#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010713.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_2010713
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  332
_journal_page_last  333
_publ_section_title
;
[(2-Isopropylthio)benzoato-O,S]phenyl(triphenylphosphine)palladium(II)
tetrahydrofuran solvate
;
loop_
_publ_author_name
  'Thompson, Catharine'
  'Kruger, Gert J.'
  'Meyer, Wolfgang H.'
  'Br\"ull, Robert'
  'Raubenheimer, Helgard G.'
_chemical_formula_moiety  'C34 H31 O2 P Pd S , C4 H8 O'
_chemical_formula_sum  'C38 H39 O3 P1 Pd1 S1'
_chemical_formula_iupac  '[Pd (C10 H11 O2 S) (C6 H5) (C18 H15 P)] , C4 H8 O'
_chemical_formula_weight  713.12
_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  9.8574(6)
_cell_length_b  10.9503(6)
_cell_length_c  16.5057(10)
_cell_angle_alpha  100.1420(10)
_cell_angle_beta  95.8030(10)
_cell_angle_gamma  96.2440(10)
_cell_volume  1730.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.369
_diffrn_ambient_temperature  293(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
  Pd  .60081(3)  .75046(3)  .722268(17)  .03841(10) Uani d . 1 . . Pd
  P  .76178(9)  .85819(8)  .82645(6)  .0360(2) Uani d . 1 . . P
  S  .45320(11)  .61017(9)  .61663(6)  .0473(2) Uani d . 1 . . S
  O41  .4665(3)  .7017(2)  .80562(16)  .0495(7) Uani d . 1 . . O
  O42  .3153(4)  .5801(3)  .8552(2)  .0755(10) Uani d . 1 . . O
  C41  .4007(4)  .5951(4)  .8078(2)  .0480(10) Uani d . 1 . . C
  C42  .4270(4)  .4801(4)  .7481(2)  .0483(10) Uani d . 1 . . C
  C43  .4295(5)  .3691(4)  .7782(3)  .0632(12) Uani d . 1 . . C
  H43  .4185  .3696  .8336  .076 Uiso calc R 1 . . H
  C44  .4475(6)  .2592(4)  .7289(4)  .0772(15) Uani d . 1 . . C
  H44  .4523  .1874  .7512  .093 Uiso calc R 1 . . H
  C45  .4586(6)  .2553(4)  .6461(3)  .0753(14) Uani d . 1 . . C
  H45  .4682  .1802  .6122  .090 Uiso calc R 1 . . H
  C46  .4555(5)  .3627(4)  .6132(3)  .0625(12) Uani d . 1 . . C
  H46  .4616  .3598  .5571  .075 Uiso calc R 1 . . H
  C47  .4432(4)  .4755(3)  .6646(2)  .0454(9) Uani d . 1 . . C
  C51  .2805(5)  .6577(4)  .6177(3)  .0581(11) Uani d . 1 . . C
  H51  .2586  .6749  .6749  .057(12) Uiso calc R 1 . . H
  C52  .2845(6)  .7765(5)  .5823(4)  .0785(15) Uani d . 1 . . C
  H521  .1968  .8069  .5836  .095(19) Uiso calc R 1 . . H
  H522  .3047  .7591  .5260  .084(18) Uiso calc R 1 . . H
  H523  .3544  .8387  .6147  .078(16) Uiso calc R 1 . . H
  C53  .1753(6)  .5546(6)  .5663(5)  .098(2) Uani d . 1 . . C
  H531  .1858  .4772  .5845  .11(2) Uiso calc R 1 . . H
  H532  .1892  .5460  .5089  .13(3) Uiso calc R 1 . . H
  H533  .0845  .5754  .5729  .12(2) Uiso calc R 1 . . H
  C31  .7046(4)  .8153(4)  .6382(2)  .0469(9) Uani d . 1 . . C
  C32  .8022(5)  .7541(5)  .5991(3)  .0614(12) Uani d . 1 . . C
  H32  .8267  .6810  .6145  .074 Uiso calc R 1 . . H
  C33  .8645(6)  .8008(7)  .5365(3)  .0875(18) Uani d . 1 . . C
  H33  .9303  .7588  .5106  .105 Uiso calc R 1 . . H
  C34  .8292(8)  .9077(8)  .5133(4)  .103(2) Uani d . 1 . . C
  H34  .8718  .9393  .4722  .123 Uiso calc R 1 . . H
  C35  .7314(8)  .9686(6)  .5504(4)  .098(2) Uani d . 1 . . C
  H35  .7057 1.0402  .5334  .118 Uiso calc R 1 . . H
  C36  .6702(5)  .9238(5)  .6133(3)  .0702(14) Uani d . 1 . . C
  H36  .6054  .9671  .6391  .084 Uiso calc R 1 . . H
  C111  .7117(4) 1.0047(3)  .8766(2)  .0407(8) Uani d . 1 . . C
  C112  .8047(5) 1.1093(4)  .9138(3)  .0601(12) Uani d . 1 . . C
  H112  .8979 1.1096  .9090  .072 Uiso calc R 1 . . H
  C113  .7581(6) 1.2125(4)  .9579(3)  .0755(15) Uani d . 1 . . C
  H113  .8206 1.2820  .9829  .091 Uiso calc R 1 . . H
  C114  .6217(7) 1.2137(5)  .9653(3)  .0751(15) Uani d . 1 . . C
  H114  .5914 1.2837  .9951  .090 Uiso calc R 1 . . H
  C115  .5297(6) 1.1117(5)  .9288(3)  .0765(15) Uani d . 1 . . C
  H115  .4368 1.1123  .9343  .092 Uiso calc R 1 . . H
  C116  .5736(5) 1.0080(4)  .8840(3)  .0583(11) Uani d . 1 . . C
  H116  .5099  .9397  .8585  .070 Uiso calc R 1 . . H
  C121  .9402(4)  .8938(3)  .8071(2)  .0417(9) Uani d . 1 . . C
  C122 1.0435(4)  .8344(4)  .8389(3)  .0523(10) Uani d . 1 . . C
  H122 1.0230  .7758  .8718  .063 Uiso calc R 1 . . H
  C123 1.1779(5)  .8606(5)  .8227(3)  .0699(13) Uani d . 1 . . C
  H123 1.2471  .8202  .8446  .084 Uiso calc R 1 . . H
  C124 1.2072(5)  .9462(5)  .7742(3)  .0716(14) Uani d . 1 . . C
  H124 1.2972  .9644  .7633  .086 Uiso calc R 1 . . H
  C125 1.1057(5) 1.0061(5)  .7413(3)  .0676(13) Uani d . 1 . . C
  H125 1.1270 1.0641  .7081  .081 Uiso calc R 1 . . H
  C126  .9722(4)  .9804(4)  .7575(3)  .0543(10) Uani d . 1 . . C
  H126  .9035 1.0210  .7352  .065 Uiso calc R 1 . . H
  C131  .7733(4)  .7668(3)  .9089(2)  .0400(8) Uani d . 1 . . C
  C132  .8075(4)  .8223(4)  .9913(2)  .0507(10) Uani d . 1 . . C
  H132  .8256  .9090 1.0064  .061 Uiso calc R 1 . . H
  C133  .8148(5)  .7488(5) 1.0513(3)  .0660(13) Uani d . 1 . . C
  H133  .8386  .7866 1.1067  .079 Uiso calc R 1 . . H
  C134  .7877(5)  .6218(5) 1.0304(3)  .0734(14) Uani d . 1 . . C
  H134  .7927  .5730 1.0711  .088 Uiso calc R 1 . . H
  C135  .7530(6)  .5669(5)  .9488(4)  .0790(16) Uani d . 1 . . C
  H135  .7345  .4802  .9343  .095 Uiso calc R 1 . . H
  C136  .7450(5)  .6383(4)  .8877(3)  .0626(12) Uani d . 1 . . C
  H136  .7206  .5998  .8324  .075 Uiso calc R 1 . . H
  O61 1.0980(15)  .6298(16)  .3639(8)  .152(4) Uiso d PG  .402(4) A 1 O
  C61 1.013(2)  .6997(15)  .3359(10)  .152(4) Uiso d PG  .402(4) A 1 C
  H61A 1.0569  .7855  .3439  .183 Uiso calc PR  .402(4) A 1 H
  H61B  .9323  .6983  .3646  .183 Uiso calc PR  .402(4) A 1 H
  C62  .978(2)  .6515(18)  .2526(12)  .152(4) Uiso d PG  .402(4) A 1 C
  H62A 1.0409  .6884  .2195  .183 Uiso calc PR  .402(4) A 1 H
  H62B  .8849  .6644  .2341  .183 Uiso calc PR  .402(4) A 1 H
  C63  .989(2)  .5250(18)  .2493(12)  .152(4) Uiso d PG  .402(4) A 1 C
  H63A  .9059  .4809  .2628  .183 Uiso calc PR  .402(4) A 1 H
  H63B 1.0080  .4854  .1950  .183 Uiso calc PR  .402(4) A 1 H
  C64 1.0985(18)  .5293(17)  .3089(11)  .152(4) Uiso d PG  .402(4) A 1 C
  H64A 1.0888  .4559  .3342  .183 Uiso calc PR  .402(4) A 1 H
  H64B 1.1840  .5324  .2845  .183 Uiso calc PR  .402(4) A 1 H
  O62 1.1878(18)  .6391(17)  .2557(12)  .133(6) Uiso d PG  .272(9) B 2 O
  C65 1.057(2)  .612(2)  .2115(13)  .133(6) Uiso d PG  .272(9) B 2 C
  H65A 1.0390  .5241  .1856  .159 Uiso calc PR  .272(9) B 2 H
  H65B 1.0485  .6617  .1685  .159 Uiso calc PR  .272(9) B 2 H
  C66  .959(3)  .642(2)  .2716(15)  .133(6) Uiso d PG  .272(9) B 2 C
  H66A  .9306  .5708  .2963  .159 Uiso calc PR  .272(9) B 2 H
  H66B  .8778  .6702  .2459  .159 Uiso calc PR  .272(9) B 2 H
  C67 1.042(3)  .745(2)  .3342(14)  .133(6) Uiso d PG  .272(9) B 2 C
  H67A 1.0398  .8255  .3172  .159 Uiso calc PR  .272(9) B 2 H
  H67B 1.0103  .7501  .3883  .159 Uiso calc PR  .272(9) B 2 H
  C68 1.181(2)  .706(2)  .3347(13)  .133(6) Uiso d PG  .272(9) B 2 C
  H68A 1.2505  .7791  .3477  .159 Uiso calc PR  .272(9) B 2 H
  H68B 1.1960  .6546  .3760  .159 Uiso calc PR  .272(9) B 2 H
  O63 1.1887(17)  .6006(18)  .3255(10)  .143(5) Uiso d PG  .325(9) C 3 O
  C69 1.122(2)  .5059(18)  .2695(13)  .143(5) Uiso d PG  .325(9) C 3 C
  H69A 1.0871  .4387  .2962  .171 Uiso calc PR  .325(9) C 3 H
  H69B 1.1820  .4738  .2303  .171 Uiso calc PR  .325(9) C 3 H
  C610 1.012(2)  .553(2)  .2287(14)  .143(5) Uiso d PG  .325(9) C 3 C
  H61C  .9304  .5451  .2566  .171 Uiso calc PR  .325(9) C 3 H
  H61D  .9903  .5097  .1714  .171 Uiso calc PR  .325(9) C 3 H
  C611 1.066(2)  .6800(19)  .2342(15)  .143(5) Uiso d PG  .325(9) C 3 C
  H61E 1.1223  .6901  .1903  .171 Uiso calc PR  .325(9) C 3 H
  H61F  .9934  .7328  .2322  .171 Uiso calc PR  .325(9) C 3 H
  C612 1.146(2)  .7068(17)  .3123(12)  .143(5) Uiso d PG  .325(9) C 3 C
  H61G 1.2236  .7694  .3129  .171 Uiso calc PR  .325(9) C 3 H
  H61H 1.0910  .7383  .3551  .171 Uiso calc PR  .325(9) C 3 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
  Pd  .04090(17)  .03779(16)  .03584(17)  -.00140(11)  .00478(12)  .00903(11)
  P  .0375(5)  .0325(5)  .0381(5)  .0026(4)  .0036(4)  .0090(4)
  S  .0558(6)  .0485(5)  .0346(5)  -.0055(4)  .0045(4)  .0080(4)
  O41  .0567(17)  .0472(15)  .0424(15)  -.0061(13)  .0150(13)  .0048(12)
  O42  .100(3)  .063(2)  .067(2)  -.0080(18)  .046(2)  .0140(16)
  C41  .058(3)  .048(2)  .039(2)  -.0006(19)  .009(2)  .0133(17)
  C42  .050(2)  .048(2)  .046(2)  -.0046(18)  .0065(19)  .0135(18)
  C43  .076(3)  .058(3)  .060(3)  .003(2)  .013(2)  .023(2)
  C44  .101(4)  .049(3)  .084(4)  .009(3)  .013(3)  .021(3)
  C45  .094(4)  .044(3)  .084(4)  .013(2)  .009(3)  .001(2)
  C46  .074(3)  .056(3)  .054(3)  .004(2)  .007(2)  .003(2)
  C47  .048(2)  .043(2)  .044(2)  -.0010(17)  .0029(18)  .0085(17)
  C51  .056(3)  .063(3)  .054(3)  .002(2)  -.005(2)  .017(2)
  C52  .084(4)  .070(3)  .084(4)  .012(3)  -.003(3)  .029(3)
  C53  .076(4)  .087(4)  .115(6)  -.014(3)  -.033(4)  .021(4)
  C31  .047(2)  .049(2)  .043(2)  -.0052(18)  .0023(19)  .0143(17)
  C32  .058(3)  .076(3)  .047(3)  -.005(2)  .013(2)  .008(2)
  C33  .068(3)  .129(5)  .057(3)  -.022(3)  .023(3)  .004(3)
  C34  .102(5)  .136(6)  .066(4)  -.047(5)  .005(4)  .049(4)
  C35  .106(5)  .099(5)  .095(5)  -.021(4)  .000(4)  .065(4)
  C36  .075(3)  .067(3)  .076(3)  -.002(2)  .009(3)  .039(3)
  C111  .045(2)  .0357(19)  .043(2)  .0073(16)  .0032(17)  .0097(16)
  C112  .057(3)  .043(2)  .076(3)  .0032(19)  -.003(2)  .006(2)
  C113  .100(4)  .039(2)  .078(3)  .007(2)  -.015(3)  .001(2)
  C114  .115(5)  .053(3)  .063(3)  .034(3)  .019(3)  .006(2)
  C115  .077(4)  .068(3)  .092(4)  .029(3)  .031(3)  .009(3)
  C116  .056(3)  .054(2)  .064(3)  .009(2)  .009(2)  .006(2)
  C121  .039(2)  .041(2)  .043(2)  .0001(16)  .0040(17)  .0044(16)
  C122  .045(2)  .056(2)  .058(3)  .0128(19)  .008(2)  .014(2)
  C123  .045(3)  .084(3)  .084(4)  .020(2)  .012(2)  .015(3)
  C124  .049(3)  .090(4)  .074(3)  -.003(3)  .019(3)  .013(3)
  C125  .061(3)  .073(3)  .064(3)  -.017(2)  .010(2)  .016(2)
  C126  .044(2)  .058(3)  .062(3)  -.0015(19)  .004(2)  .019(2)
  C131  .0350(19)  .043(2)  .045(2)  .0038(15)  .0067(16)  .0159(16)
  C132  .054(2)  .052(2)  .047(2)  .0049(19)  .007(2)  .0128(18)
  C133  .071(3)  .090(4)  .044(2)  .016(3)  .009(2)  .025(2)
  C134  .080(4)  .081(4)  .074(4)  .012(3)  .017(3)  .052(3)
  C135  .099(4)  .050(3)  .093(4)  .002(3)  .000(3)  .035(3)
  C136  .085(3)  .040(2)  .061(3)  .005(2)  -.004(2)  .013(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
  Pd C31 . 1.988(4) yes
  Pd O41 . 2.098(3) yes
  Pd P . 2.2788(10) yes
  Pd S . 2.3611(10) yes
  P C131 . 1.828(4) ?
  P C111 . 1.814(4) ?
  P C121 . 1.831(4) ?
  S C47 . 1.791(4) ?
  S C51 . 1.835(5) ?
  O41 C41 . 1.281(5) ?
  O42 C41 . 1.223(5) ?
  C41 C42 . 1.519(6) ?
  C42 C47 . 1.397(5) ?
  C42 C43 . 1.394(6) ?
  C43 C44 . 1.369(7) ?
  C43 H43 .  .9300 ?
  C44 C45 . 1.374(7) ?
  C44 H44 .  .9300 ?
  C45 C46 . 1.381(6) ?
  C45 H45 .  .9300 ?
  C46 C47 . 1.393(6) ?
  C46 H46 .  .9300 ?
  C51 C53 . 1.516(7) ?
  C51 C52 . 1.516(6) ?
  C51 H51 .  .9800 ?
  C52 H521 .  .9600 ?
  C52 H522 .  .9600 ?
  C52 H523 .  .9600 ?
  C53 H531 .  .9600 ?
  C53 H532 .  .9600 ?
  C53 H533 .  .9600 ?
  C31 C32 . 1.381(6) ?
  C31 C36 . 1.388(6) ?
  C32 C33 . 1.397(7) ?
  C32 H32 .  .9300 ?
  C33 C34 . 1.363(9) ?
  C33 H33 .  .9300 ?
  C34 C35 . 1.365(10) ?
  C34 H34 .  .9300 ?
  C35 C36 . 1.387(7) ?
  C35 H35 .  .9300 ?
  C36 H36 .  .9300 ?
  C111 C116 . 1.382(6) ?
  C111 C112 . 1.393(5) ?
  C112 C113 . 1.381(6) ?
  C112 H112 .  .9300 ?
  C113 C114 . 1.364(8) ?
  C113 H113 .  .9300 ?
  C114 C115 . 1.365(7) ?
  C114 H114 .  .9300 ?
  C115 C116 . 1.379(6) ?
  C115 H115 .  .9300 ?
  C116 H116 .  .9300 ?
  C121 C122 . 1.375(5) ?
  C121 C126 . 1.390(5) ?
  C122 C123 . 1.387(6) ?
  C122 H122 .  .9300 ?
  C123 C124 . 1.362(7) ?
  C123 H123 .  .9300 ?
  C124 C125 . 1.373(7) ?
  C124 H124 .  .9300 ?
  C125 C126 . 1.378(6) ?
  C125 H125 .  .9300 ?
  C126 H126 .  .9300 ?
  C131 C136 . 1.379(5) ?
  C131 C132 . 1.380(5) ?
  C132 C133 . 1.383(6) ?
  C132 H132 .  .9300 ?
  C133 C134 . 1.363(7) ?
  C133 H133 .  .9300 ?
  C134 C135 . 1.367(7) ?
  C134 H134 .  .9300 ?
  C135 C136 . 1.383(6) ?
  C135 H135 .  .9300 ?
  C136 H136 .  .9300 ?
  O61 C61 . 1.297(12) ?
  O61 C64 . 1.298(12) ?
  C61 C62 . 1.377(13) ?
  C61 H61A .  .9700 ?
  C61 H61B .  .9700 ?
  C62 C63 . 1.393(13) ?
  C62 H62A .  .9700 ?
  C62 H62B .  .9700 ?
  C63 C64 . 1.377(13) ?
  C63 H63A .  .9700 ?
  C63 H63B .  .9700 ?
  C64 H64A .  .9700 ?
  C64 H64B .  .9700 ?
  O62 C65 . 1.392(17) ?
  O62 C68 . 1.392(17) ?
  C65 C66 . 1.477(18) ?
  C65 H65A .  .9700 ?
  C65 H65B .  .9700 ?
  C66 C67 . 1.495(18) ?
  C66 H66A .  .9700 ?
  C66 H66B .  .9700 ?
  C67 C68 . 1.477(18) ?
  C67 H67A .  .9700 ?
  C67 H67B .  .9700 ?
  C68 H68A .  .9700 ?
  C68 H68B .  .9700 ?
  O63 C612 . 1.325(15) ?
  O63 C69 . 1.325(15) ?
  C69 C610 . 1.405(16) ?
  C69 H69A .  .9700 ?
  C69 H69B .  .9700 ?
  C610 C611 . 1.423(16) ?
  C610 H61C .  .9700 ?
  C610 H61D .  .9700 ?
  C611 C612 . 1.406(16) ?
  C611 H61E .  .9700 ?
  C611 H61F .  .9700 ?
  C612 H61G .  .9700 ?
  C612 H61H .  .9700 ?