data_2011158 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e280 _journal_page_last e280 _publ_section_title ; cis-Dichlorobis(triphenyphosphite-P)palladium(II) ; loop_ _publ_author_name 'Sabounchei, S. J.' 'Naghipour, A.' 'Bickley, Jamie F.' _chemical_formula_moiety 'C36 H30 Cl2 O6 P2 Pd' _chemical_formula_sum 'C36 H30 Cl2 O6 P2 Pd' _chemical_formula_iupac '[Pd Cl2 (C18 H15 O3 P1)2]' _chemical_formula_weight 797.90 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.2007(9) _cell_length_b 12.2973(17) _cell_length_c 30.421(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.260(12) _cell_angle_gamma 90.00 _cell_volume 3436.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _exptl_crystal_density_diffrn 1.548 _diffrn_ambient_temperature 213(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 C1 1.2657(4) .0399(4) .88103(14) .0273(10) Uani d . 1 . . C C2 1.1726(5) -.0427(4) .88995(17) .0404(12) Uani d . 1 . . C H2 1.0877 -.0548 .8720 .048 Uiso calc R 1 . . H C3 1.2066(6) -.1083(4) .92620(19) .0503(14) Uani d . 1 . . C H3 1.1443 -.1658 .9329 .060 Uiso calc R 1 . . H C4 1.3308(6) -.0895(5) .95233(19) .0568(16) Uani d . 1 . . C H4 1.3537 -.1343 .9768 .068 Uiso calc R 1 . . H C5 1.4216(6) -.0050(6) .94258(18) .0581(17) Uani d . 1 . . C H5 1.5064 .0077 .9606 .070 Uiso calc R 1 . . H C6 1.3902(5) .0609(4) .90698(16) .0411(13) Uani d . 1 . . C H6 1.4519 .1189 .9004 .049 Uiso calc R 1 . . H C7 1.0520(5) .2469(4) .74996(14) .0284(10) Uani d . 1 . . C C8 1.0908(5) .2190(5) .70793(15) .0421(12) Uani d . 1 . . C H8 1.1458 .1562 .7029 .051 Uiso calc R 1 . . H C9 1.0444(6) .2883(6) .67336(17) .0575(16) Uani d . 1 . . C H9 1.0689 .2719 .6445 .069 Uiso calc R 1 . . H C10 .9642(6) .3791(6) .68083(19) .0568(16) Uani d . 1 . . C H10 .9345 .4246 .6572 .068 Uiso calc R 1 . . H C11 .9270(5) .4043(5) .72230(18) .0471(14) Uani d . 1 . . C H11 .8727 .4675 .7271 .057 Uiso calc R 1 . . H C12 .9689(5) .3367(4) .75768(16) .0361(11) Uani d . 1 . . C H12 .9408 .3525 .7862 .043 Uiso calc R 1 . . H C13 1.3485(4) .3253(4) .80558(14) .0267(10) Uani d . 1 . . C C14 1.4771(5) .2681(4) .81075(15) .0333(11) Uani d . 1 . . C H14 1.4928 .2183 .8340 .040 Uiso calc R 1 . . H C15 1.5830(5) .2860(4) .78079(16) .0389(11) Uani d . 1 . . C H15 1.6719 .2483 .7837 .047 Uiso calc R 1 . . H C16 1.5577(5) .3588(4) .74691(16) .0384(12) Uani d . 1 . . C H16 1.6286 .3691 .7262 .046 Uiso calc R 1 . . H C17 1.4303(5) .4164(4) .74304(16) .0364(11) Uani d . 1 . . C H17 1.4151 .4669 .7200 .044 Uiso calc R 1 . . H C18 1.3240(5) .4010(4) .77271(15) .0321(11) Uani d . 1 . . C H18 1.2370 .4412 .7705 .039 Uiso calc R 1 . . H C19 1.0823(4) .2468(4) 1.00593(14) .0274(10) Uani d . 1 . . C C20 1.1209(5) .2895(4) 1.04674(15) .0392(11) Uani d . 1 . . C H20 1.1069 .3638 1.0524 .047 Uiso calc R 1 . . H C21 1.1806(6) .2217(5) 1.07947(17) .0508(14) Uani d . 1 . . C H21 1.2062 .2496 1.1076 .061 Uiso calc R 1 . . H C22 1.2023(5) .1131(5) 1.07056(17) .0439(13) Uani d . 1 . . C H22 1.2426 .0669 1.0927 .053 Uiso calc R 1 . . H C23 1.1652(6) .0726(4) 1.02955(17) .0454(13) Uani d . 1 . . C H23 1.1814 -.0012 1.0235 .055 Uiso calc R 1 . . H C24 1.1040(5) .1397(4) .99692(16) .0380(12) Uani d . 1 . . C H24 1.0777 .1116 .9688 .046 Uiso calc R 1 . . H C25 .9235(5) .4918(4) .87866(15) .0305(11) Uani d . 1 . . C C26 1.0157(6) .5589(5) .85747(18) .0495(14) Uani d . 1 . . C H26 1.1129 .5676 .8681 .059 Uiso calc R 1 . . H C27 .9630(7) .6138(5) .8201(2) .0662(18) Uani d . 1 . . C H27 1.0241 .6613 .8054 .079 Uiso calc R 1 . . H C28 .8204(7) .5986(5) .8044(2) .0601(17) Uani d . 1 . . C H28 .7846 .6362 .7792 .072 Uiso calc R 1 . . H C29 .7311(6) .5292(4) .82538(19) .0495(14) Uani d . 1 . . C H29 .6348 .5185 .8142 .059 Uiso calc R 1 . . H C30 .7817(5) .4752(4) .86260(17) .0387(12) Uani d . 1 . . C H30 .7205 .4274 .8771 .046 Uiso calc R 1 . . H C31 1.2912(4) .4462(4) .93906(15) .0286(10) Uani d . 1 . . C C32 1.4124(5) .4696(4) .91597(18) .0450(13) Uani d . 1 . . C H32 1.4400 .4245 .8929 .054 Uiso calc R 1 . . H C33 1.4920(6) .5616(5) .9279(2) .0580(17) Uani d . 1 . . C H33 1.5740 .5797 .9123 .070 Uiso calc R 1 . . H C34 1.4537(6) .6266(4) .9618(2) .0500(14) Uani d . 1 . . C H34 1.5096 .6884 .9696 .060 Uiso calc R 1 . . H C35 1.3332(5) .6013(4) .98436(18) .0432(13) Uani d . 1 . . C H35 1.3066 .6458 1.0077 .052 Uiso calc R 1 . . H C36 1.2512(5) .5107(4) .97289(16) .0383(12) Uani d . 1 . . C H36 1.1683 .4935 .9882 .046 Uiso calc R 1 . . H O1 1.2429(3) .0997(2) .84164(10) .0315(7) Uani d . 1 . . O O2 1.1065(3) .1769(2) .78323(9) .0293(7) Uani d . 1 . . O O3 1.2360(3) .3082(2) .83514(9) .0289(7) Uani d . 1 . . O O4 1.0118(3) .3188(2) .97574(9) .0274(7) Uani d . 1 . . O O5 .9685(3) .4469(2) .92002(10) .0299(7) Uani d . 1 . . O O6 1.2143(3) .3506(2) .92510(10) .0293(7) Uani d . 1 . . O P1 1.13885(11) .20135(9) .83398(3) .0222(2) Uani d . 1 . . P P2 1.04409(12) .33164(9) .92555(4) .0232(2) Uani d . 1 . . P Cl1 .84326(12) .08008(9) .83039(4) .0334(3) Uani d . 1 . . Cl Cl2 .74995(11) .20810(10) .92057(4) .0348(3) Uani d . 1 . . Cl Pd1 .95339(3) .20752(3) .878026(10) .02092(10) Uani d . 1 . . Pd 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 C1 .028(2) .033(2) .021(2) .0047(19) .0048(18) .006(2) C2 .037(3) .039(3) .045(3) -.006(2) .005(2) .005(3) C3 .068(4) .033(3) .052(4) .004(3) .021(3) .014(3) C4 .067(4) .061(4) .043(4) .026(3) .010(3) .021(3) C5 .045(3) .095(5) .034(3) .004(3) -.003(3) .013(3) C6 .039(3) .056(3) .028(3) -.012(2) .001(2) .007(2) C7 .028(2) .037(2) .020(2) -.007(2) -.0018(18) .007(2) C8 .048(3) .052(3) .026(3) -.007(3) .004(2) -.003(3) C9 .065(4) .086(5) .021(3) -.012(4) -.001(2) .006(3) C10 .048(3) .078(4) .043(4) -.004(3) -.011(3) .027(3) C11 .031(3) .063(4) .047(3) .003(2) -.004(2) .018(3) C12 .032(3) .048(3) .028(3) .001(2) .002(2) .009(2) C13 .028(2) .032(2) .021(2) -.0071(18) .0059(18) -.0040(19) C14 .031(2) .040(3) .028(3) -.002(2) -.0010(19) .008(2) C15 .032(2) .041(3) .044(3) -.001(2) .006(2) .004(3) C16 .040(3) .041(3) .035(3) -.008(2) .009(2) .003(2) C17 .041(3) .038(3) .030(3) -.013(2) .001(2) .011(2) C18 .030(2) .030(3) .036(3) -.0037(19) -.003(2) .005(2) C19 .028(2) .031(2) .024(2) -.0028(19) .0013(18) .003(2) C20 .057(3) .031(3) .028(3) -.004(2) -.010(2) -.005(2) C21 .070(4) .055(4) .026(3) -.006(3) -.013(2) .001(3) C22 .044(3) .050(3) .037(3) .003(2) -.002(2) .006(3) C23 .062(3) .036(3) .040(3) .011(3) .009(3) .003(2) C24 .060(3) .031(3) .022(3) .004(2) .000(2) -.001(2) C25 .038(3) .028(2) .024(2) .0062(19) -.001(2) -.002(2) C26 .044(3) .057(4) .048(3) .005(3) .003(3) .019(3) C27 .071(4) .073(5) .055(4) .010(3) .012(3) .035(4) C28 .075(4) .063(4) .041(3) .022(3) -.007(3) .014(3) C29 .051(3) .043(3) .052(4) .013(3) -.021(3) -.005(3) C30 .042(3) .033(3) .041(3) .004(2) -.003(2) -.007(2) C31 .026(2) .030(3) .029(3) -.0030(19) -.0029(19) -.003(2) C32 .037(3) .051(3) .047(3) -.011(2) .013(2) -.018(3) C33 .040(3) .057(4) .079(5) -.020(3) .016(3) -.020(3) C34 .047(3) .039(3) .064(4) -.011(2) .003(3) -.017(3) C35 .046(3) .037(3) .047(3) -.005(2) .006(2) -.015(3) C36 .045(3) .038(3) .033(3) -.009(2) .006(2) -.009(2) O1 .0333(16) .0343(18) .0276(18) .0113(14) .0085(13) .0100(15) O2 .0379(17) .0332(17) .0167(15) .0010(13) .0000(13) -.0016(13) O3 .0295(15) .0323(18) .0257(16) -.0090(13) .0087(12) -.0047(14) O4 .0353(16) .0330(18) .0137(15) .0031(13) .0012(12) -.0006(13) O5 .0409(17) .0230(16) .0256(17) .0049(14) -.0009(14) -.0007(13) O6 .0246(15) .0329(17) .0309(18) -.0072(13) .0046(13) -.0120(14) P1 .0264(5) .0229(6) .0172(5) .0007(5) .0010(4) .0004(5) P2 .0262(6) .0236(6) .0199(6) .0005(4) .0017(4) -.0008(5) Cl1 .0332(6) .0346(6) .0318(6) -.0066(5) -.0031(5) -.0099(5) Cl2 .0295(5) .0389(6) .0370(7) -.0048(5) .0109(5) -.0057(6) Pd1 .02192(16) .02207(17) .01869(17) -.00056(14) .00047(11) -.00133(15) 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 C1 C2 . 1.365(6) ? C1 C6 . 1.378(6) ? C1 O1 . 1.412(5) ? C2 C3 . 1.388(7) ? C3 C4 . 1.374(8) ? C4 C5 . 1.376(8) ? C5 C6 . 1.370(7) ? C7 C12 . 1.371(6) ? C7 C8 . 1.390(6) ? C7 O2 . 1.400(5) ? C8 C9 . 1.401(7) ? C9 C10 . 1.365(8) ? C10 C11 . 1.362(8) ? C11 C12 . 1.397(7) ? C13 C18 . 1.376(6) ? C13 C14 . 1.378(6) ? C13 O3 . 1.425(5) ? C14 C15 . 1.389(6) ? C15 C16 . 1.375(7) ? C16 C17 . 1.369(7) ? C17 C18 . 1.381(6) ? C19 C24 . 1.363(6) ? C19 C20 . 1.376(6) ? C19 O4 . 1.408(5) ? C20 C21 . 1.388(7) ? C21 C22 . 1.379(7) ? C22 C23 . 1.368(7) ? C23 C24 . 1.385(7) ? C25 C26 . 1.371(7) ? C25 C30 . 1.381(6) ? C25 O5 . 1.414(5) ? C26 C27 . 1.386(7) ? C27 C28 . 1.383(8) ? C28 C29 . 1.367(8) ? C29 C30 . 1.371(7) ? C31 C36 . 1.367(6) ? C31 C32 . 1.382(6) ? C31 O6 . 1.424(5) ? C32 C33 . 1.384(7) ? C33 C34 . 1.367(8) ? C34 C35 . 1.372(7) ? C35 C36 . 1.379(6) ? O1 P1 . 1.583(3) yes O2 P1 . 1.585(3) yes O3 P1 . 1.588(3) yes O4 P2 . 1.580(3) yes O5 P2 . 1.584(3) yes O6 P2 . 1.584(3) yes P1 Pd1 . 2.2299(11) yes P2 Pd1 . 2.2314(12) yes Cl1 Pd1 . 2.3273(11) yes Cl2 Pd1 . 2.3354(11) yes