#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011546.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_2011546 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e493 _journal_page_last e494 _publ_section_title ; cis-\m-Chloro-\m-p-toluenethiolato-bis[chloro(triethylphosphine)palladium] ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Alyea, Elmer C.' 'Kannan, Shanmugaperumal' 'Ferguson, George' _chemical_formula_moiety 'C19 H37 Cl3 P2 Pd2 S' _chemical_formula_sum 'C19 H37 Cl3 P2 Pd2 S' _chemical_formula_iupac '[Pd2 Cl3 (C7 H7 S) (C6 H15 P)2]' _chemical_formula_weight 678.69 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.8564(7) _cell_length_b 17.4629(16) _cell_length_c 9.7865(16) _cell_angle_alpha 90.00 _cell_angle_beta 92.132(9) _cell_angle_gamma 90.00 _cell_volume 1341.7(3) _cell_formula_units_Z 2 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.680 _diffrn_ambient_temperature 294.0(10) 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 Pd1 .57138(9) .00001(4) .58569(7) .0417(2) Uani d . 1 . . Pd Pd2 .41466(10) -.09317(4) .32653(8) .0434(2) Uani d . 1 . . Pd S1 .3062(3) -.01285(15) .4850(2) .0423(6) Uani d . 1 . . S Cl1 .8433(3) -.0031(3) .6854(3) .0786(9) Uani d . 1 . . Cl Cl2 .5263(4) -.1698(2) .1568(3) .0738(9) Uani d . 1 . . Cl Cl12 .6746(3) -.01835(15) .3557(3) .0556(8) Uani d . 1 . . Cl P1 .4450(4) .01369(18) .7852(3) .0515(8) Uani d . 1 . . P P2 .1798(4) -.16526(16) .3146(3) .0498(7) Uani d . 1 . . P C11 .3036(16) .0981(8) .7788(12) .075(4) Uani d . 1 . . C C12 .1981(18) .1087(9) .9010(14) .109(5) Uani d . 1 . . C C13 .5725(15) .0205(7) .9409(10) .070(4) Uani d . 1 . . C C14 .6676(17) .0924(8) .9655(13) .095(4) Uani d . 1 . . C C15 .3101(15) -.0677(7) .8128(12) .066(4) Uani d . 1 . . C C16 .4005(16) -.1435(7) .7913(13) .077(4) Uani d . 1 . . C C21 .0698(17) -.1543(8) .1514(12) .076(4) Uani d . 1 . . C C22 .0183(15) -.0720(8) .1187(11) .083(4) Uani d . 1 . . C C23 .2310(17) -.2660(7) .3273(14) .078(4) Uani d . 1 . . C C24 .3412(18) -.2869(7) .4485(16) .103(5) Uani d . 1 . . C C25 .0273(12) -.1479(7) .4428(11) .061(3) Uani d . 1 . . C C26 -.1285(14) -.1997(7) .4373(12) .077(4) Uani d . 1 . . C C31 .2507(13) .0716(6) .3901(10) .043(3) Uani d . 1 . . C C32 .3665(15) .1158(7) .3259(11) .063(4) Uani d . 1 . . C C33 .3083(17) .1825(7) .2537(12) .076(4) Uani d . 1 . . C C34 .140(2) .1988(9) .2418(15) .082(4) Uani d . 1 . . C C35 .0285(18) .1521(9) .3015(14) .083(4) Uani d . 1 . . C C36 .0801(15) .0898(7) .3773(12) .072(4) Uani d . 1 . . C C37 .085(2) .2698(9) .1633(15) .124(6) Uani d . 1 . . C H11A .3729 .1435 .7679 .090 Uiso calc R 1 . . H H11B .2281 .0940 .6984 .090 Uiso calc R 1 . . H H12A .1287 .1536 .8890 .163 Uiso calc R 1 . . H H12B .2713 .1145 .9810 .163 Uiso calc R 1 . . H H12C .1263 .0647 .9115 .163 Uiso calc R 1 . . H H13A .4984 .0127 1.0168 .084 Uiso calc R 1 . . H H13B .6537 -.0213 .9424 .084 Uiso calc R 1 . . H H14A .7305 .0891 1.0513 .143 Uiso calc R 1 . . H H14B .5891 .1345 .9679 .143 Uiso calc R 1 . . H H14C .7451 .1003 .8932 .143 Uiso calc R 1 . . H H15A .2703 -.0659 .9054 .079 Uiso calc R 1 . . H H15B .2113 -.0647 .7506 .079 Uiso calc R 1 . . H H16A .3234 -.1849 .8072 .116 Uiso calc R 1 . . H H16B .4971 -.1472 .8539 .116 Uiso calc R 1 . . H H16C .4379 -.1461 .6992 .116 Uiso calc R 1 . . H H21A .1425 -.1728 .0806 .092 Uiso calc R 1 . . H H21B -.0317 -.1859 .1497 .092 Uiso calc R 1 . . H H22A -.0396 -.0701 .0306 .124 Uiso calc R 1 . . H H22B .1182 -.0403 .1179 .124 Uiso calc R 1 . . H H22C -.0562 -.0535 .1870 .124 Uiso calc R 1 . . H H23A .1256 -.2949 .3304 .094 Uiso calc R 1 . . H H23B .2878 -.2814 .2453 .094 Uiso calc R 1 . . H H24A .3626 -.3410 .4480 .154 Uiso calc R 1 . . H H24B .2849 -.2733 .5305 .154 Uiso calc R 1 . . H H24C .4473 -.2597 .4453 .154 Uiso calc R 1 . . H H25A .0841 -.1535 .5319 .073 Uiso calc R 1 . . H H25B -.0109 -.0952 .4346 .073 Uiso calc R 1 . . H H26A -.2022 -.1861 .5094 .115 Uiso calc R 1 . . H H26B -.0932 -.2520 .4483 .115 Uiso calc R 1 . . H H26C -.1883 -.1937 .3506 .115 Uiso calc R 1 . . H H32 .4814 .1027 .3290 .075 Uiso calc R 1 . . H H33 .3867 .2150 .2146 .091 Uiso calc R 1 . . H H35 -.0873 .1625 .2908 .100 Uiso calc R 1 . . H H36 .0000 .0599 .4201 .087 Uiso calc R 1 . . H H37A .1630 .2795 .0922 .186 Uiso calc R 1 . . H H37B .0840 .3128 .2244 .186 Uiso calc R 1 . . H H37C -.0274 .2622 .1236 .186 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 Pd1 .0316(4) .0482(5) .0453(4) -.0003(4) .0000(3) .0007(4) Pd2 .0402(4) .0490(5) .0409(4) .0037(5) -.0015(3) -.0032(4) S1 .0341(13) .0462(17) .0464(14) -.0041(12) .0003(11) -.0027(12) Cl1 .0396(15) .121(3) .0737(19) .008(2) -.0120(13) -.011(2) Cl2 .072(2) .090(2) .0595(19) .0133(19) .0061(16) -.0229(18) Cl12 .0419(15) .067(2) .0590(16) -.0009(14) .0112(12) -.0023(14) P1 .0532(17) .058(2) .0430(15) .0028(16) .0003(12) -.0022(15) P2 .0487(18) .0538(18) .0464(17) -.0060(15) -.0045(14) -.0057(14) C11 .082(9) .082(9) .063(8) .021(8) .015(7) -.017(7) C12 .094(11) .113(13) .118(13) .040(10) .007(10) -.021(10) C13 .068(8) .087(10) .056(7) -.005(7) -.004(6) .017(7) C14 .106(12) .083(10) .097(11) -.011(10) -.010(9) -.008(9) C15 .062(8) .082(9) .056(7) -.001(7) .019(6) -.007(6) C16 .094(11) .053(8) .085(10) -.019(8) .022(8) -.004(7) C21 .073(9) .097(11) .058(8) -.031(9) -.010(7) -.009(7) C22 .072(9) .134(13) .041(6) .036(9) -.005(6) .014(7) C23 .083(10) .059(8) .092(10) -.008(7) -.015(8) -.016(8) C24 .125(13) .053(9) .129(15) .025(10) -.021(12) .016(8) C25 .035(6) .070(8) .078(9) -.009(6) -.001(6) .008(7) C26 .060(8) .076(9) .095(10) -.015(7) .009(7) .008(8) C31 .039(6) .049(7) .040(6) -.007(5) -.004(5) -.017(5) C32 .057(8) .088(9) .043(6) -.016(7) -.005(6) .010(7) C33 .084(10) .083(10) .060(8) .018(8) -.011(8) .023(8) C34 .085(11) .095(11) .063(9) .035(10) -.016(9) -.001(7) C35 .055(9) .104(12) .089(11) .037(9) -.017(8) -.013(9) C36 .048(7) .077(9) .091(9) .031(7) -.007(7) -.006(7) C37 .155(16) .116(13) .099(11) .080(12) -.002(11) .051(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 Pd1 P1 . 2.236(3) yes Pd1 S1 . 2.282(3) yes Pd1 Cl1 . 2.316(3) yes Pd1 Cl12 . 2.442(3) yes Pd2 P2 . 2.233(3) yes Pd2 S1 . 2.280(3) yes Pd2 Cl2 . 2.329(3) yes Pd2 Cl12 . 2.432(3) yes S1 C31 . 1.788(11) ? P1 C13 . 1.796(10) no P1 C15 . 1.799(11) no P1 C11 . 1.845(12) no P2 C25 . 1.793(11) no P2 C21 . 1.797(11) no P2 C23 . 1.809(12) no C11 C12 . 1.492(16) no C11 H11A . .97 no C11 H11B . .97 no C12 H12A . .96 no C12 H12B . .96 no C12 H12C . .96 no C13 C14 . 1.476(15) no C13 H13A . .97 no C13 H13B . .97 no C14 H14A . .96 no C14 H14B . .96 no C14 H14C . .96 no C15 C16 . 1.520(15) no C15 H15A . .97 no C15 H15B . .97 no C16 H16A . .96 no C16 H16B . .96 no C16 H16C . .96 no C21 C22 . 1.524(18) no C21 H21A . .97 no C21 H21B . .97 no C22 H22A . .96 no C22 H22B . .96 no C22 H22C . .96 no C23 C24 . 1.488(16) no C23 H23A . .97 no C23 H23B . .97 no C24 H24A . .96 no C24 H24B . .96 no C24 H24C . .96 no C25 C26 . 1.521(13) no C25 H25A . .97 no C25 H25B . .97 no C26 H26A . .96 no C26 H26B . .96 no C26 H26C . .96 no C31 C32 . 1.364(14) no C31 C36 . 1.379(13) no C32 C33 . 1.430(15) no C32 H32 . .93 no C33 C34 . 1.353(16) no C33 H33 . .93 no C34 C35 . 1.346(18) no C34 C37 . 1.513(17) no C35 C36 . 1.369(17) no C35 H35 . .93 no C36 H36 . .93 no C37 H37A . .96 no C37 H37B . .96 no C37 H37C . .96 no _cod_database_code 2011546