#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010711.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_2010711
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  329
_journal_page_last  331
_publ_section_title
;
[Trans-(2-methylthiobenzoato-O)phenylbis(triphenylphosphine)palladium(II)]:
two conformational isomers
;
_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
  'Kruger, Gert J.'
  'Thompson, Catharine'
  'Meyer, Wolfgang H.'
  'Br\"ull, Robert'
  'Raubenheimer, Helgard G.'
_chemical_formula_moiety  'C50 H42 O2 P2 Pd S'
_chemical_formula_sum            'C50 H42 O2 P2 Pd S'
_[local]_cod_chemical_formula_sum_orig 'C50 H42 O2 P2 Pd1 S1'
_chemical_formula_iupac  '[Pd (C8 H7 O2 S) (C6 H5 )(C18 H15 P)2 ]'
_chemical_formula_weight  875.24
_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  18.055(6)
_cell_length_b  14.661(5)
_cell_length_c  17.598(6)
_cell_angle_alpha  90.00
_cell_angle_beta  116.12(5)
_cell_angle_gamma  90.00
_cell_volume  4182(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.390
_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  .76568(2)  .51880(3)  .49523(3)  .03648(13) Uani d . 1 . . Pd
  P1  .74305(8)  .56173(8)  .61106(9)  .0358(3) Uani d . 1 . . P
  P2  .79202(8)  .46874(9)  .38264(9)  .0377(3) Uani d . 1 . . P
  S  .62695(10)  .74176(10)  .31594(10)  .0596(4) Uani d . 1 . . S
  O41  .7497(2)  .6527(2)  .4439(2)  .0476(9) Uani d . 1 . . O
  O42  .8480(2)  .7121(2)  .5610(3)  .0656(12) Uani d . 1 . . O
  C111  .6753(3)  .4887(3)  .6381(3)  .0353(12) Uani d . 1 . . C
  C112  .7054(3)  .4103(3)  .6853(4)  .0531(15) Uani d . 1 . . C
  H112  .7609  .3952  .7051  .064 Uiso calc R 1 . . H
  C113  .6537(4)  .3539(4)  .7035(4)  .0601(17) Uani d . 1 . . C
  H113  .6746  .3010  .7350  .072 Uiso calc R 1 . . H
  C114  .5719(4)  .3757(4)  .6753(4)  .0654(18) Uani d . 1 . . C
  H114  .5374  .3381  .6881  .079 Uiso calc R 1 . . H
  C115  .5413(3)  .4530(4)  .6283(4)  .0602(17) Uani d . 1 . . C
  H115  .4858  .4678  .6091  .072 Uiso calc R 1 . . H
  C116  .5918(3)  .5087(3)  .6095(3)  .0482(14) Uani d . 1 . . C
  H116  .5700  .5607  .5771  .058 Uiso calc R 1 . . H
  C121  .6908(3)  .6719(3)  .5956(3)  .0335(12) Uani d . 1 . . C
  C122  .6278(3)  .6896(3)  .5173(3)  .0447(14) Uani d . 1 . . C
  H122  .6156  .6473  .4740  .054 Uiso calc R 1 . . H
  C123  .5822(3)  .7685(4)  .5013(4)  .0583(16) Uani d . 1 . . C
  H123  .5396  .7790  .4478  .070 Uiso calc R 1 . . H
  C124  .5995(4)  .8309(4)  .5635(4)  .0636(17) Uani d . 1 . . C
  H124  .5682  .8839  .5531  .076 Uiso calc R 1 . . H
  C125  .6626(4)  .8158(4)  .6409(4)  .0634(18) Uani d . 1 . . C
  H125  .6748  .8594  .6832  .076 Uiso calc R 1 . . H
  C126  .7094(3)  .7364(3)  .6583(4)  .0533(15) Uani d . 1 . . C
  H126  .7527  .7269  .7117  .064 Uiso calc R 1 . . H
  C131  .8372(3)  .5652(3)  .7096(3)  .0398(13) Uani d . 1 . . C
  C132  .8371(3)  .5719(4)  .7873(4)  .0514(15) Uani d . 1 . . C
  H132  .7871  .5749  .7905  .062 Uiso calc R 1 . . H
  C133  .9097(4)  .5745(4)  .8608(4)  .0639(17) Uani d . 1 . . C
  H133  .9082  .5805  .9127  .077 Uiso calc R 1 . . H
  C134  .9847(4)  .5681(4)  .8576(4)  .0685(18) Uani d . 1 . . C
  H134 1.0339  .5684  .9071  .082 Uiso calc R 1 . . H
  C135  .9855(3)  .5615(4)  .7808(4)  .0609(17) Uani d . 1 . . C
  H135 1.0356  .5577  .7779  .073 Uiso calc R 1 . . H
  C136  .9128(3)  .5604(3)  .7072(3)  .0468(14) Uani d . 1 . . C
  H136  .9146  .5564  .6553  .056 Uiso calc R 1 . . H
  C211  .8445(3)  .3613(3)  .3831(3)  .0393(13) Uani d . 1 . . C
  C212  .8128(3)  .2790(3)  .3922(3)  .0495(15) Uani d . 1 . . C
  H212  .7651  .2778  .3998  .059 Uiso calc R 1 . . H
  C213  .8509(4)  .1982(4)  .3901(4)  .0649(18) Uani d . 1 . . C
  H213  .8283  .1432  .3962  .078 Uiso calc R 1 . . H
  C214  .9211(4)  .1974(4)  .3791(4)  .0700(19) Uani d . 1 . . C
  H214  .9461  .1425  .3774  .084 Uiso calc R 1 . . H
  C215  .9545(4)  .2790(4)  .3706(4)  .0675(19) Uani d . 1 . . C
  H215 1.0022  .2793  .3628  .081 Uiso calc R 1 . . H
  C216  .9175(3)  .3604(3)  .3735(4)  .0502(15) Uani d . 1 . . C
  H216  .9412  .4152  .3691  .060 Uiso calc R 1 . . H
  C221  .6934(3)  .4583(3)  .2885(3)  .0365(13) Uani d . 1 . . C
  C222  .6271(3)  .5099(3)  .2853(3)  .0432(13) Uani d . 1 . . C
  H222  .6330  .5456  .3313  .052 Uiso calc R 1 . . H
  C223  .5530(3)  .5079(3)  .2138(4)  .0528(15) Uani d . 1 . . C
  H223  .5096  .5439  .2116  .063 Uiso calc R 1 . . H
  C224  .5415(3)  .4543(4)  .1460(4)  .0590(16) Uani d . 1 . . C
  H224  .4906  .4526  .0986  .071 Uiso calc R 1 . . H
  C225  .6065(4)  .4027(4)  .1488(4)  .0613(17) Uani d . 1 . . C
  H225  .5998  .3668  .1026  .074 Uiso calc R 1 . . H
  C226  .6817(3)  .4042(3)  .2202(4)  .0526(15) Uani d . 1 . . C
  H226  .7249  .3682  .2220  .063 Uiso calc R 1 . . H
  C231  .8495(3)  .5531(3)  .3532(3)  .0399(13) Uani d . 1 . . C
  C232  .9073(3)  .6054(3)  .4171(4)  .0529(15) Uani d . 1 . . C
  H232  .9152  .5981  .4727  .064 Uiso calc R 1 . . H
  C233  .9538(4)  .6693(4)  .3979(4)  .0690(19) Uani d . 1 . . C
  H233  .9935  .7039  .4409  .083 Uiso calc R 1 . . H
  C234  .9412(4)  .6811(4)  .3166(5)  .0662(18) Uani d . 1 . . C
  H234  .9719  .7244  .3041  .079 Uiso calc R 1 . . H
  C235  .8845(4)  .6306(4)  .2537(4)  .0663(18) Uani d . 1 . . C
  H235  .8760  .6395  .1981  .080 Uiso calc R 1 . . H
  C236  .8383(3)  .5648(4)  .2722(4)  .0552(15) Uani d . 1 . . C
  H236  .8000  .5291  .2290  .066 Uiso calc R 1 . . H
  C31  .7605(3)  .3896(3)  .5277(3)  .0429(13) Uani d . 1 . . C
  C32  .6848(4)  .3445(4)  .4897(4)  .0544(16) Uani d . 1 . . C
  H32  .6388  .3756  .4510  .065 Uiso calc R 1 . . H
  C33  .6769(4)  .2544(4)  .5086(5)  .073(2) Uani d . 1 . . C
  H33  .6256  .2260  .4832  .087 Uiso calc R 1 . . H
  C34  .7433(6)  .2076(4)  .5638(5)  .078(2) Uani d . 1 . . C
  H34  .7380  .1467  .5754  .094 Uiso calc R 1 . . H
  C35  .8188(5)  .2504(4)  .6028(4)  .076(2) Uani d . 1 . . C
  H35  .8644  .2187  .6415  .091 Uiso calc R 1 . . H
  C36  .8267(4)  .3417(4)  .5842(4)  .0573(16) Uani d . 1 . . C
  H36  .8778  .3702  .6107  .069 Uiso calc R 1 . . H
  C41  .7902(4)  .7192(4)  .4915(4)  .0441(14) Uani d . 1 . . C
  C42  .7580(3)  .8137(3)  .4550(4)  .0452(14) Uani d . 1 . . C
  C43  .6867(3)  .8315(3)  .3811(4)  .0451(14) Uani d . 1 . . C
  C44  .6634(4)  .9223(4)  .3579(4)  .0594(17) Uani d . 1 . . C
  H44  .6172  .9350  .3076  .071 Uiso calc R 1 . . H
  C45  .7085(4)  .9930(4)  .4089(5)  .072(2) Uani d . 1 . . C
  H45  .6911 1.0527  .3935  .086 Uiso calc R 1 . . H
  C46  .7791(4)  .9766(4)  .4826(5)  .0687(18) Uani d . 1 . . C
  H46  .8098 1.0245  .5165  .082 Uiso calc R 1 . . H
  C47  .8030(4)  .8871(4)  .5045(4)  .0582(16) Uani d . 1 . . C
  H47  .8506  .8753  .5538  .070 Uiso calc R 1 . . H
  C51  .5455(4)  .7989(4)  .2284(4)  .082(2) Uani d . 1 . . C
  H51A  .5097  .7543  .1895  .099 Uiso calc R 1 . . H
  H51B  .5688  .8367  .2000  .099 Uiso calc R 1 . . H
  H51C  .5144  .8360  .2490  .099 Uiso calc R 1 . . 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  .0411(2)  .0341(2)  .0406(2)  -.0005(2)  .02392(19)  -.0005(2)
  P1  .0360(8)  .0372(8)  .0379(8)  .0008(6)  .0197(7)  -.0010(6)
  P2  .0401(8)  .0367(8)  .0405(8)  -.0036(6)  .0217(7)  -.0028(7)
  S  .0770(11)  .0498(9)  .0500(10)  -.0012(8)  .0260(9)  .0008(8)
  O41  .063(3)  .036(2)  .054(3)  .0016(19)  .035(2)  .0046(19)
  O42  .050(3)  .062(3)  .072(3)  -.001(2)  .015(3)  .014(2)
  C111  .040(3)  .037(3)  .035(3)  -.002(2)  .022(3)  -.001(2)
  C112  .056(4)  .046(3)  .065(4)  -.003(3)  .034(3)  .004(3)
  C113  .082(5)  .045(4)  .062(4)  -.006(3)  .039(4)  .008(3)
  C114  .071(5)  .061(4)  .079(5)  -.029(4)  .046(4)  -.008(4)
  C115  .036(3)  .073(5)  .077(5)  -.015(3)  .030(3)  -.001(4)
  C116  .041(3)  .053(4)  .054(4)  -.005(3)  .024(3)  .000(3)
  C121  .034(3)  .032(3)  .043(3)  -.003(2)  .026(3)  -.004(3)
  C122  .050(4)  .043(3)  .043(4)  .002(3)  .023(3)  -.004(3)
  C123  .058(4)  .056(4)  .066(4)  .013(3)  .031(3)  .008(3)
  C124  .081(5)  .051(4)  .069(5)  .022(3)  .042(4)  .005(4)
  C125  .074(5)  .050(4)  .071(5)  .002(3)  .036(4)  -.022(3)
  C126  .053(4)  .056(4)  .050(4)  .006(3)  .022(3)  -.002(3)
  C131  .038(3)  .039(3)  .047(4)  .005(2)  .023(3)  .003(3)
  C132  .041(4)  .068(4)  .049(4)  -.003(3)  .023(3)  .000(3)
  C133  .067(5)  .079(5)  .047(4)  -.003(4)  .026(4)  .001(3)
  C134  .053(4)  .078(5)  .055(5)  .000(3)  .005(4)  .006(4)
  C135  .038(4)  .072(4)  .069(5)  -.002(3)  .021(4)  -.006(4)
  C136  .043(4)  .052(3)  .045(4)  .007(3)  .019(3)  .004(3)
  C211  .043(3)  .038(3)  .038(3)  -.001(3)  .019(3)  .000(2)
  C212  .051(4)  .048(4)  .058(4)  -.007(3)  .032(3)  -.012(3)
  C213  .083(5)  .043(4)  .083(5)  -.007(3)  .050(4)  -.003(3)
  C214  .071(5)  .045(4)  .096(6)  .015(3)  .039(4)  -.005(4)
  C215  .052(4)  .062(4)  .095(6)  .012(3)  .038(4)  -.008(4)
  C216  .041(4)  .044(3)  .071(4)  -.004(3)  .029(3)  .000(3)
  C221  .040(3)  .029(3)  .042(3)  -.002(2)  .020(3)  .004(2)
  C222  .047(3)  .032(3)  .054(4)  -.006(3)  .026(3)  -.005(3)
  C223  .039(3)  .052(4)  .060(4)  -.001(3)  .015(3)  -.003(3)
  C224  .039(4)  .072(4)  .052(4)  -.015(3)  .008(3)  -.012(3)
  C225  .055(4)  .073(4)  .059(4)  -.019(3)  .028(4)  -.023(3)
  C226  .051(4)  .050(4)  .063(4)  -.007(3)  .031(4)  -.020(3)
  C231  .037(3)  .041(3)  .047(4)  .006(2)  .023(3)  .006(3)
  C232  .055(4)  .058(4)  .051(4)  -.015(3)  .027(3)  -.003(3)
  C233  .064(5)  .073(5)  .075(5)  -.022(3)  .034(4)  -.009(4)
  C234  .059(4)  .061(4)  .090(6)  -.011(3)  .043(4)  .010(4)
  C235  .073(5)  .080(5)  .056(4)  -.009(4)  .038(4)  .014(4)
  C236  .056(4)  .060(4)  .050(4)  -.009(3)  .023(3)  -.001(3)
  C31  .049(4)  .044(3)  .048(3)  .009(3)  .032(3)  -.001(3)
  C32  .064(4)  .048(4)  .065(4)  .002(3)  .042(4)  .002(3)
  C33  .093(6)  .057(4)  .091(6)  -.026(4)  .061(5)  -.011(4)
  C34  .136(7)  .037(4)  .100(6)  .002(5)  .086(6)  .008(4)
  C35  .100(6)  .057(5)  .087(6)  .032(4)  .057(5)  .019(4)
  C36  .062(4)  .048(4)  .071(5)  .011(3)  .038(4)  .007(3)
  C41  .044(4)  .049(4)  .051(4)  -.001(3)  .031(3)  .006(3)
  C42  .050(4)  .043(3)  .054(4)  .000(3)  .033(3)  .003(3)
  C43  .056(4)  .038(3)  .057(4)  -.004(3)  .039(3)  .001(3)
  C44  .055(4)  .049(4)  .084(5)  .006(3)  .040(4)  .009(4)
  C45  .072(5)  .043(4)  .107(6)  .001(3)  .046(5)  .004(4)
  C46  .076(5)  .041(3)  .095(6)  -.013(4)  .043(4)  -.016(4)
  C47  .060(4)  .055(4)  .066(4)  -.007(3)  .033(3)  -.007(3)
  C51  .084(5)  .075(5)  .070(5)  .004(4)  .018(4)  -.001(4)
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 . 1.993(5) yes
  Pd O41 . 2.126(3) yes
  Pd P1 . 2.3348(15) yes
  Pd P2 . 2.3494(15) yes
  P1 C131 . 1.818(5) ?
  P1 C121 . 1.829(5) ?
  P1 C111 . 1.839(5) ?
  P2 C221 . 1.828(5) ?
  P2 C231 . 1.830(5) ?
  P2 C211 . 1.837(5) ?
  S C43 . 1.767(5) ?
  S C51 . 1.801(6) ?
  O41 C41 . 1.283(6) ?
  O42 C41 . 1.214(6) ?
  C111 C112 . 1.382(6) ?
  C111 C116 . 1.395(6) ?
  C112 C113 . 1.386(7) ?
  C112 H112 .  .9300 ?
  C113 C114 . 1.374(7) ?
  C113 H113 .  .9300 ?
  C114 C115 . 1.368(7) ?
  C114 H114 .  .9300 ?
  C115 C116 . 1.369(6) ?
  C115 H115 .  .9300 ?
  C116 H116 .  .9300 ?
  C121 C122 . 1.371(7) ?
  C121 C126 . 1.378(6) ?
  C122 C123 . 1.375(6) ?
  C122 H122 .  .9300 ?
  C123 C124 . 1.353(7) ?
  C123 H123 .  .9300 ?
  C124 C125 . 1.355(8) ?
  C124 H124 .  .9300 ?
  C125 C126 . 1.392(7) ?
  C125 H125 .  .9300 ?
  C126 H126 .  .9300 ?
  C131 C132 . 1.371(7) ?
  C131 C136 . 1.387(6) ?
  C132 C133 . 1.378(7) ?
  C132 H132 .  .9300 ?
  C133 C134 . 1.384(7) ?
  C133 H133 .  .9300 ?
  C134 C135 . 1.361(8) ?
  C134 H134 .  .9300 ?
  C135 C136 . 1.379(7) ?
  C135 H135 .  .9300 ?
  C136 H136 .  .9300 ?
  C211 C212 . 1.374(6) ?
  C211 C216 . 1.400(6) ?
  C212 C213 . 1.378(7) ?
  C212 H212 .  .9300 ?
  C213 C214 . 1.365(7) ?
  C213 H213 .  .9300 ?
  C214 C215 . 1.377(7) ?
  C214 H214 .  .9300 ?
  C215 C216 . 1.379(6) ?
  C215 H215 .  .9300 ?
  C216 H216 .  .9300 ?
  C221 C226 . 1.375(6) ?
  C221 C222 . 1.397(6) ?
  C222 C223 . 1.376(7) ?
  C222 H222 .  .9300 ?
  C223 C224 . 1.367(7) ?
  C223 H223 .  .9300 ?
  C224 C225 . 1.377(7) ?
  C224 H224 .  .9300 ?
  C225 C226 . 1.387(7) ?
  C225 H225 .  .9300 ?
  C226 H226 .  .9300 ?
  C231 C236 . 1.359(7) ?
  C231 C232 . 1.382(7) ?
  C232 C233 . 1.396(7) ?
  C232 H232 .  .9300 ?
  C233 C234 . 1.358(8) ?
  C233 H233 .  .9300 ?
  C234 C235 . 1.351(8) ?
  C234 H234 .  .9300 ?
  C235 C236 . 1.405(7) ?
  C235 H235 .  .9300 ?
  C236 H236 .  .9300 ?
  C31 C36 . 1.365(7) ?
  C31 C32 . 1.395(7) ?
  C32 C33 . 1.385(7) ?
  C32 H32 .  .9300 ?
  C33 C34 . 1.351(8) ?
  C33 H33 .  .9300 ?
  C34 C35 . 1.378(9) ?
  C34 H34 .  .9300 ?
  C35 C36 . 1.401(7) ?
  C35 H35 .  .9300 ?
  C36 H36 .  .9300 ?
  C41 C42 . 1.530(7) ?
  C42 C43 . 1.394(7) ?
  C42 C47 . 1.397(7) ?
  C43 C44 . 1.401(7) ?
  C44 C45 . 1.378(8) ?
  C44 H44 .  .9300 ?
  C45 C46 . 1.382(9) ?
  C45 H45 .  .9300 ?
  C46 C47 . 1.382(7) ?
  C46 H46 .  .9300 ?
  C47 H47 .  .9300 ?
  C51 H51A .  .9600 ?
  C51 H51B .  .9600 ?
  C51 H51C .  .9600 ?