#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010712.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_2010712 _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 12.5741(6) _cell_length_b 20.5817(9) _cell_length_c 16.0672(8) _cell_angle_alpha 90.00 _cell_angle_beta 99.1860(10) _cell_angle_gamma 90.00 _cell_volume 4104.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.416 _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 .838039(16) .931566(11) .224657(15) .03643(7) Uani d . 1 . . Pd P1 .96991(6) .87487(4) .16532(5) .03784(17) Uani d . 1 . . P P2 .70514(6) .98583(4) .28562(5) .03508(16) Uani d . 1 . . P S .67371(8) .67046(5) .15826(8) .0666(3) Uani d . 1 . . S O41 .70557(17) .87990(11) .15613(15) .0483(5) Uani d . 1 . . O O42 .7581(2) .78839(14) .22245(17) .0653(7) Uani d . 1 . . O C111 1.0787(2) .92087(14) .1280(2) .0433(7) Uani d . 1 . . C C112 1.1505(2) .95520(17) .1864(3) .0523(8) Uani d D 1 . . C H112 1.1417(3) .95618(17) .2380(14) .063 Uiso calc RD 1 . . H C113 1.2365(3) .98799(18) .1612(3) .0620(10) Uani d D 1 . . C H113 1.2797(12) 1.0095(6) .1975(10) .074 Uiso calc RD 1 . . H C114 1.2531(3) .9864(2) .0793(3) .0672(11) Uani d D 1 . . C H114 1.3070(15) 1.0062(6) .0644(5) .081 Uiso calc RD 1 . . H C115 1.1830(3) .9529(2) .0215(3) .0700(11) Uani d D 1 . . C H115 1.1931(4) .9518(2) -.0303(14) .084 Uiso calc RD 1 . . H C116 1.0957(3) .92038(18) .0446(2) .0571(9) Uani d D 1 . . C H116 1.0519(12) .8998(6) .0073(10) .068 Uiso calc RD 1 . . H C121 .9083(2) .83028(15) .07225(19) .0404(6) Uani d . 1 . . C C122 .8474(3) .86501(19) .0083(3) .0633(10) Uani d D 1 . . C H122 .8371(4) .9069(11) .0150(3) .076 Uiso calc RD 1 . . H C123 .8021(3) .8354(2) -.0664(3) .0641(10) Uani d D 1 . . C H123 .7656(10) .8588(6) -.1074(11) .077 Uiso calc RD 1 . . H C124 .8135(3) .7703(2) -.0767(3) .0627(10) Uani d D 1 . . C H124 .7850(8) .7511(5) -.1248(13) .075 Uiso calc RD 1 . . H C125 .8695(4) .7347(2) -.0123(3) .0725(12) Uani d D 1 . . C H125 .8753(4) .6921(11) -.0182(3) .087 Uiso calc RD 1 . . H C126 .9176(3) .76391(16) .0625(2) .0546(9) Uani d D 1 . . C H126 .9538(10) .7402(6) .1034(11) .066 Uiso calc RD 1 . . H C131 1.0487(2) .81472(15) .2326(2) .0445(7) Uani d . 1 . . C C132 1.1447(3) .79048(19) .2121(3) .0627(10) Uani d D 1 . . C H132 1.1679(7) .8046(4) .1670(13) .075 Uiso calc RD 1 . . H C133 1.2037(3) .7444(2) .2624(3) .0760(13) Uani d D 1 . . C H133 1.2637(17) .7297(4) .2491(5) .091 Uiso calc RD 1 . . H C134 1.1675(4) .7216(2) .3335(3) .0777(13) Uani d D 1 . . C H134 1.2043(11) .6922(8) .3648(9) .093 Uiso calc RD 1 . . H C135 1.0735(4) .7453(2) .3548(3) .0741(12) Uani d D 1 . . C H135 1.0510(7) .7313(4) .4005(13) .089 Uiso calc RD 1 . . H C136 1.0136(3) .79158(18) .3042(2) .0569(9) Uani d D 1 . . C H136 .9531(16) .8061(4) .3179(4) .068 Uiso calc RD 1 . . H C211 .7327(2) 1.03378(14) .38300(19) .0402(6) Uani d . 1 . . C C212 .8068(3) 1.08422(16) .3898(2) .0519(8) Uani d D 1 . . C H212 .8423(9) 1.0927(3) .3473(11) .062 Uiso calc RD 1 . . H C213 .8258(3) 1.12161(18) .4628(3) .0614(10) Uani d D 1 . . C H213 .8741(12) 1.1536(8) .4669(3) .074 Uiso calc RD 1 . . H C214 .7714(3) 1.10992(19) .5283(3) .0649(11) Uani d D 1 . . C H214 .7846(5) 1.1340(6) .5753(12) .078 Uiso calc RD 1 . . H C215 .6964(4) 1.06097(19) .5215(2) .0641(10) Uani d D 1 . . C H215 .6593(10) 1.0537(3) .5638(11) .077 Uiso calc RD 1 . . H C216 .6778(3) 1.02285(17) .4498(2) .0503(8) Uani d D 1 . . C H216 .6299(12) .9909(8) .4465(2) .060 Uiso calc RD 1 . . H C221 .6278(2) 1.04205(15) .21161(19) .0391(6) Uani d . 1 . . C C222 .6096(3) 1.02714(17) .1263(2) .0496(8) Uani d D 1 . . C H222 .6384(8) .9902(9) .1073(5) .059 Uiso calc RD 1 . . H C223 .5477(3) 1.06826(19) .0700(2) .0609(9) Uani d D 1 . . C H223 .5362(4) 1.0583(3) .0136(14) .073 Uiso calc RD 1 . . H C224 .5031(3) 1.1237(2) .0973(3) .0631(10) Uani d D 1 . . C H224 .4611(11) 1.1500(7) .0595(10) .076 Uiso calc RD 1 . . H C225 .5217(3) 1.1395(2) .1809(3) .0650(10) Uani d D 1 . . C H225 .4926(8) 1.1766(9) .1992(5) .078 Uiso calc RD 1 . . H C226 .5843(3) 1.09930(18) .2381(2) .0554(9) Uani d D 1 . . C H226 .5974(4) 1.1106(3) .2946(14) .067 Uiso calc RD 1 . . H C231 .6071(2) .92656(14) .31076(19) .0388(6) Uani d . 1 . . C C232 .6448(3) .87378(16) .3605(2) .0524(8) Uani d D 1 . . C H232 .7169(18) .8691(2) .3782(5) .063 Uiso calc RD 1 . . H C233 .5742(3) .82818(18) .3837(3) .0634(10) Uani d D 1 . . C H233 .6000(7) .7947(8) .4180(9) .076 Uiso calc RD 1 . . H C234 .4659(3) .83304(19) .3553(3) .0611(10) Uani d D 1 . . C H234 .4196(12) .8024(8) .3699(4) .073 Uiso calc RD 1 . . H C235 .4274(3) .8845(2) .3046(2) .0602(9) Uani d D 1 . . C H235 .3551(18) .8877(2) .2850(5) .072 Uiso calc RD 1 . . H C236 .4970(3) .93151(18) .2829(2) .0501(8) Uani d D 1 . . C H236 .4703(7) .9661(9) .2499(8) .060 Uiso calc RD 1 . . H C31 .9480(2) .99299(14) .28107(19) .0379(6) Uani d . 1 . . C C32 .9712(3) 1.04985(16) .2410(3) .0514(8) Uani d . 1 . . C H32 .9407(14) 1.0572(4) .188(2) .062 Uiso calc R 1 . . H C33 1.0430(3) 1.09599(19) .2836(3) .0670(11) Uani d . 1 . . C H33 1.0584(8) 1.1338(19) .2563(14) .080 Uiso calc R 1 . . H C34 1.0899(3) 1.0851(2) .3650(3) .0685(12) Uani d . 1 . . C H34 1.138(2) 1.1174(15) .3946(14) .082 Uiso calc R 1 . . H C35 1.0690(3) 1.0291(2) .4054(3) .0616(10) Uani d . 1 . . C H35 1.1036(15) 1.0214(4) .464(3) .074 Uiso calc R 1 . . H C36 .9987(2) .98313(17) .3635(2) .0476(7) Uani d . 1 . . C H36 .9851(6) .9445(16) .3917(12) .057 Uiso calc R 1 . . H C41 .6922(2) .82099(15) .17526(19) .0404(6) Uani d . 1 . . C C42 .5848(2) .79218(15) .13719(19) .0416(6) Uani d . 1 . . C C43 .5663(3) .72614(15) .1253(2) .0459(7) Uani d . 1 . . C C44 .4657(3) .70409(18) .0889(2) .0569(9) Uani d D 1 . . C H44 .4541(4) .6591(11) .0783(4) .068 Uiso calc RD 1 . . H C45 .3806(3) .7486(2) .0674(3) .0639(10) Uani d D 1 . . C H45 .3098(18) .7342(4) .0434(7) .077 Uiso calc RD 1 . . H C46 .4026(3) .81312(17) .0820(2) .0562(9) Uani d D 1 . . C H46 .3459(14) .8436(8) .0684(4) .067 Uiso calc RD 1 . . H C47 .4981(3) .83456(17) .1138(2) .0489(8) Uani d D 1 . . C H47 .5092(4) .8808(11) .1215(3) .059 Uiso calc RD 1 . . H C51 .6187(4) .5953(2) .1127(4) .0891(15) Uani d . 1 . . C H511 .6715 .5615 .1246 .134 Uiso calc R 1 . . H H512 .5995 .6004 .0528 .134 Uiso calc R 1 . . H H513 .5558 .5841 .1365 .134 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 .02944(11) .03421(12) .04485(13) -.00328(8) .00350(8) -.00943(9) P1 .0321(3) .0350(4) .0456(4) .0008(3) .0038(3) -.0071(3) P2 .0304(3) .0356(4) .0387(4) .0000(3) .0041(3) -.0044(3) S .0578(5) .0459(5) .0972(8) .0074(4) .0156(5) .0008(5) O41 .0435(12) .0413(12) .0591(14) -.0050(9) .0047(10) -.0053(10) O42 .0518(14) .0721(17) .0649(16) .0012(13) -.0120(12) .0057(14) C111 .0357(14) .0366(15) .0578(19) .0039(12) .0083(13) -.0034(13) C112 .0352(15) .0532(19) .068(2) -.0008(14) .0057(15) -.0069(17) C113 .0346(16) .052(2) .097(3) -.0030(15) .0035(18) -.005(2) C114 .047(2) .059(2) .099(3) -.0002(17) .022(2) .018(2) C115 .068(3) .072(3) .074(3) -.004(2) .024(2) .017(2) C116 .055(2) .054(2) .063(2) -.0045(16) .0097(17) -.0017(17) C121 .0379(14) .0388(15) .0447(16) -.0009(12) .0068(12) -.0079(13) C122 .062(2) .047(2) .072(3) .0131(17) -.0133(19) -.0155(18) C123 .057(2) .070(3) .059(2) .0090(19) -.0120(18) -.0072(19) C124 .067(2) .066(2) .054(2) -.0185(19) .0071(18) -.0174(19) C125 .112(4) .044(2) .059(2) -.016(2) .009(2) -.0141(18) C126 .074(2) .0391(17) .0497(19) -.0079(16) .0060(17) -.0036(14) C131 .0408(15) .0386(16) .0510(18) .0003(13) -.0025(13) -.0066(13) C132 .0492(19) .056(2) .082(3) .0109(17) .0100(18) .004(2) C133 .052(2) .057(2) .116(4) .0151(19) .002(2) .003(2) C134 .068(3) .056(2) .097(3) .007(2) -.022(2) .010(2) C135 .078(3) .072(3) .067(3) .001(2) -.005(2) .015(2) C136 .0533(19) .056(2) .058(2) .0043(16) -.0017(16) .0019(17) C211 .0375(14) .0377(15) .0430(16) .0079(12) -.0010(12) -.0061(12) C212 .0440(17) .0456(18) .066(2) .0013(14) .0075(16) -.0131(16) C213 .0512(19) .0450(19) .083(3) .0060(15) -.0059(19) -.0218(19) C214 .079(3) .053(2) .055(2) .019(2) -.010(2) -.0186(18) C215 .091(3) .057(2) .045(2) .015(2) .0118(19) -.0057(17) C216 .060(2) .0454(18) .0455(18) .0026(15) .0078(15) -.0052(14) C221 .0337(14) .0407(15) .0434(16) -.0002(12) .0079(12) .0021(13) C222 .059(2) .0437(17) .0452(18) .0035(15) .0059(15) -.0009(14) C223 .076(3) .061(2) .0436(19) .0045(19) .0037(17) .0072(17) C224 .063(2) .066(2) .060(2) .0163(19) .0070(18) .0198(19) C225 .074(3) .059(2) .064(2) .029(2) .017(2) .0088(19) C226 .064(2) .056(2) .0475(19) .0170(17) .0128(16) .0006(16) C231 .0355(14) .0404(15) .0417(15) -.0011(12) .0096(12) -.0060(12) C232 .0464(17) .0421(17) .069(2) .0020(14) .0089(16) .0040(16) C233 .070(2) .046(2) .076(3) .0030(18) .019(2) .0129(18) C234 .064(2) .053(2) .072(2) -.0150(18) .029(2) -.0018(18) C235 .0412(17) .076(3) .065(2) -.0127(17) .0147(16) -.004(2) C236 .0387(16) .061(2) .0507(19) -.0015(15) .0072(14) .0024(16) C31 .0312(13) .0343(14) .0474(16) -.0013(11) .0036(12) -.0054(12) C32 .0488(18) .0428(17) .062(2) -.0017(14) .0087(16) .0000(15) C33 .063(2) .0395(19) .103(3) -.0131(17) .029(2) -.007(2) C34 .0417(18) .062(2) .100(3) -.0109(17) .004(2) -.034(2) C35 .0450(18) .066(2) .067(2) .0048(17) -.0094(17) -.0216(19) C36 .0395(15) .0443(17) .0556(19) .0030(13) -.0025(14) -.0053(15) C41 .0422(15) .0390(15) .0402(16) -.0009(12) .0071(13) -.0070(12) C42 .0413(15) .0440(16) .0396(16) -.0047(13) .0074(12) -.0021(13) C43 .0493(17) .0420(16) .0489(18) -.0067(14) .0158(14) -.0033(14) C44 .060(2) .0459(19) .065(2) -.0205(16) .0097(17) -.0041(16) C45 .0451(18) .065(2) .077(3) -.0162(17) -.0019(18) .004(2) C46 .066(2) .0375(17) .064(2) -.0025(16) .0054(18) .0065(15) C47 .0521(18) .0417(17) .0524(19) .0058(14) .0071(15) .0046(14) C51 .086(3) .047(2) .140(5) -.002(2) .036(3) -.011(3) 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 . 1.982(3) yes Pd O41 . 2.129(2) yes Pd P2 . 2.3499(8) yes Pd P1 . 2.3505(8) yes P1 C121 . 1.819(3) ? P1 C131 . 1.828(3) ? P1 C111 . 1.841(3) ? P2 C221 . 1.824(3) ? P2 C231 . 1.825(3) ? P2 C211 . 1.835(3) ? S C43 . 1.786(4) ? S C51 . 1.801(5) ? O41 C41 . 1.269(4) ? O42 C41 . 1.229(4) ? C111 C112 . 1.387(5) ? C111 C116 . 1.390(5) ? C112 C113 . 1.389(5) ? C112 H112 . .8543 ? C113 C114 . 1.366(6) ? C113 H113 . .8542 ? C114 C115 . 1.361(6) ? C114 H114 . .8575 ? C115 C116 . 1.386(5) ? C115 H115 . .8631 ? C116 H116 . .8585 ? C121 C122 . 1.379(5) ? C121 C126 . 1.382(4) ? C122 C123 . 1.385(5) ? C122 H122 . .8803 ? C123 C124 . 1.360(6) ? C123 H123 . .8830 ? C124 C125 . 1.368(6) ? C124 H124 . .8904 ? C125 C126 . 1.391(5) ? C125 H125 . .8856 ? C126 H126 . .8843 ? C131 C136 . 1.381(5) ? C131 C132 . 1.393(5) ? C132 C133 . 1.383(5) ? C132 H132 . .8743 ? C133 C134 . 1.377(7) ? C133 H133 . .8696 ? C134 C135 . 1.372(6) ? C134 H134 . .8709 ? C135 C136 . 1.393(5) ? C135 H135 . .8775 ? C136 H136 . .8780 ? C211 C216 . 1.383(5) ? C211 C212 . 1.388(4) ? C212 C213 . 1.392(5) ? C212 H212 . .8904 ? C213 C214 . 1.364(6) ? C213 H213 . .8920 ? C214 C215 . 1.373(6) ? C214 H214 . .8962 ? C215 C216 . 1.384(5) ? C215 H215 . .8963 ? C216 H216 . .8871 ? C221 C222 . 1.387(4) ? C221 C226 . 1.394(4) ? C222 C223 . 1.384(5) ? C222 H222 . .9163 ? C223 C224 . 1.373(5) ? C223 H223 . .9178 ? C224 C225 . 1.366(6) ? C224 H224 . .9158 ? C225 C226 . 1.385(5) ? C225 H225 . .9154 ? C226 H226 . .9253 ? C231 C232 . 1.387(4) ? C231 C236 . 1.388(4) ? C232 C233 . 1.382(5) ? C232 H232 . .9110 ? C233 C234 . 1.369(6) ? C233 H233 . .9097 ? C234 C235 . 1.376(6) ? C234 H234 . .9152 ? C235 C236 . 1.387(5) ? C235 H235 . .9157 ? C236 H236 . .9185 ? C31 C32 . 1.389(4) ? C31 C36 . 1.391(4) ? C32 C33 . 1.410(5) ? C32 H32 . .8843 ? C33 C34 . 1.364(6) ? C33 H33 . .9281 ? C34 C35 . 1.368(6) ? C34 H34 . .9741 ? C35 C36 . 1.393(5) ? C35 H35 . .9791 ? C36 H36 . .9432 ? C41 C42 . 1.512(4) ? C42 C43 . 1.387(4) ? C42 C47 . 1.400(4) ? C43 C44 . 1.383(5) ? C44 C45 . 1.409(5) ? C44 H44 . .9491 ? C45 C46 . 1.370(5) ? C45 H45 . .9586 ? C46 C47 . 1.305(5) ? C46 H46 . .9476 ? C47 H47 . .9671 ? C51 H511 . .9600 ? C51 H512 . .9600 ? C51 H513 . .9600 ? _cod_database_code 2010712