072(16)  -.0073(15)
  F10  .0439(18)  .0516(18)  .0311(16)  .0084(15)  .0072(14)  .0019(14)
  C31  .024(2)  .030(2)  .030(2)  .0084(19)  .002(2)  .0061(19)
  C32  .028(3)  .036(2)  .035(3)  .008(2)  .008(2)  .008(2)
  C33  .034(3)  .034(2)  .045(3)  .014(2)  .009(2)  .006(2)
  C34  .041(3)  .042(3)  .054(3)  .018(2)  .005(3)  .020(3)
  C35  .038(3)  .052(3)  .041(3)  .015(2)  .009(2)  .024(3)
  C36  .027(3)  .037(2)  .035(3)  .010(2)  .005(2)  .009(2)
  F11  .0447(18)  .0402(15)  .0367(17)  .0154(14)  .0157(14)  .0077(13)
  F12  .059(2)  .0504(18)  .071(2)  .0341(17)  .0216(19)  .0127(17)
  F13  .069(2)  .061(2)  .087(3)  .0390(19)  .017(2)  .043(2)
  F14  .061(2)  .080(2)  .057(2)  .0330(19)  .0232(18)  .0454(19)
  F15  .0488(19)  .0570(18)  .0377(17)  .0273(15)  .0179(15)  .0172(14)
  C41  .032(3)  .026(2)  .034(3)  .008(2)  .009(2)  .0073(19)
  C42  .027(3)  .030(2)  .038(3)  .004(2)  .002(2)  .000(2)
  C43  .048(3)  .028(2)  .055(3)  .011(2)  .011(3)  .004(2)
  C44  .064(4)  .036(3)  .075(4)  .020(3)  .018(3)  .023(3)
  C45  .063(4)  .044(3)  .056(4)  .014(3)  .019(3)  .025(3)
  C46  .036(3)  .032(2)  .045(3)  .006(2)  .016(2)  .015(2)
  C51  .026(3)  .036(2)  .031(3)  .007(2)  .006(2)  .004(2)
  C52  .034(3)  .040(3)  .039(3)  .010(2)  .005(2)  .003(2)
  C53  .034(3)  .053(3)  .036(3)  .002(3)  .001(2)  -.004(2)
  C54  .031(3)  .074(4)  .031(3)  .018(3)  .004(2)  .007(3)
  C55  .031(3)  .059(3)  .040(3)  .022(2)  .009(2)  .014(3)
  C56  .033(3)  .038(3)  .041(3)  .010(2)  .007(2)  .008(2)
  C61  .031(3)  .025(2)  .030(3)  .009(2)  .007(2)  .0055(18)
  C62  .028(3)  .030(2)  .037(3)  .007(2)  .001(2)  .005(2)
  C63  .044(3)  .031(2)  .035(3)  .010(2)  -.004(2)  -.007(2)
  C64  .046(3)  .039(3)  .040(3)  .018(2)  .009(3)  .003(2)
  C65  .030(3)  .040(3)  .039(3)  .013(2)  .008(2)  .005(2)
  C66  .031(3)  .033(2)  .037(3)  .010(2)  .003(2)  .002(2)
  Cl1'  .124(4)  .173(6)  .092(3)  .030(3)  -.002(2)  .015(3)
  Cl2'  .091(3)  .078(2)  .133(3)  .0433(18)  .026(2)  .045(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
  Au C21 . 2.057(5) Y
  Au C11 . 2.060(5) Y
  Au C31 . 2.074(4) Y
  Au P . 2.3884(16) Y
  P C51 . 1.810(5) Y
  P C61 . 1.816(5) Y
  P C41 . 1.816(5) Y
  S C42 . 1.740(5) Y
  C11 C12 . 1.365(7) ?
  C11 C16 . 1.389(7) ?
  C12 F1 . 1.352(6) ?
  C12 C13 . 1.389(7) ?
  C13 F2 . 1.346(7) ?
  C13 C14 . 1.365(9) ?
  C14 F3 . 1.343(7) ?
  C14 C15 . 1.359(9) ?
  C15 F4 . 1.347(7) ?
  C15 C16 . 1.374(7) ?
  C16 F5 . 1.345(6) ?
  C21 C22 . 1.373(6) ?
  C21 C26 . 1.383(6) ?
  C22 F6 . 1.348(6) ?
  C22 C23 . 1.374(7) ?
  C23 F7 . 1.351(6) ?
  C23 C24 . 1.371(7) ?
  C24 F8 . 1.345(6) ?
  C24 C25 . 1.372(7) ?
  C25 F9 . 1.342(6) ?
  C25 C26 . 1.366(7) ?
  C26 F10 . 1.349(6) ?
  C31 C32 . 1.369(6) ?
  C31 C36 . 1.372(6) ?
  C32 F11 . 1.351(5) ?
  C32 C33 . 1.383(6) ?
  C33 F12 . 1.343(6) ?
  C33 C34 . 1.364(7) ?
  C34 F13 . 1.340(6) ?
  C34 C35 . 1.378(7) ?
  C35 F14 . 1.340(6) ?
  C35 C36 . 1.383(6) ?
  C36 F15 . 1.358(5) ?
  C41 C46 . 1.394(6) ?
  C41 C42 . 1.408(6) ?
  C42 C43 . 1.385(7) ?
  C43 C44 . 1.366(7) ?
  C44 C45 . 1.385(8) ?
  C45 C46 . 1.386(7) ?
  C51 C56 . 1.389(6) ?
  C51 C52 . 1.398(6) ?
  C52 C53 . 1.387(7) ?
  C53 C54 . 1.367(7) ?
  C54 C55 . 1.379(7) ?
  C55 C56 . 1.390(7) ?
  C61 C62 . 1.386(6) ?
  C61 C66 . 1.400(6) ?
  C62 C63 . 1.377(7) ?
  C63 C64 . 1.382(7) ?
  C64 C65 . 1.390(7) ?
  C65 C66 . 1.375(7) ?
  C99 Cl1 . 1.67(2) ?
  C99 Cl2 . 1.699(18) ?
  C99' Cl2' . 1.701(11) ?
  C99' Cl1' . 1.720(13) ?
  S H0 . 1.331(19) ?
  C43 H43 .  .9500 ?
  C44 H44 .  .9500 ?
  C45 H45 .  .9500 ?
  C46 H46 .  .9500 ?
  C52 H52 .  .9500 ?
  C53 H53 .  .9500 ?
  C54 H54 .  .9500 ?
  C55 H55 .  .9500 ?
  C56 H56 .  .9500 ?
  C62 H62 .  .9500 ?
  C63 H63 .  .9500 ?
  C64 H64 .  .9500 ?
  C65 H65 .  .9500 ?
  C66 H66 .  .9500 ?
  C99 H99A .  .9900 ?
  C99 H99B .  .9900 ?
  C99' H99C .  .9900 ?
  C99' H99D .  .9900 ?
_cod_database_code 2200837