#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011285.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_2011285 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 945 _journal_page_last 947 _publ_section_title ; trans-Chloro(2-nitrobenzenethiolato-S)bis(triphenylphosphine-P)palladium(II) monoacetone solvate ; loop_ _publ_author_name 'Aupers, John H.' 'Ferguson, George' 'Glidewell, Christopher' 'Low, John N.' 'Wardell, James L.' _chemical_formula_moiety 'C42 H34 Cl N O2 P2 Pd S, C3 H6 O' _chemical_formula_sum 'C45 H40 Cl N O3 P2 Pd S' _chemical_formula_iupac '[Pd Cl (C6 H4 N O2 S) (C18 H15 P)2], C3 H6 O' _chemical_formula_weight 878.63 _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 18.292(7) _cell_length_b 10.969(3) _cell_length_c 21.363(8) _cell_angle_alpha 90.00 _cell_angle_beta 105.0928(17) _cell_angle_gamma 90.00 _cell_volume 4139(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.410 _diffrn_ambient_temperature 150.0(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 .412423(15) -.00059(2) .213104(13) .02071(10) Uani d . 1 . . Pd Cl1 .32845(5) -.15334(8) .22875(5) .0284(2) Uani d . 1 . . Cl S1 .50238(5) .13304(8) .19609(5) .0278(2) Uani d . 1 . . S P1 .46940(5) .00014(8) .32452(4) .0210(2) Uani d . 1 . . P P2 .34622(5) .00591(8) .10405(4) .0199(2) Uani d . 1 . . P O1 .61027(18) .2968(3) .18010(17) .0551(9) Uani d . 1 . . O O2 .5886(2) .4828(3) .14727(19) .0679(11) Uani d . 1 . . O N1 .5707(2) .3889(3) .17161(18) .0429(9) Uani d . 1 . . N C1 .4673(2) .2782(3) .20464(18) .0285(9) Uani d . 1 . . C C2 .3996(2) .2942(4) .22387(19) .0318(9) Uani d . 1 . . C C3 .3684(2) .4059(4) .2299(2) .0409(11) Uani d . 1 . . C C4 .4040(3) .5111(4) .2165(2) .0435(12) Uani d . 1 . . C C5 .4686(3) .5008(4) .1969(2) .0394(11) Uani d . 1 . . C C6 .5002(2) .3880(4) .19153(19) .0318(9) Uani d . 1 . . C C111 .5321(2) .1258(3) .35935(18) .0263(9) Uani d . 1 . . C C112 .6042(2) .1299(4) .34794(19) .0346(10) Uani d . 1 . . C C113 .6536(2) .2236(4) .3721(2) .0410(11) Uani d . 1 . . C C114 .6324(2) .3149(4) .4077(2) .0447(12) Uani d . 1 . . C C115 .5618(3) .3123(4) .4195(2) .0489(13) Uani d . 1 . . C C116 .5117(2) .2175(3) .3955(2) .0357(10) Uani d . 1 . . C C121 .3976(2) .0008(3) .37015(18) .0256(8) Uani d . 1 . . C C122 .4003(2) -.0771(3) .42209(19) .0308(9) Uani d . 1 . . C C123 .3440(2) -.0705(4) .4550(2) .0381(11) Uani d . 1 . . C C124 .2863(2) .0132(4) .4372(2) .0389(11) Uani d . 1 . . C C125 .2834(2) .0907(4) .3855(2) .0404(11) Uani d . 1 . . C C126 .3382(2) .0832(4) .3521(2) .0333(10) Uani d . 1 . . C C131 .5289(2) -.1325(3) .35103(18) .0256(8) Uani d . 1 . . C C132 .5247(2) -.2343(4) .3114(2) .0341(10) Uani d . 1 . . C C133 .5743(2) -.3318(4) .3316(2) .0443(12) Uani d . 1 . . C C134 .6273(2) -.3276(4) .3895(2) .0439(12) Uani d . 1 . . C C135 .6316(3) -.2283(4) .4299(2) .0464(12) Uani d . 1 . . C C136 .5823(2) -.1322(4) .4107(2) .0391(11) Uani d . 1 . . C C211 .2452(2) .0239(3) .09887(18) .0231(8) Uani d . 1 . . C C212 .1911(2) -.0528(4) .0615(2) .0315(9) Uani d . 1 . . C C213 .1155(2) -.0394(4) .0604(2) .0397(11) Uani d . 1 . . C C214 .0928(2) .0497(4) .0965(2) .0376(10) Uani d . 1 . . C C215 .1468(2) .1265(4) .1347(2) .0343(10) Uani d . 1 . . C C216 .2220(2) .1133(3) .13582(19) .0320(9) Uani d . 1 . . C C221 .3684(2) .1270(3) .05327(17) .0234(8) Uani d . 1 . . C C222 .4364(2) .1183(3) .03580(19) .0309(9) Uani d . 1 . . C C223 .4562(2) .2047(4) -.0036(2) .0401(11) Uani d . 1 . . C C224 .4091(3) .3025(4) -.0246(2) .0457(12) Uani d . 1 . . C C225 .3421(3) .3147(4) -.0074(2) .0434(11) Uani d . 1 . . C C226 .3222(2) .2264(3) .0322(2) .0351(10) Uani d . 1 . . C C231 .3535(2) -.1287(3) .05621(18) .0248(8) Uani d . 1 . . C C232 .3819(2) -.2382(3) .08609(19) .0303(9) Uani d . 1 . . C C233 .3859(2) -.3413(3) .0485(2) .0342(10) Uani d . 1 . . C C234 .3618(2) -.3344(4) -.0183(2) .0382(11) Uani d . 1 . . C C235 .3344(2) -.2258(4) -.0480(2) .0357(10) Uani d . 1 . . C C236 .3303(2) -.1239(3) -.01082(19) .0310(9) Uani d . 1 . . C O3 .2651(3) .0434(4) -.1423(2) .0982(15) Uani d . 1 . . O C7 .3458(5) .1230(7) -.2021(4) .146(4) Uani d . 1 . . C C8 .2880(4) .0371(6) -.1895(3) .0751(19) Uani d . 1 . . C C9 .2630(4) -.0568(7) -.2386(3) .106(2) Uani d . 1 . . C H2 .3742 .2236 .2331 .038 Uiso calc R 1 . . H H3 .3228 .4114 .2432 .049 Uiso calc R 1 . . H H4 .3834 .5891 .2210 .052 Uiso calc R 1 . . H H5 .4925 .5723 .1867 .047 Uiso calc R 1 . . H H112 .6191 .0671 .3232 .042 Uiso calc R 1 . . H H113 .7024 .2250 .3642 .049 Uiso calc R 1 . . H H114 .6663 .3799 .4242 .054 Uiso calc R 1 . . H H115 .5473 .3755 .4442 .059 Uiso calc R 1 . . H H116 .4633 .2161 .4041 .043 Uiso calc R 1 . . H H122 .4403 -.1344 .4350 .037 Uiso calc R 1 . . H H123 .3455 -.1243 .4901 .046 Uiso calc R 1 . . H H124 .2485 .0177 .4603 .047 Uiso calc R 1 . . H H125 .2438 .1489 .3732 .048 Uiso calc R 1 . . H H126 .3353 .1353 .3160 .040 Uiso calc R 1 . . H H132 .4882 -.2374 .2707 .041 Uiso calc R 1 . . H H133 .5709 -.4016 .3047 .053 Uiso calc R 1 . . H H134 .6616 -.3936 .4023 .053 Uiso calc R 1 . . H H135 .6682 -.2261 .4706 .056 Uiso calc R 1 . . H H136 .5849 -.0643 .4388 .047 Uiso calc R 1 . . H H212 .2059 -.1151 .0364 .038 Uiso calc R 1 . . H H213 .0788 -.0923 .0343 .048 Uiso calc R 1 . . H H214 .0409 .0585 .0954 .045 Uiso calc R 1 . . H H215 .1318 .1882 .1600 .041 Uiso calc R 1 . . H H216 .2586 .1659 .1622 .038 Uiso calc R 1 . . H H222 .4696 .0520 .0513 .037 Uiso calc R 1 . . H H223 .5021 .1968 -.0162 .048 Uiso calc R 1 . . H H224 .4231 .3624 -.0515 .055 Uiso calc R 1 . . H H225 .3098 .3823 -.0222 .052 Uiso calc R 1 . . H H226 .2764 .2347 .0448 .042 Uiso calc R 1 . . H H232 .3986 -.2428 .1320 .036 Uiso calc R 1 . . H H233 .4052 -.4158 .0689 .041 Uiso calc R 1 . . H H234 .3641 -.4046 -.0438 .046 Uiso calc R 1 . . H H235 .3183 -.2211 -.0940 .043 Uiso calc R 1 . . H H236 .3114 -.0496 -.0316 .037 Uiso calc R 1 . . H H7A .3593 .1827 -.1669 .219 Uiso calc PR .50 . . H H7B .3250 .1653 -.2433 .219 Uiso calc PR .50 . . H H7C .3911 .0772 -.2044 .219 Uiso calc PR .50 . . H H7D .3576 .1008 -.2428 .219 Uiso calc PR .50 . . H H7E .3919 .1182 -.1664 .219 Uiso calc PR .50 . . H H7F .3259 .2063 -.2053 .219 Uiso calc PR .50 . . H H9A .2193 -.0999 -.2306 .159 Uiso calc R 1 . . H H9B .3043 -.1147 -.2367 .159 Uiso calc R 1 . . H H9C .2484 -.0189 -.2816 .159 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 .02289(16) .01881(15) .01983(16) -.00052(12) .00448(11) .00098(12) Cl1 .0317(5) .0254(5) .0278(5) -.0046(4) .0073(4) .0022(4) S1 .0273(5) .0278(5) .0288(6) -.0031(4) .0079(4) -.0001(4) P1 .0225(5) .0201(5) .0197(5) .0007(4) .0042(4) .0006(4) P2 .0203(5) .0198(5) .0195(5) -.0014(4) .0048(4) .0006(4) O1 .052(2) .047(2) .078(3) -.0015(17) .038(2) .0035(18) O2 .081(3) .046(2) .091(3) -.0153(18) .048(2) .0146(19) N1 .050(2) .040(2) .042(2) -.010(2) .020(2) -.0010(18) C1 .031(2) .032(2) .020(2) -.0024(18) .0031(17) -.0002(16) C2 .032(2) .028(2) .035(2) -.0011(18) .0068(19) .0010(18) C3 .037(2) .037(3) .047(3) .003(2) .009(2) -.001(2) C4 .056(3) .026(2) .047(3) .003(2) .012(2) .0005(19) C5 .054(3) .026(2) .037(3) -.006(2) .009(2) .0041(19) C6 .038(2) .029(2) .029(2) -.0065(19) .0096(19) -.0015(17) C111 .032(2) .0209(19) .023(2) -.0022(17) .0008(17) .0038(16) C112 .035(2) .040(2) .027(2) -.006(2) .0056(19) -.0053(19) C113 .034(2) .044(3) .045(3) -.009(2) .009(2) .000(2) C114 .037(3) .028(2) .060(3) -.009(2) -.002(2) .000(2) C115 .047(3) .027(2) .070(4) .003(2) .009(3) -.016(2) C116 .028(2) .031(2) .044(3) .0015(18) .002(2) -.008(2) C121 .028(2) .0252(19) .023(2) -.0044(18) .0067(16) -.0055(17) C122 .037(2) .025(2) .030(2) .0011(18) .0073(19) .0004(17) C123 .048(3) .039(3) .031(3) -.006(2) .018(2) .0029(19) C124 .035(2) .050(3) .037(3) -.006(2) .019(2) -.005(2) C125 .036(2) .046(3) .040(3) .004(2) .011(2) -.001(2) C126 .032(2) .038(2) .029(2) .004(2) .0076(19) .0048(18) C131 .025(2) .026(2) .025(2) .0034(17) .0073(17) .0041(16) C132 .030(2) .037(2) .032(2) .0030(19) .0031(19) -.0026(19) C133 .042(3) .033(2) .054(3) .007(2) .005(2) -.005(2) C134 .035(3) .033(2) .059(3) .009(2) .004(2) .009(2) C135 .048(3) .036(2) .044(3) .006(2) -.008(2) .004(2) C136 .050(3) .031(2) .029(2) .006(2) -.004(2) .0034(19) C211 .0250(19) .023(2) .021(2) .0001(15) .0066(16) .0034(15) C212 .029(2) .030(2) .036(3) .0000(18) .008(2) -.0069(18) C213 .029(2) .044(2) .045(3) -.009(2) .006(2) -.008(2) C214 .028(2) .043(2) .044(3) .000(2) .015(2) .002(2) C215 .036(2) .036(2) .033(2) .0046(19) .014(2) -.0054(19) C216 .032(2) .032(2) .033(2) -.0015(18) .0100(19) -.0059(18) C221 .025(2) .0233(19) .019(2) -.0038(16) .0009(16) .0003(15) C222 .031(2) .030(2) .032(2) .0023(18) .0100(19) .0083(18) C223 .034(2) .042(3) .048(3) .000(2) .019(2) .005(2) C224 .055(3) .034(2) .054(3) -.007(2) .026(3) .014(2) C225 .051(3) .031(2) .051(3) .007(2) .018(2) .013(2) C226 .036(2) .033(2) .039(3) .0032(19) .014(2) .0082(19) C231 .0231(19) .026(2) .026(2) -.0035(16) .0080(17) -.0026(16) C232 .040(2) .025(2) .029(2) -.0039(18) .016(2) .0014(17) C233 .040(2) .025(2) .043(3) -.0013(19) .022(2) .0024(18) C234 .041(3) .034(2) .046(3) -.010(2) .023(2) -.010(2) C235 .037(2) .043(3) .029(2) -.004(2) .010(2) -.0075(19) C236 .032(2) .030(2) .032(2) -.0022(18) .0093(19) -.0025(18) O3 .128(4) .106(3) .079(3) .048(3) .059(3) .028(3) C7 .190(9) .082(5) .216(11) .001(6) .141(8) -.002(6) C8 .097(5) .077(4) .070(4) .044(4) .054(4) .024(3) C9 .088(5) .137(6) .099(6) .025(5) .034(5) -.024(5) 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 S1 . 2.3020(11) y Pd1 P1 . 2.3366(13) y Pd1 P2 . 2.3303(12) y Pd1 Cl1 . 2.3550(11) y S1 C1 . 1.744(4) y P1 C111 . 1.824(4) no P1 C121 . 1.828(4) no P1 C131 . 1.817(4) no P2 C211 . 1.833(4) no P2 C221 . 1.826(4) no P2 C231 . 1.821(4) no O1 N1 . 1.228(4) y O2 N1 . 1.237(4) y N1 C6 . 1.458(5) y C1 C6 . 1.407(5) no C1 C2 . 1.414(5) no C2 C3 . 1.371(5) no C2 H2 . .9500 no C3 C4 . 1.391(6) no C3 H3 . .9500 no C4 C5 . 1.358(6) no C4 H4 . .9500 no C5 C6 . 1.383(5) no C5 H5 . .9500 no C111 C112 . 1.403(5) no C111 C116 . 1.377(5) no C112 C113 . 1.378(5) no C112 H112 . .9500 no C113 C114 . 1.374(6) no C113 H113 . .9500 no C114 C115 . 1.378(6) no C114 H114 . .9500 no C115 C116 . 1.393(5) no C115 H115 . .9500 no C116 H116 . .9500 no C121 C122 . 1.391(5) no C121 C126 . 1.388(5) no C122 C123 . 1.390(5) no C122 H122 . .9500 no C123 C124 . 1.376(6) no C123 H123 . .9500 no C124 C125 . 1.383(6) no C124 H124 . .9500 no C125 C126 . 1.377(6) no C125 H125 . .9500 no C126 H126 . .9500 no C131 C132 . 1.391(5) no C131 C136 . 1.390(5) no C132 C133 . 1.395(5) no C132 H132 . .9500 no C133 C134 . 1.359(6) no C133 H133 . .9500 no C134 C135 . 1.379(6) no C134 H134 . .9500 no C135 C136 . 1.378(5) no C135 H135 . .9500 no C136 H136 . .9500 no C211 C212 . 1.384(5) no C211 C216 . 1.392(5) no C212 C213 . 1.385(5) no C212 H212 . .9500 no C213 C214 . 1.374(6) no C213 H213 . .9500 no C214 C215 . 1.389(5) no C214 H214 . .9500 no C215 C216 . 1.378(5) no C215 H215 . .9500 no C216 H216 . .9500 no C221 C222 . 1.393(5) no C221 C226 . 1.380(5) no C222 C223 . 1.377(5) no C222 H222 . .9500 no C223 C224 . 1.376(6) no C223 H223 . .9500 no C224 C225 . 1.376(6) no C224 H224 . .9500 no C225 C226 . 1.394(5) no C225 H225 . .9500 no C226 H226 . .9500 no C231 C232 . 1.395(5) no C231 C236 . 1.384(5) no C232 C233 . 1.400(5) no C232 H232 . .9500 no C233 C234 . 1.381(6) no C233 H233 . .9500 no C234 C235 . 1.381(6) no C234 H234 . .9500 no C235 C236 . 1.385(5) no C235 H235 . .9500 no C236 H236 . .9500 no O3 C8 . 1.192(6) no C7 C8 . 1.491(9) no C7 H7A . .9800 no C7 H7B . .9800 no C7 H7C . .9800 no C7 H7D . .9800 no C7 H7E . .9800 no C7 H7F . .9800 no C8 C9 . 1.456(9) no C9 H9A . .9800 no C9 H9B . .9800 no C9 H9C . .9800 no