#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007019.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_2007019 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 203 _journal_page_last 205 _publ_section_title ; \m-[7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborato-1\kP,2\kP']- (pentafluorophenyl-1\kC)(triphenylphosphine-2\kP)digold(I) Dichloromethane Solvate ; _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 'Crespo, Olga' "Gimeno, M. Concepci\'on" 'Laguna, Antonio' 'Villacampa, M. Dolores' _chemical_formula_moiety '(C50 H45 Au2 B9 F5 P3) (CH~2~Cl~2~)' _chemical_formula_sum 'C51 H47 Au2 B9 Cl2 F5 P3' _chemical_formula_iupac '[Au2 (C6 F5) (C18 H15 P) (C26 H30 B9 P2)] , C H2 Cl2' _chemical_formula_weight 1409.92 _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 12.360(2) _cell_length_b 17.042(3) _cell_length_c 25.080(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.93(3) _cell_angle_gamma 90.00 _cell_volume 5275.9(16) _cell_formula_units_Z 4 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.775 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0430 _refine_ls_wR_factor_obs .0987 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Au1 .13638(2) .20264(2) .460514(11) .01783(10) Uani d . 1 . Au Au2 .09580(2) .21638(2) .342393(12) .02114(10) Uani d . 1 . Au P1 .2568(2) .30169(12) .48278(8) .0176(4) Uani d . 1 . P P2 .2803(2) .24395(12) .34869(8) .0178(4) Uani d . 1 . P P3 -.0871(2) .21332(13) .31801(8) .0230(5) Uani d . 1 . P B1 .2066(8) .4906(6) .3656(4) .028(2) Uani d . 1 . B H1 .1397(8) .5292(6) .3516(4) .033 Uiso calc R 1 . H B2 .1838(7) .3941(5) .3857(3) .019(2) Uani d . 1 . B H2 .1027(7) .3674(5) .3857(3) .023 Uiso calc R 1 . H B3 .2501(8) .4132(6) .3266(4) .023(2) Uani d . 1 . B H3 .2102(8) .4000(6) .2874(4) .028 Uiso calc R 1 . H B4 .3362(8) .4941(6) .3369(4) .030(2) Uani d . 1 . B H4 .3530(8) .5341(6) .3039(4) .036 Uiso calc R 1 . H B5 .3213(8) .5252(6) .4047(4) .030(2) Uani d . 1 . B H5 .3287(8) .5868(6) .4174(4) .037 Uiso calc R 1 . H B6 .2269(8) .4659(5) .4327(4) .023(2) Uani d . 1 . B H6 .1727(8) .4879(5) .4628(4) .027 Uiso calc R 1 . H B9 .3920(7) .3985(6) .3413(4) .024(2) Uani d D 1 . B H9 .442(6) .378(5) .315(3) .03(2) Uiso d D 1 . H B10 .4392(8) .4752(6) .3871(4) .027(2) Uani d D 1 . B H10 .509(5) .505(4) .386(3) .02(2) Uiso d D 1 . H H10B .451(7) .425(4) .407(3) .03(2) Uiso d D 1 . H B11 .3688(8) .4479(6) .4466(4) .026(2) Uani d D 1 . B H11 .383(7) .457(6) .486(2) .05(3) Uiso d D 1 . H C7 .2905(6) .3737(5) .4318(3) .018(2) Uani d . 1 . C C8 .3048(6) .3455(4) .3712(3) .016(2) Uani d . 1 . C C11 .1966(6) .3578(5) .5345(3) .024(2) Uani d D 1 . C C12 .2595(7) .3973(5) .5743(3) .030(2) Uani d D 1 . C H12 .3347(7) .3960(5) .5740(3) .036 Uiso calc R 1 . H C13 .2099(8) .4380(6) .6135(3) .040(2) Uani d D 1 . C H13 .2520(8) .4634(6) .6400(3) .048 Uiso calc R 1 . H C14 .0993(8) .4416(6) .6140(4) .051(3) Uani d D 1 . C H14 .0666(8) .4700(6) .6404(4) .062 Uiso calc R 1 . H C15 .0373(7) .4037(6) .5756(4) .046(3) Uani d D 1 . C H15 -.0378(7) .4062(6) .5762(4) .055 Uiso calc R 1 . H C16 .0847(7) .3616(6) .5358(4) .039(2) Uani d D 1 . C H16 .0415(7) .3358(6) .5099(4) .047 Uiso calc R 1 . H C21 .3806(6) .2626(4) .5161(3) .016(2) Uani d D 1 . C C22 .4814(6) .2976(5) .5181(3) .027(2) Uani d D 1 . C H22 .4914(6) .3451(5) .5008(3) .032 Uiso calc R 1 . H C23 .5686(6) .2617(5) .5463(3) .032(2) Uani d D 1 . C H23 .6370(6) .2845(5) .5468(3) .038 Uiso calc R 1 . H C24 .5529(7) .1933(5) .5730(3) .034(2) Uani d D 1 . C H24 .6112(7) .1704(5) .5920(3) .041 Uiso calc R 1 . H C25 .4524(7) .1569(5) .5725(3) .029(2) Uani d D 1 . C H25 .4427(7) .1101(5) .5907(3) .035 Uiso calc R 1 . H C26 .3662(6) .1930(5) .5437(3) .024(2) Uani d D 1 . C H26 .2979(6) .1701(5) .5431(3) .028 Uiso calc R 1 . H C31 .3313(6) .2358(5) .2819(3) .025(2) Uani d D 1 . C C32 .2614(7) .2434(5) .2377(3) .032(2) Uani d D 1 . C H32 .1890(7) .2553(5) .2422(3) .039 Uiso calc R 1 . H C33 .2969(9) .2336(6) .1866(4) .048(3) Uani d D 1 . C H33 .2488(9) .2408(6) .1573(4) .058 Uiso calc R 1 . H C34 .4028(8) .2132(6) .1788(4) .048(3) Uani d D 1 . C H34 .4257(8) .2052(6) .1445(4) .058 Uiso calc R 1 . H C35 .4743(8) .2046(6) .2224(4) .043(3) Uani d D 1 . C H35 .5462(8) .1914(6) .2177(4) .052 Uiso calc R 1 . H C36 .4385(7) .2158(5) .2740(3) .028(2) Uani d D 1 . C H36 .4869(7) .2098(5) .3033(3) .034 Uiso calc R 1 . H C41 .3699(6) .1800(4) .3878(3) .017(2) Uani d D 1 . C C42 .4730(6) .2049(5) .4067(3) .025(2) Uani d D 1 . C H42 .4948(6) .2564(5) .4013(3) .030 Uiso calc R 1 . H C43 .5426(6) .1523(5) .4334(3) .029(2) Uani d D 1 . C H43 .6115(6) .1684(5) .4453(3) .035 Uiso calc R 1 . H C44 .5098(7) .0760(5) .4423(3) .034(2) Uani d D 1 . C H44 .5561(7) .0412(5) .4606(3) .041 Uiso calc R 1 . H C45 .4080(7) .0514(5) .4238(3) .032(2) Uani d D 1 . C H45 .3865(7) -.0002(5) .4292(3) .038 Uiso calc R 1 . H C46 .3381(6) .1036(5) .3973(3) .026(2) Uani d D 1 . C H46 .2691(6) .0871(5) .3857(3) .031 Uiso calc R 1 . H C51 -.1640(6) .2805(5) .3558(3) .020(2) Uani d D 1 . C C52 -.1322(7) .2986(5) .4075(3) .033(2) Uani d D 1 . C H52 -.0673(7) .2783(5) .4220(3) .039 Uiso calc R 1 . H C53 -.1941(7) .3462(6) .4389(4) .041(2) Uani d D 1 . C H53 -.1719(7) .3566(6) .4742(4) .050 Uiso calc R 1 . H C54 -.2883(7) .3777(6) .4174(4) .041(2) Uani d D 1 . C H54 -.3304(7) .4094(6) .4383(4) .049 Uiso calc R 1 . H C55 -.3208(7) .3630(6) .3656(4) .043(3) Uani d D 1 . C H55 -.3842(7) .3855(6) .3510(4) .051 Uiso calc R 1 . H C56 -.2591(7) .3146(6) .3346(4) .036(2) Uani d D 1 . C H56 -.2816(7) .3049(6) .2993(4) .043 Uiso calc R 1 . H C61 -.1103(7) .2441(5) .2486(3) .029(2) Uani d D 1 . C C62 -.0720(8) .3173(6) .2341(4) .049(3) Uani d D 1 . C H62 -.0343(8) .3487(6) .2591(4) .059 Uiso calc R 1 . H C63 -.0905(9) .3429(8) .1825(4) .062(3) Uani d D 1 . C H63 -.0660(9) .3922(8) .1728(4) .074 Uiso calc R 1 . H C64 -.1445(9) .2968(7) .1450(4) .056(3) Uani d D 1 . C H64 -.1550(9) .3144(7) .1101(4) .067 Uiso calc R 1 . H C65 -.1829(10) .2247(7) .1592(4) .057(3) Uani d D 1 . C H65 -.2199(10) .1937(7) .1338(4) .069 Uiso calc R 1 . H C66 -.1670(8) .1978(6) .2110(3) .043(3) Uani d D 1 . C H66 -.1939(8) .1491(6) .2206(3) .051 Uiso calc R 1 . H C71 -.1528(6) .1187(5) .3212(3) .024(2) Uani d D 1 . C C72 -.2584(7) .1116(5) .3369(3) .036(2) Uani d D 1 . C H72 -.2951(7) .1554(5) .3487(3) .043 Uiso calc R 1 . H C73 -.3098(8) .0381(5) .3349(4) .040(2) Uani d D 1 . C H73 -.3806(8) .0330(5) .3452(4) .048 Uiso calc R 1 . H C74 -.2548(7) -.0261(6) .3175(4) .042(2) Uani d D 1 . C H74 -.2888(7) -.0748(6) .3162(4) .051 Uiso calc R 1 . H C75 -.1497(8) -.0195(5) .3020(4) .042(3) Uani d D 1 . C H75 -.1132(8) -.0634(5) .2901(4) .050 Uiso calc R 1 . H C76 -.0988(7) .0529(5) .3043(3) .031(2) Uani d D 1 . C H76 -.0276(7) .0574(5) .2944(3) .037 Uiso calc R 1 . H C81 .0136(6) .1201(4) .4574(3) .020(2) Uani d D 1 . C C82 .0123(6) .0483(5) .4327(3) .022(2) Uani d D 1 . C C83 -.0709(6) -.0051(4) .4350(3) .022(2) Uani d D 1 . C C84 -.1610(6) .0152(4) .4620(3) .027(2) Uani d D 1 . C C85 -.1627(6) .0849(5) .4882(3) .023(2) Uani d D 1 . C C86 -.0775(6) .1357(5) .4856(3) .022(2) Uani d D 1 . C F1 -.0849(4) .2044(3) .5131(2) .0321(12) Uani d D 1 . F F2 -.2498(4) .1037(3) .5169(2) .0361(12) Uani d D 1 . F F3 -.2438(4) -.0357(3) .4652(2) .0381(13) Uani d D 1 . F F4 -.0660(4) -.0756(3) .4117(2) .0343(12) Uani d D 1 . F F5 .0985(4) .0256(3) .4041(2) .0314(12) Uani d D 1 . F C91 .3884(13) -.0002(9) .2639(6) .096(5) Uani d . 1 . C H91A .4131(13) -.0014(9) .2278(6) .115 Uiso calc R 1 . H H91B .4265(13) .0419(9) .2828(6) .115 Uiso calc R 1 . H Cl1 .4214(4) -.0879(2) .29474(14) .0869(11) Uani d . 1 . Cl Cl2 .2480(4) .0200(2) .26123(15) .0994(14) Uani d . 1 . Cl 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 Au1 .0149(2) .0146(2) .0238(2) -.00233(13) -.00100(11) -.00018(12) Au2 .0152(2) .0214(2) .0266(2) -.00201(13) -.00166(12) -.00095(13) P1 .0131(10) .0141(10) .0253(10) .0001(8) -.0004(8) -.0018(8) P2 .0146(10) .0150(11) .0238(10) -.0004(9) .0014(8) -.0022(8) P3 .0163(10) .0224(12) .0300(11) -.0009(9) -.0022(8) .0007(9) B1 .026(5) .012(5) .044(6) .005(4) -.005(4) .007(4) B2 .013(4) .012(5) .033(5) .006(4) .003(4) .000(4) B3 .025(5) .018(5) .025(5) .001(4) -.006(4) .008(4) B4 .034(6) .016(5) .041(6) -.001(5) .002(4) .004(4) B5 .036(6) .012(5) .043(6) .001(5) .000(5) -.003(4) B6 .029(5) .005(4) .034(5) .003(4) -.003(4) .001(4) B9 .013(5) .019(5) .039(5) -.003(4) .007(4) -.004(4) B10 .018(5) .019(5) .044(6) -.009(4) .003(4) .002(4) B11 .031(6) .018(5) .030(5) .000(4) -.005(4) -.002(4) C7 .011(4) .016(4) .027(4) .003(3) -.001(3) .001(3) C8 .017(4) .007(4) .024(4) .007(3) -.002(3) .001(3) C11 .020(4) .016(4) .035(5) .002(4) .001(3) -.002(4) C12 .032(5) .023(5) .036(5) .003(4) .005(4) .000(4) C13 .050(6) .040(6) .030(5) .001(5) .002(4) -.006(4) C14 .054(7) .042(7) .059(7) -.001(6) .020(5) -.021(5) C15 .021(5) .055(7) .062(6) .005(5) .011(4) -.018(5) C16 .031(5) .038(6) .048(6) .002(5) .001(4) -.018(5) C21 .012(4) .014(4) .022(4) -.001(3) -.004(3) -.006(3) C22 .027(5) .019(5) .033(4) .001(4) -.007(4) -.001(4) C23 .013(4) .028(5) .055(6) -.005(4) .000(4) -.005(4) C24 .034(5) .034(6) .033(5) .010(4) -.005(4) -.003(4) C25 .029(5) .017(5) .040(5) .002(4) -.009(4) .005(4) C26 .020(4) .021(5) .030(4) .003(4) -.006(3) .001(4) C31 .024(4) .023(5) .030(4) -.008(4) .007(3) -.003(4) C32 .041(6) .025(5) .032(5) -.004(4) .005(4) -.004(4) C33 .068(8) .045(7) .033(5) -.010(6) .007(5) -.001(5) C34 .070(8) .044(7) .032(5) -.004(6) .019(5) -.004(5) C35 .048(6) .039(6) .044(6) -.002(5) .026(5) -.006(5) C36 .035(5) .023(5) .028(4) .000(4) .008(4) -.003(4) C41 .012(4) .015(4) .025(4) .007(3) .002(3) .003(3) C42 .028(5) .021(5) .025(4) .004(4) .005(3) -.001(3) C43 .015(4) .040(6) .033(5) .007(4) -.004(3) -.003(4) C44 .025(5) .034(6) .043(5) .015(4) .010(4) .010(4) C45 .036(5) .019(5) .041(5) .003(4) .014(4) .004(4) C46 .018(4) .023(5) .036(5) -.002(4) .004(3) .003(4) C51 .012(4) .016(4) .031(4) -.003(3) -.002(3) .005(3) C52 .027(5) .032(5) .039(5) .007(4) -.003(4) .003(4) C53 .036(6) .041(6) .047(6) .010(5) .002(4) -.010(5) C54 .036(6) .032(6) .054(6) .014(5) .009(5) -.006(5) C55 .018(5) .046(6) .063(7) .014(5) -.009(4) -.001(5) C56 .026(5) .034(6) .047(5) .004(4) -.006(4) -.002(4) C61 .023(5) .031(5) .033(5) .002(4) .000(4) .005(4) C62 .050(7) .047(7) .051(6) -.022(6) -.005(5) .019(5) C63 .057(7) .073(9) .053(7) -.023(7) -.001(6) .020(6) C64 .065(8) .072(9) .029(5) .008(7) .001(5) .015(5) C65 .071(8) .049(7) .049(7) .020(7) -.022(6) -.009(6) C66 .051(6) .039(6) .037(5) -.002(5) -.015(5) .003(5) C71 .026(5) .017(4) .029(4) -.005(4) -.003(3) .002(3) C72 .034(5) .033(6) .041(5) -.002(5) .012(4) -.005(4) C73 .039(6) .024(5) .058(6) -.012(5) .006(5) -.007(5) C74 .045(6) .032(6) .048(6) -.016(5) -.006(5) -.004(5) C75 .062(7) .025(5) .037(5) .007(5) -.017(5) -.010(4) C76 .024(5) .032(5) .036(5) .004(4) -.008(4) -.001(4) C81 .018(4) .017(4) .025(4) -.003(4) -.006(3) .003(3) C82 .019(4) .025(5) .023(4) .006(4) .002(3) .006(3) C83 .032(5) .008(4) .027(4) -.007(4) -.006(3) .000(3) C84 .025(5) .019(5) .036(5) -.007(4) -.004(4) .007(4) C85 .011(4) .031(5) .029(4) .001(4) .004(3) .008(4) C86 .015(4) .018(4) .032(4) .003(4) -.005(3) .001(4) F1 .035(3) .026(3) .036(3) -.002(2) .006(2) -.006(2) F2 .023(3) .032(3) .054(3) .002(2) .010(2) .001(2) F3 .023(3) .025(3) .067(3) -.014(2) .000(2) .006(3) F4 .037(3) .019(3) .046(3) -.006(2) -.004(2) -.007(2) F5 .024(3) .025(3) .046(3) .000(2) .012(2) -.009(2) C91 .114(13) .085(12) .086(10) -.022(10) -.016(9) .023(9) Cl1 .124(3) .062(2) .074(2) .001(2) .002(2) .009(2) Cl2 .142(4) .077(3) .076(2) .008(3) -.021(2) .004(2) 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 Au1 C81 . 2.068(8) y Au1 P1 . 2.300(2) y Au1 Au2 . 2.9885(8) y Au2 P3 . 2.312(2) y Au2 P2 . 2.326(2) y P1 C11 . 1.803(8) ? P1 C21 . 1.831(7) ? P1 C7 . 1.836(8) y P2 C41 . 1.807(7) ? P2 C31 . 1.826(8) ? P2 C8 . 1.841(8) y P3 C51 . 1.790(8) ? P3 C71 . 1.809(8) ? P3 C61 . 1.826(8) ? B1 B6 . 1.742(13) ? B1 B3 . 1.743(14) ? B1 B2 . 1.747(13) ? B1 B5 . 1.782(14) ? B1 B4 . 1.790(14) ? B2 C7 . 1.745(11) ? B2 B3 . 1.759(12) ? B2 B6 . 1.763(12) ? B2 C8 . 1.763(11) ? B3 C8 . 1.721(11) ? B3 B4 . 1.753(13) ? B3 B9 . 1.791(13) ? B4 B9 . 1.770(14) ? B4 B10 . 1.774(14) ? B4 B5 . 1.799(14) ? B5 B6 . 1.722(14) ? B5 B10 . 1.762(14) ? B5 B11 . 1.768(14) ? B6 C7 . 1.757(11) ? B6 B11 . 1.797(13) ? B9 C8 . 1.619(12) y B9 B10 . 1.817(13) y B10 B11 . 1.824(14) y B11 C7 . 1.623(12) y C7 C8 . 1.611(10) y C11 C16 . 1.386(11) ? C11 C12 . 1.404(10) ? C12 C13 . 1.373(11) ? C13 C14 . 1.369(12) ? C14 C15 . 1.362(12) ? C15 C16 . 1.385(12) ? C21 C22 . 1.381(10) ? C21 C26 . 1.389(10) ? C22 C23 . 1.398(11) ? C23 C24 . 1.363(11) ? C24 C25 . 1.388(11) ? C25 C26 . 1.398(10) ? C31 C32 . 1.377(11) ? C31 C36 . 1.391(11) ? C32 C33 . 1.384(11) ? C33 C34 . 1.377(13) ? C34 C35 . 1.379(13) ? C35 C36 . 1.400(11) ? C41 C46 . 1.383(10) ? C41 C42 . 1.402(10) ? C42 C43 . 1.390(11) ? C43 C44 . 1.384(12) ? C44 C45 . 1.382(11) ? C45 C46 . 1.386(11) ? C51 C52 . 1.372(11) ? C51 C56 . 1.392(11) ? C52 C53 . 1.387(11) ? C53 C54 . 1.367(12) ? C54 C55 . 1.364(12) ? C55 C56 . 1.387(12) ? C61 C62 . 1.389(12) ? C61 C66 . 1.392(11) ? C62 C63 . 1.374(12) ? C63 C64 . 1.372(13) ? C64 C65 . 1.370(14) ? C65 C66 . 1.382(12) ? C71 C76 . 1.383(11) ? C71 C72 . 1.387(11) ? C72 C73 . 1.404(12) ? C73 C74 . 1.371(12) ? C74 C75 . 1.379(12) ? C75 C76 . 1.386(12) ? C81 C82 . 1.371(10) ? C81 C86 . 1.385(10) ? C82 F5 . 1.370(8) ? C82 C83 . 1.377(10) ? C83 F4 . 1.339(8) ? C83 C84 . 1.376(10) ? C84 F3 . 1.347(9) ? C84 C85 . 1.359(10) ? C85 F2 . 1.364(8) ? C85 C86 . 1.368(10) ? C86 F1 . 1.364(9) ? C91 Cl1 . 1.722(15) ? C91 Cl2 . 1.77(2) ? _cod_database_code 2007019