#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200244.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_2200244 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m75 _journal_page_last m77 _publ_section_title ; trans-Chloro(methyl)bis(triphenylphosphine)palladium(II) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Otto, Stefanus' _chemical_formula_moiety 'C37 H33 Cl P2 Pd' _chemical_formula_sum 'C37 H33 Cl P2 Pd' _chemical_formula_iupac '[Pd Cl (C1 H3) (C18 H15 P)2]' _chemical_formula_weight 681.42 _symmetry_cell_setting 'Monoclinic' 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 11.8068(4) _cell_length_b 23.3389(9) _cell_length_c 12.3650(5) _cell_angle_alpha 90.00 _cell_angle_beta 111.5370(10) _cell_angle_gamma 90.00 _cell_volume 3169.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.428 _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 .674140(18) .151643(8) -.003725(17) .03079(6) Uani d . 1 . . Pd P1 .66219(6) .12867(3) -.19089(6) .03063(16) Uani d . 1 . . P P2 .68079(6) .17084(3) .18281(6) .03196(16) Uani d . 1 . . P Cl .70295(6) .05093(3) .04632(6) .04242(17) Uani d . 1 . . Cl C1 .6652(3) .23771(10) -.0404(2) .0456(7) Uani d . 1 . . C H1A .5845 .2515 -.0539 .0627(16) Uiso calc R 1 . . H H1B .6842 .2440 -.1086 .0627(16) Uiso calc R 1 . . H H1C .7227 .2579 .0241 .0627(16) Uiso calc R 1 . . H C111 .5315(2) .08493(10) -.2759(2) .0336(6) Uani d . 1 . . C C112 .4667(2) .05369(10) -.2219(2) .0406(7) Uani d . 1 . . C H112 .4899 .0552 -.1415 .0627(16) Uiso calc R 1 . . H C113 .3680(3) .02045(11) -.2866(3) .0510(8) Uani d . 1 . . C H113 .3255 -.0003 -.2497 .0627(16) Uiso calc R 1 . . H C114 .3331(3) .01806(12) -.4051(3) .0587(9) Uani d . 1 . . C H114 .2661 -.0039 -.4485 .0627(16) Uiso calc R 1 . . H C115 .3970(3) .04822(12) -.4605(3) .0597(9) Uani d . 1 . . C H115 .3740 .0461 -.5408 .0627(16) Uiso calc R 1 . . H C116 .4943(3) .08121(12) -.3964(2) .0474(7) Uani d . 1 . . C H116 .5366 .1016 -.4341 .0627(16) Uiso calc R 1 . . H C121 .7962(2) .08767(10) -.1843(2) .0327(6) Uani d . 1 . . C C122 .9025(3) .09334(12) -.0894(3) .0465(7) Uani d . 1 . . C H122 .9051 .1184 -.0301 .0627(16) Uiso calc R 1 . . H C123 1.0055(3) .06265(14) -.0801(3) .0612(9) Uani d . 1 . . C H123 1.0769 .0677 -.0158 .0627(16) Uiso calc R 1 . . H C124 1.0025(3) .02494(13) -.1651(3) .0624(10) Uani d . 1 . . C H124 1.0714 .0037 -.1586 .0627(16) Uiso calc R 1 . . H C125 .8976(3) .01847(13) -.2602(3) .0681(10) Uani d . 1 . . C H125 .8952 -.0071 -.3186 .0627(16) Uiso calc R 1 . . H C126 .7953(3) .04969(12) -.2698(3) .0532(8) Uani d . 1 . . C H126 .7246 .0451 -.3351 .0627(16) Uiso calc R 1 . . H C131 .6534(2) .18679(10) -.2936(2) .0330(6) Uani d . 1 . . C C132 .5440(3) .21571(12) -.3436(2) .0489(8) Uani d . 1 . . C H132 .4779 .2055 -.3238 .0627(16) Uiso calc R 1 . . H C133 .5315(3) .25947(12) -.4222(3) .0563(8) Uani d . 1 . . C H133 .4571 .2781 -.4562 .0627(16) Uiso calc R 1 . . H C134 .6293(3) .27534(12) -.4499(3) .0561(8) Uani d . 1 . . C H134 .6214 .3046 -.5031 .0627(16) Uiso calc R 1 . . H C135 .7383(3) .24815(14) -.3992(3) .0649(9) Uani d . 1 . . C H135 .8049 .2596 -.4169 .0627(16) Uiso calc R 1 . . H C136 .7506(3) .20355(12) -.3213(2) .0501(8) Uani d . 1 . . C H136 .8251 .1850 -.2879 .0627(16) Uiso calc R 1 . . H C211 .5462(2) .14533(10) .2080(2) .0337(6) Uani d . 1 . . C C212 .4735(2) .10292(11) .1360(2) .0393(7) Uani d . 1 . . C H212 .4943 .0878 .0762 .0627(16) Uiso calc R 1 . . H C213 .3705(3) .08318(12) .1529(3) .0496(8) Uani d . 1 . . C H213 .3233 .0545 .1054 .0627(16) Uiso calc R 1 . . H C214 .3383(3) .10581(13) .2392(3) .0573(9) Uani d . 1 . . C H214 .2684 .0928 .2495 .0627(16) Uiso calc R 1 . . H C215 .4078(3) .14741(13) .3105(3) .0587(8) Uani d . 1 . . C H215 .3849 .1626 .3689 .0627(16) Uiso calc R 1 . . H C216 .5124(3) .16726(11) .2967(2) .0470(7) Uani d . 1 . . C H216 .5599 .1952 .3465 .0627(16) Uiso calc R 1 . . H C221 .6981(2) .24450(10) .2373(2) .0335(6) Uani d . 1 . . C C222 .8076(2) .26523(11) .3123(2) .0436(7) Uani d . 1 . . C H222 .8749 .2411 .3372 .0627(16) Uiso calc R 1 . . H C223 .8202(3) .32128(12) .3518(3) .0566(9) Uani d . 1 . . C H223 .8956 .3344 .4016 .0627(16) Uiso calc R 1 . . H C224 .7228(3) .35707(12) .3179(3) .0544(8) Uani d . 1 . . C H224 .7311 .3945 .3454 .0627(16) Uiso calc R 1 . . H C225 .6118(3) .33783(12) .2428(3) .0550(8) Uani d . 1 . . C H225 .5447 .3621 .2199 .0627(16) Uiso calc R 1 . . H C226 .6001(3) .28208(11) .2014(2) .0464(7) Uani d . 1 . . C H226 .5254 .2697 .1486 .0627(16) Uiso calc R 1 . . H C231 .8121(2) .13695(10) .2909(2) .0363(6) Uani d . 1 . . C C232 .8135(3) .11636(12) .3959(3) .0539(8) Uani d . 1 . . C H232 .7420 .1159 .4112 .0627(16) Uiso calc R 1 . . H C233 .9202(4) .09639(14) .4786(3) .0769(11) Uani d . 1 . . C H233 .9193 .0815 .5481 .0627(16) Uiso calc R 1 . . H C234 1.0267(3) .09816(14) .4599(3) .0723(11) Uani d . 1 . . C H234 1.0984 .0856 .5172 .0627(16) Uiso calc R 1 . . H C235 1.0282(3) .11832(13) .3573(3) .0621(9) Uani d . 1 . . C H235 1.1011 .1198 .3446 .0627(16) Uiso calc R 1 . . H C236 .9213(3) .13663(11) .2715(3) .0505(8) Uani d . 1 . . C H236 .9223 .1488 .2003 .0627(16) 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 .03425(11) .03080(10) .02831(11) .00194(10) .01265(9) -.00007(9) P1 .0328(4) .0322(3) .0282(4) .0014(3) .0127(3) -.0002(3) P2 .0342(4) .0320(4) .0294(4) -.0005(3) .0114(3) -.0021(3) Cl .0531(4) .0350(4) .0407(4) .0076(3) .0189(4) .0041(3) C1 .062(2) .0344(15) .0427(18) .0010(14) .0219(16) -.0005(13) C111 .0322(15) .0346(14) .0321(16) .0038(11) .0093(13) .0017(12) C112 .0437(17) .0376(15) .0407(17) .0015(13) .0157(15) .0047(13) C113 .0458(19) .0464(17) .058(2) -.0098(15) .0165(17) .0059(16) C114 .049(2) .0521(19) .058(2) -.0162(15) .0004(18) -.0004(16) C115 .069(2) .063(2) .0362(18) -.0165(18) .0066(17) -.0015(16) C116 .0490(19) .0545(18) .0373(18) -.0123(15) .0142(16) -.0012(14) C121 .0361(16) .0303(14) .0336(16) -.0012(12) .0152(14) .0032(12) C122 .0406(18) .0560(18) .0446(19) -.0007(15) .0174(16) -.0011(15) C123 .0349(18) .082(2) .067(2) .0078(17) .0185(18) .020(2) C124 .053(2) .052(2) .100(3) .0231(17) .048(2) .031(2) C125 .072(3) .051(2) .094(3) .0159(18) .046(2) -.0105(19) C126 .0485(19) .0565(19) .053(2) .0079(16) .0167(17) -.0155(16) C131 .0372(16) .0346(14) .0273(15) -.0009(12) .0121(13) -.0023(11) C132 .0507(19) .0491(17) .052(2) .0100(15) .0254(17) .0130(15) C133 .062(2) .0492(18) .058(2) .0158(16) .0219(18) .0144(16) C134 .072(2) .0505(18) .0431(19) -.0063(17) .0179(18) .0159(15) C135 .057(2) .073(2) .070(2) -.0088(19) .030(2) .0218(19) C136 .0420(18) .0576(19) .0492(19) .0010(15) .0149(16) .0125(15) C211 .0330(15) .0366(14) .0298(14) .0004(12) .0096(12) .0010(12) C212 .0375(16) .0416(15) .0391(17) -.0012(13) .0143(14) -.0047(13) C213 .0414(18) .0500(18) .056(2) -.0095(14) .0156(16) -.0028(15) C214 .049(2) .067(2) .066(2) -.0050(17) .0328(19) .0073(18) C215 .069(2) .068(2) .057(2) -.0015(19) .0448(19) -.0013(18) C216 .0544(19) .0526(18) .0389(17) -.0062(15) .0231(16) -.0083(14) C221 .0365(16) .0346(14) .0335(15) .0018(12) .0176(13) -.0008(12) C222 .0334(16) .0392(16) .060(2) -.0028(13) .0187(15) -.0081(14) C223 .053(2) .0437(18) .072(2) -.0144(16) .0226(19) -.0182(16) C224 .067(2) .0341(17) .072(2) -.0034(16) .037(2) -.0111(15) C225 .066(2) .0425(18) .061(2) .0185(16) .0274(19) .0072(15) C226 .0475(18) .0438(17) .0424(18) .0034(14) .0100(15) -.0028(14) C231 .0400(16) .0300(14) .0341(16) -.0022(12) .0080(13) -.0060(11) C232 .051(2) .061(2) .043(2) -.0087(16) .0104(17) .0067(16) C233 .076(3) .086(3) .046(2) -.004(2) -.005(2) .0202(19) C234 .056(2) .068(2) .063(3) .0175(19) -.014(2) -.0028(19) C235 .043(2) .059(2) .076(3) .0128(16) .011(2) -.0176(19) C236 .0462(19) .0553(19) .0475(19) .0106(15) .0141(16) -.0070(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 Pd P1 . 2.3289(7) Yes Pd P2 . 2.3224(7) Yes Pd Cl . 2.4227(6) Yes Pd C1 . 2.054(2) Yes P1 C111 . 1.827(3) Yes P1 C121 . 1.825(3) Yes P1 C131 . 1.835(2) Yes P2 C211 . 1.828(2) Yes P2 C221 . 1.830(2) Yes P2 C231 . 1.815(3) Yes C111 C112 . 1.393(3) ? C111 C116 . 1.392(3) ? C112 C113 . 1.384(4) ? C113 C114 . 1.370(4) ? C114 C115 . 1.383(4) ? C115 C116 . 1.368(4) ? C121 C122 . 1.374(4) ? C121 C126 . 1.377(3) ? C122 C123 . 1.379(4) ? C123 C124 . 1.361(4) ? C124 C125 . 1.368(4) ? C125 C126 . 1.377(4) ? C131 C132 . 1.386(3) ? C131 C136 . 1.370(3) ? C132 C133 . 1.380(4) ? C133 C134 . 1.371(4) ? C134 C135 . 1.363(4) ? C135 C136 . 1.389(4) ? C211 C212 . 1.396(3) ? C211 C216 . 1.394(3) ? C212 C213 . 1.386(3) ? C213 C214 . 1.364(4) ? C214 C215 . 1.365(4) ? C215 C216 . 1.386(4) ? C221 C222 . 1.373(3) ? C221 C226 . 1.388(3) ? C222 C223 . 1.385(3) ? C223 C224 . 1.357(4) ? C224 C225 . 1.374(4) ? C225 C226 . 1.387(4) ? C231 C232 . 1.380(4) ? C231 C236 . 1.395(4) ? C232 C233 . 1.380(4) ? C233 C234 . 1.360(4) ? C234 C235 . 1.359(4) ? C235 C236 . 1.385(4) ?