#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006107.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_2006107 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 570 _journal_page_last 572 _publ_section_title ; cis-[7,8-Bis(diphenylphosphino)-7,8-dicarba-nido-undecaborato-P,P']- dichlorogold(III) Chloroform 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 'Jones, Peter G.' 'Villacampa, M. Dolores' 'Crespo, Olga' "Gimeno, M. Concepc\'ion" 'Laguna, Antonio' _chemical_formula_moiety '(C26 H30 Au B9 Cl2 P2) (C H Cl3)' _chemical_formula_sum 'C27 H31 Au B9 Cl5 P2' _chemical_formula_iupac '[Au Cl2 {C2 B9 H10(C12 H10 P)2}] , C H Cl3' _chemical_formula_weight 888.96 _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 11.872(2) _cell_length_b 8.477(2) _cell_length_c 34.557(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.360(6) _cell_angle_gamma 90.00 _cell_volume 3471.7(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.701 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0412 _refine_ls_wR_factor_obs .0624 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 Au .36041(3) .52718(3) .117880(10) .01908(8) Uani d . 1 . Au Cl1 .4201(2) .3579(2) .16831(6) .0317(5) Uani d . 1 . Cl Cl2 .4384(2) .3615(2) .07296(6) .0341(5) Uani d . 1 . Cl P1 .2896(2) .7044(2) .16086(5) .0189(5) Uani d . 1 . P P2 .3122(2) .7048(2) .06954(5) .0195(5) Uani d . 1 . P C11 .2085(6) .6159(9) .1976(2) .022(2) Uani d DU 1 . C C12 .1946(6) .6985(9) .2318(2) .028(2) Uani d DU 1 . C H12 .2291(6) .7988(9) .2357(2) .034 Uiso calc R 1 . H C13 .1310(6) .6351(10) .2600(2) .031(2) Uani d DU 1 . C H13 .1219(6) .6910(10) .2834(2) .038 Uiso calc R 1 . H C14 .0805(6) .4895(10) .2541(2) .039(2) Uani d DU 1 . C H14 .0349(6) .4468(10) .2732(2) .047 Uiso calc R 1 . H C15 .0959(6) .4053(10) .2204(2) .040(2) Uani d DU 1 . C H15 .0643(6) .3029(10) .2170(2) .048 Uiso calc R 1 . H C16 .1576(6) .4711(10) .1919(2) .030(2) Uani d DU 1 . C H16 .1649(6) .4163(10) .1682(2) .036 Uiso calc R 1 . H C21 .4091(6) .7974(9) .1854(2) .025(2) Uani d DU 1 . C C22 .4506(6) .9415(9) .1746(2) .031(2) Uani d DU 1 . C H22 .4101(6) 1.0040(9) .1556(2) .037 Uiso calc R 1 . H C23 .5529(6) .9943(9) .1917(2) .034(2) Uani d DU 1 . C H23 .5833(6) 1.0919(9) .1837(2) .041 Uiso calc R 1 . H C24 .6103(7) .9077(9) .2199(2) .040(2) Uani d DU 1 . C H24 .6799(7) .9452(9) .2314(2) .048 Uiso calc R 1 . H C25 .5671(7) .7671(10) .2315(2) .036(2) Uani d DU 1 . C H25 .6059(7) .7090(10) .2516(2) .043 Uiso calc R 1 . H C26 .4675(6) .7080(9) .2143(2) .029(2) Uani d DU 1 . C H26 .4392(6) .6086(9) .2220(2) .035 Uiso calc R 1 . H C31 .2496(6) .6126(8) .0268(2) .024(2) Uani d DU 1 . C C32 .2632(6) .6792(9) -.0093(2) .033(2) Uani d DU 1 . C H32 .3106(6) .7687(9) -.0116(2) .040 Uiso calc R 1 . H C33 .2086(7) .6161(11) -.0417(2) .050(2) Uani d DU 1 . C H33 .2164(7) .6642(11) -.0662(2) .060 Uiso calc R 1 . H C34 .1427(6) .4840(11) -.0391(2) .041(2) Uani d DU 1 . C H34 .1079(6) .4384(11) -.0619(2) .049 Uiso calc R 1 . H C35 .1267(6) .4171(10) -.0032(2) .039(2) Uani d DU 1 . C H35 .0782(6) .3286(10) -.0012(2) .046 Uiso calc R 1 . H C36 .1806(5) .4787(10) .0290(2) .027(2) Uani d DU 1 . C H36 .1715(5) .4305(10) .0535(2) .032 Uiso calc R 1 . H C41 .4407(6) .7987(9) .0569(2) .023(2) Uani d DU 1 . C C42 .5130(6) .7191(9) .0332(2) .031(2) Uani d DU 1 . C H42 .4905(6) .6215(9) .0216(2) .037 Uiso calc R 1 . H C43 .6171(7) .7820(10) .0265(2) .038(2) Uani d DU 1 . C H43 .6646(7) .7300(10) .0094(2) .046 Uiso calc R 1 . H C44 .6529(7) .9194(9) .0445(2) .037(2) Uani d DU 1 . C H44 .7265(7) .9586(9) .0410(2) .044 Uiso calc R 1 . H C45 .5820(6) .9998(9) .0675(2) .035(2) Uani d DU 1 . C H45 .6056(6) 1.0965(9) .0792(2) .042 Uiso calc R 1 . H C46 .4762(6) .9401(9) .0736(2) .031(2) Uani d DU 1 . C H46 .4273(6) .9965(9) .0894(2) .037 Uiso calc R 1 . H C99 .7043(7) .5115(10) .1662(2) .045(2) Uani d . 1 . C H99 .6342(7) .4960(10) .1805(2) .055 Uiso calc R 1 . H Cl3 .7439(3) .3277(3) .14747(7) .0697(8) Uani d . 1 . Cl Cl4 .6748(2) .6460(3) .12899(8) .0724(9) Uani d . 1 . Cl Cl5 .8108(2) .5798(4) .19919(9) .0859(11) Uani d . 1 . Cl B1 -.0086(8) .9045(11) .0993(3) .032(2) Uani d U 1 . B H1 -.1005(8) .8766(11) .0940(3) .038 Uiso calc R 1 . H B2 .0961(7) .7534(11) .1051(2) .024(2) Uani d U 1 . B H2 .0780(7) .6237(11) .1041(2) .029 Uiso calc R 1 . H B3 .0631(7) .8727(10) .1450(3) .026(2) Uani d U 1 . B H3 .0195(7) .8205(10) .1699(3) .031 Uiso calc R 1 . H B4 .0392(8) 1.0659(11) .1287(3) .035(2) Uani d U 1 . B H4 -.0215(8) 1.1437(11) .1433(3) .042 Uiso calc R 1 . H B5 .0544(8) 1.0700(11) .0776(3) .033(2) Uani d U 1 . B H5 .0055(8) 1.1513(11) .0574(3) .039 Uiso calc R 1 . H B6 .0851(8) .8765(11) .0629(3) .028(2) Uani d U 1 . B H6 .0562(8) .8273(11) .0340(3) .033 Uiso calc R 1 . H C7 .2144(6) .8462(8) .0883(2) .017(2) Uani d U 1 . C C8 .2026(5) .8472(8) .1334(2) .017(2) Uani d U 1 . C B9 .1728(7) 1.0164(11) .1517(2) .023(2) Uani d DU 1 . B H9 .208(4) 1.056(7) .1798(12) .020(18) Uiso d D 1 . H B10 .1582(9) 1.1508(12) .1105(3) .029(2) Uani d DU 1 . B H10A .160(5) 1.280(4) .1076(16) .009(16) Uiso d D 1 . H H10B .235(4) 1.090(8) .103(2) .06(3) Uiso d D 1 . H B11 .1967(7) 1.0223(11) .0690(2) .021(2) Uani d DU 1 . B H11 .246(4) 1.057(7) .0446(13) .025(19) Uiso d D 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 Au .02221(14) .01553(13) .01950(13) .0012(2) .00122(10) -.0006(2) Cl1 .0417(13) .0212(11) .0318(12) .0031(10) -.0019(10) .0066(9) Cl2 .0447(13) .0232(11) .0349(12) .0112(10) .0048(10) -.0096(9) P1 .0235(11) .0159(11) .0175(10) -.0016(9) .0028(9) .0000(9) P2 .0269(12) .0150(11) .0170(10) .0017(9) .0036(9) -.0022(9) C11 .021(4) .020(4) .025(4) .000(3) .008(3) .007(3) C12 .032(5) .032(5) .021(4) .001(4) -.005(3) .005(3) C13 .022(5) .054(5) .018(4) .013(4) .003(3) .006(4) C14 .025(4) .051(6) .042(4) .007(4) .014(4) .019(4) C15 .033(5) .040(5) .048(5) -.014(4) .006(4) .012(4) C16 .027(4) .031(4) .033(4) -.003(4) .010(3) -.001(4) C21 .024(4) .028(4) .022(4) -.004(3) .000(3) -.004(4) C22 .029(4) .025(5) .038(5) -.002(4) -.004(3) -.002(4) C23 .030(4) .020(5) .053(5) -.008(4) .003(4) -.007(4) C24 .029(5) .046(5) .043(5) -.006(4) -.006(4) -.020(4) C25 .042(5) .040(5) .025(5) .007(4) -.007(4) -.015(4) C26 .037(5) .029(5) .020(4) -.001(4) -.002(4) -.005(3) C31 .026(4) .022(4) .025(4) .005(3) .000(4) -.001(3) C32 .040(5) .035(5) .023(4) -.007(4) -.005(4) .001(4) C33 .060(7) .067(7) .022(4) .006(5) -.009(4) -.002(4) C34 .033(5) .058(6) .030(4) .017(4) -.011(4) -.028(5) C35 .021(4) .045(6) .050(5) -.002(4) .000(4) -.022(4) C36 .021(4) .030(4) .028(4) .008(4) .000(3) -.006(4) C41 .021(4) .025(4) .022(4) .004(3) -.002(3) .002(3) C42 .041(5) .019(4) .035(5) .002(4) .014(4) -.001(4) C43 .035(5) .040(5) .042(5) .007(4) .014(4) .001(4) C44 .025(4) .039(5) .048(5) .002(4) .014(4) .008(4) C45 .036(4) .018(5) .050(5) -.004(4) .004(4) .002(4) C46 .030(4) .025(5) .038(5) -.002(4) .011(4) -.003(4) C99 .051(5) .044(6) .042(5) .007(5) .001(4) .007(5) Cl3 .101(2) .060(2) .048(2) .025(2) .009(2) .0016(14) Cl4 .088(2) .065(2) .064(2) .014(2) .004(2) .024(2) Cl5 .058(2) .094(3) .101(2) .012(2) -.029(2) -.014(2) B1 .016(4) .031(5) .049(6) .005(4) -.001(4) -.001(4) B2 .015(5) .026(4) .030(5) -.005(4) .003(4) -.008(4) B3 .021(5) .023(5) .034(5) .007(4) .009(4) -.005(4) B4 .033(5) .038(5) .033(5) .021(4) .009(4) -.003(4) B5 .033(5) .034(5) .031(5) .011(4) .003(4) -.003(4) B6 .024(5) .032(5) .026(4) .011(4) -.008(4) -.003(4) C7 .020(4) .021(4) .009(3) .001(3) -.003(3) .000(3) C8 .011(3) .026(4) .015(3) .000(3) .001(3) .003(3) B9 .038(5) .011(4) .021(4) -.002(4) .008(3) -.003(3) B10 .037(6) .021(4) .030(5) .010(4) .002(4) -.002(3) B11 .029(4) .015(4) .021(4) .006(4) .006(3) .002(4) 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 Au P2 . 2.296(2) y Au P1 . 2.306(2) y Au Cl2 . 2.326(2) y Au Cl1 . 2.335(2) y P1 C21 . 1.793(7) y P1 C11 . 1.801(7) y P1 C8 . 1.821(7) y P2 C31 . 1.794(7) y P2 C41 . 1.797(8) y P2 C7 . 1.815(7) y C11 C16 . 1.377(9) ? C11 C12 . 1.393(9) ? C12 C13 . 1.376(9) ? C13 C14 . 1.382(10) ? C14 C15 . 1.385(10) ? C15 C16 . 1.381(9) ? C21 C22 . 1.377(9) ? C21 C26 . 1.404(9) ? C22 C23 . 1.394(8) ? C23 C24 . 1.370(9) ? C24 C25 . 1.366(10) ? C25 C26 . 1.385(9) ? C31 C32 . 1.387(9) ? C31 C36 . 1.405(9) ? C32 C33 . 1.368(9) ? C33 C34 . 1.372(10) ? C34 C35 . 1.386(10) ? C35 C36 . 1.355(8) ? C41 C46 . 1.385(9) ? C41 C42 . 1.395(9) ? C42 C43 . 1.377(9) ? C43 C44 . 1.375(10) ? C44 C45 . 1.373(9) ? C45 C46 . 1.381(9) ? C99 Cl4 . 1.740(8) ? C99 Cl5 . 1.749(8) ? C99 Cl3 . 1.761(9) ? B1 B6 . 1.744(13) ? B1 B3 . 1.769(12) ? B1 B4 . 1.777(12) ? B1 B5 . 1.777(13) ? B1 B2 . 1.788(12) ? B2 C7 . 1.739(11) ? B2 C8 . 1.745(10) ? B2 B3 . 1.773(12) ? B2 B6 . 1.789(12) ? B3 C8 . 1.740(10) ? B3 B4 . 1.749(12) ? B3 B9 . 1.789(12) ? B4 B10 . 1.736(13) ? B4 B9 . 1.781(12) ? B4 B5 . 1.786(13) ? B5 B6 . 1.761(12) ? B5 B10 . 1.765(13) ? B5 B11 . 1.778(12) ? B6 C7 . 1.741(10) ? B6 B11 . 1.814(13) ? C7 C8 . 1.575(9) y C7 B11 . 1.642(11) y C8 B9 . 1.614(11) y B9 B10 . 1.824(12) y B10 B11 . 1.878(13) y _cod_database_code 2006107