#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010510.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_2010510 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 46 _journal_page_last 47 _publ_section_title ; 7-{Diphenyl[(triphenylphosphine)aurio]phosphine(1+)-P}-8-methyl-7,8- dicarba-nido-undecaborate(1-) dichloromethane hemisolvate ; loop_ _publ_author_name 'Crespo, Olga' "Gimeno, M. Concepci\'on" 'Jones, Peter G.' 'Laguna, Antonio' _chemical_formula_moiety '(C33 H38 Au B9 P2), 0.5(C H2 Cl2)' _chemical_formula_sum 'C33.5 H39 Au B9 Cl P2' _[local]_cod_chemical_formula_sum_orig 'C33.50 H39 Au B9 Cl P2' _chemical_formula_iupac '[Au (C15 H23 B9 P)(C18 H15 P)], 0.5C H2 Cl2' _chemical_formula_weight 833.29 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3770(8) _cell_length_b 12.5180(10) _cell_length_c 15.4837(12) _cell_angle_alpha 69.925(3) _cell_angle_beta 72.338(3) _cell_angle_gamma 66.953(3) _cell_volume 1869.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 143(2) _exptl_crystal_density_diffrn 1.481 _diffrn_ambient_temperature 143(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 Au .294569(7) .514577(6) .275580(5) .02054(2) Uani d . 1 . . Au P1 .15542(4) .70599(4) .28257(3) .01615(8) Uani d . 1 . . P P2 .43217(5) .32997(4) .25232(3) .02091(9) Uani d . 1 . . P C1 .01721(16) .75754(15) .22595(11) .0159(3) Uani d U 1 . . C C2 .04506(17) .74417(16) .12267(12) .0183(3) Uani d U 1 . . C C3 .18218(18) .69612(19) .07072(13) .0256(4) Uani d U 1 . . C H3A .2302 .7509 .0605 .031 Uiso calc R 1 . . H H3B .1795 .6896 .0101 .031 Uiso calc R 1 . . H H3C .2259 .6167 .1078 .031 Uiso calc R 1 . . H C11 .24231(17) .81368(16) .22694(12) .0186(3) Uani d DU 1 . . C C12 .19030(19) .92600(17) .16855(13) .0241(4) Uani d DU 1 . . C H12 .1059 .9486 .1560 .029 Uiso calc R 1 . . H C13 .2624(2) 1.0051(2) .12859(15) .0315(4) Uani d DU 1 . . C H13 .2268 1.0818 .0890 .038 Uiso calc R 1 . . H C14 .3857(2) .9723(2) .14645(15) .0328(5) Uani d DU 1 . . C H14 .4349 1.0261 .1187 .039 Uiso calc R 1 . . H C15 .4373(2) .8614(2) .20451(15) .0315(4) Uani d DU 1 . . C H15 .5215 .8396 .2172 .038 Uiso calc R 1 . . H C16 .36690(18) .78184(18) .24439(13) .0246(4) Uani d DU 1 . . C H16 .4033 .7053 .2838 .030 Uiso calc R 1 . . H C21 .09478(18) .71731(16) .40300(12) .0206(3) Uani d DU 1 . . C C22 .0685(2) .82219(19) .42780(14) .0344(5) Uani d DU 1 . . C H22 .0809 .8916 .3809 .041 Uiso calc R 1 . . H C23 .0243(3) .8256(2) .52109(16) .0495(7) Uani d DU 1 . . C H23 .0063 .8976 .5377 .059 Uiso calc R 1 . . H C24 .0065(3) .7254(2) .58978(16) .0501(7) Uani d DU 1 . . C H24 -.0241 .7285 .6535 .060 Uiso calc R 1 . . H C25 .0331(3) .6207(2) .56590(15) .0456(6) Uani d DU 1 . . C H25 .0206 .5516 .6132 .055 Uiso calc R 1 . . H C26 .0782(2) .61597(18) .47297(14) .0314(4) Uani d DU 1 . . C H26 .0978 .5432 .4570 .038 Uiso calc R 1 . . H C31 .60289(18) .31324(16) .23430(13) .0224(3) Uani d DU 1 . . C C32 .6408(2) .41605(19) .19330(17) .0358(5) Uani d DU 1 . . C H32 .5771 .4926 .1785 .043 Uiso calc R 1 . . H C33 .7712(2) .4063(2) .17417(18) .0395(5) Uani d DU 1 . . C H33 .7965 .4765 .1464 .047 Uiso calc R 1 . . H C34 .8645(2) .2957(2) .19520(17) .0356(5) Uani d DU 1 . . C H34 .9537 .2898 .1819 .043 Uiso calc R 1 . . H C35 .8283(2) .19323(19) .23569(17) .0359(5) Uani d DU 1 . . C H35 .8927 .1170 .2500 .043 Uiso calc R 1 . . H C36 .6976(2) .20148(18) .25549(15) .0298(4) Uani d DU 1 . . C H36 .6730 .1310 .2834 .036 Uiso calc R 1 . . H C41 .39740(18) .20412(17) .34414(13) .0232(4) Uani d DU 1 . . C C42 .4148(2) .09751(18) .32435(14) .0330(5) Uani d DU 1 . . C H42 .4485 .0892 .2620 .040 Uiso calc R 1 . . H C43 .3829(3) .0035(2) .39556(16) .0399(5) Uani d DU 1 . . C H43 .3951 -.0690 .3820 .048 Uiso calc R 1 . . H C44 .3337(2) .0158(2) .48583(16) .0386(5) Uani d DU 1 . . C H44 .3114 -.0483 .5344 .046 Uiso calc R 1 . . H C45 .3163(2) .1208(2) .50647(15) .0409(5) Uani d DU 1 . . C H45 .2832 .1283 .5690 .049 Uiso calc R 1 . . H C46 .3475(2) .2153(2) .43536(14) .0325(4) Uani d DU 1 . . C H46 .3345 .2878 .4493 .039 Uiso calc R 1 . . H C51 .40975(18) .31485(16) .14640(12) .0209(3) Uani d DU 1 . . C C52 .5137(2) .27239(19) .07808(14) .0286(4) Uani d DU 1 . . C H52 .6006 .2503 .0856 .034 Uiso calc R 1 . . H C53 .4899(2) .2623(2) -.00136(15) .0344(5) Uani d DU 1 . . C H53 .5609 .2321 -.0475 .041 Uiso calc R 1 . . H C54 .3642(2) .29575(19) -.01359(14) .0302(4) Uani d DU 1 . . C H54 .3489 .2900 -.0686 .036 Uiso calc R 1 . . H C55 .2601(2) .3379(2) .05440(16) .0346(5) Uani d DU 1 . . C H55 .1734 .3604 .0462 .041 Uiso calc R 1 . . H C56 .2827(2) .3469(2) .13438(15) .0317(4) Uani d DU 1 . . C H56 .2113 .3752 .1811 .038 Uiso calc R 1 . . H B1 -.0574(2) .85634(19) .06323(14) .0218(4) Uani d DU 1 . . B H01 -.030(2) .8906(19) -.0097(11) .027(6) Uiso d D 1 . . H B2 -.1739(2) .94821(19) .14447(15) .0232(4) Uani d DU 1 . . B H02A -.234(2) 1.0398(14) .1249(15) .028(6) Uiso d D 1 . . H H02B -.0736(17) .940(2) .1147(18) .050(8) Uiso d D 1 . . H B3 -.10664(19) .87126(18) .25025(14) .0194(4) Uani d DU 1 . . B H03 -.112(2) .9149(18) .3008(13) .021(5) Uiso d D 1 . . H B4 -.0200(2) .64254(18) .21094(13) .0187(4) Uani d U 1 . . B H4 .0318 .5437 .2329 .022 Uiso calc R 1 . . H B5 -.12371(19) .72534(18) .29432(14) .0191(4) Uani d U 1 . . B H5 -.1416 .6798 .3710 .023 Uiso calc R 1 . . H B6 -.2419(2) .84704(19) .23901(15) .0224(4) Uani d U 1 . . B H6 -.3412 .8831 .2806 .027 Uiso calc R 1 . . H B7 -.2141(2) .8395(2) .11944(15) .0234(4) Uani d U 1 . . B H7 -.2936 .8710 .0793 .028 Uiso calc R 1 . . H B8 -.0780(2) .71029(19) .10608(14) .0220(4) Uani d U 1 . . B H8 -.0679 .6557 .0586 .026 Uiso calc R 1 . . H B9 -.1897(2) .70441(19) .21366(15) .0221(4) Uani d U 1 . . B H9 -.2546 .6476 .2369 .027 Uiso calc R 1 . . H Cl1 .5668(6) .3554(6) .4816(4) .217(2) Uani d PDU .50 A -1 Cl Cl2 .5633(6) .5764(6) .4672(5) .244(3) Uani d PDU .50 A -1 Cl C99 .5917(9) .4761(8) .4187(7) .094(3) Uiso d PDU .50 A -1 C H99A .6841 .4562 .3863 .112 Uiso calc PR .50 A -1 H H99B .5382 .5101 .3698 .112 Uiso calc PR .50 A -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 .02145(4) .01662(3) .02164(4) -.00004(2) -.00705(2) -.00723(2) P1 .01644(19) .01485(19) .01604(19) -.00315(15) -.00430(15) -.00381(15) P2 .0224(2) .0179(2) .0202(2) -.00113(17) -.00508(17) -.00756(17) C1 .0159(7) .0174(7) .0147(7) -.0061(6) -.0025(6) -.0040(6) C2 .0199(8) .0224(8) .0140(7) -.0088(6) -.0028(6) -.0043(6) C3 .0202(8) .0355(10) .0202(8) -.0075(8) -.0003(7) -.0111(8) C11 .0181(8) .0222(8) .0170(8) -.0070(7) -.0032(6) -.0066(6) C12 .0263(9) .0255(9) .0233(9) -.0133(8) -.0084(7) -.0007(7) C13 .0404(12) .0311(10) .0273(10) -.0216(9) -.0100(9) .0021(8) C14 .0366(11) .0443(12) .0292(10) -.0286(10) -.0020(9) -.0090(9) C15 .0220(9) .0477(13) .0333(11) -.0167(9) -.0036(8) -.0156(9) C16 .0196(8) .0296(10) .0258(9) -.0059(7) -.0071(7) -.0086(7) C21 .0246(9) .0205(8) .0163(8) -.0066(7) -.0045(7) -.0043(6) C22 .0565(14) .0236(10) .0221(9) -.0135(10) -.0039(9) -.0072(8) C23 .091(2) .0349(12) .0262(11) -.0234(13) -.0047(12) -.0138(9) C24 .085(2) .0479(14) .0186(10) -.0270(14) -.0012(11) -.0108(10) C25 .0773(19) .0391(13) .0188(10) -.0276(13) -.0037(11) -.0001(9) C26 .0496(13) .0241(10) .0213(9) -.0152(9) -.0069(9) -.0029(7) C31 .0249(9) .0215(8) .0224(8) -.0044(7) -.0075(7) -.0087(7) C32 .0349(11) .0214(9) .0476(13) -.0060(8) -.0125(10) -.0043(9) C33 .0371(12) .0288(11) .0524(14) -.0140(9) -.0099(11) -.0052(10) C34 .0300(11) .0352(11) .0442(13) -.0114(9) -.0096(9) -.0104(10) C35 .0287(10) .0241(10) .0517(14) -.0019(8) -.0136(10) -.0085(9) C36 .0309(10) .0206(9) .0368(11) -.0057(8) -.0110(9) -.0054(8) C41 .0218(9) .0226(9) .0208(8) -.0024(7) -.0035(7) -.0064(7) C42 .0455(13) .0259(10) .0225(9) -.0094(9) .0005(9) -.0089(8) C43 .0540(15) .0285(11) .0337(11) -.0162(10) .0004(10) -.0080(9) C44 .0377(12) .0365(12) .0296(11) -.0125(10) .0023(9) -.0011(9) C45 .0451(13) .0441(13) .0229(10) -.0106(11) .0046(9) -.0099(9) C46 .0364(11) .0326(11) .0259(10) -.0065(9) -.0009(8) -.0141(8) C51 .0234(9) .0187(8) .0190(8) -.0037(7) -.0047(7) -.0060(6) C52 .0254(9) .0372(11) .0243(9) -.0082(8) -.0033(7) -.0126(8) C53 .0346(11) .0484(13) .0231(10) -.0160(10) .0008(8) -.0152(9) C54 .0425(12) .0315(10) .0239(9) -.0174(9) -.0100(8) -.0062(8) C55 .0303(11) .0386(12) .0405(12) -.0075(9) -.0133(9) -.0155(10) C56 .0245(10) .0385(11) .0344(11) -.0053(8) -.0049(8) -.0185(9) B1 .0213(9) .0255(10) .0190(9) -.0095(8) -.0064(7) -.0017(7) B2 .0203(9) .0206(9) .0261(10) -.0055(8) -.0067(8) -.0022(8) B3 .0183(9) .0174(9) .0214(9) -.0050(7) -.0041(7) -.0043(7) B4 .0223(9) .0184(9) .0174(9) -.0081(7) -.0031(7) -.0058(7) B5 .0174(9) .0215(9) .0183(9) -.0082(7) -.0006(7) -.0049(7) B6 .0170(9) .0243(10) .0249(10) -.0067(7) -.0020(7) -.0070(8) B7 .0194(9) .0275(10) .0240(10) -.0088(8) -.0062(8) -.0044(8) B8 .0230(10) .0263(10) .0204(9) -.0123(8) -.0038(7) -.0054(8) B9 .0214(9) .0252(10) .0236(10) -.0117(8) -.0028(7) -.0072(8) Cl1 .246(6) .266(6) .152(4) -.089(5) -.038(4) -.062(4) Cl2 .200(5) .286(7) .318(8) -.084(5) -.058(5) -.153(6) 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 . 2.3060(5) y Au P1 . 2.3159(5) y P1 C11 . 1.8072(18) y P1 C21 . 1.8158(18) y P1 C1 . 1.8197(17) y P2 C41 . 1.808(2) y P2 C31 . 1.8130(19) y P2 C51 . 1.8153(18) y C1 C2 . 1.588(2) y C1 B3 . 1.621(3) ? C1 B5 . 1.743(2) ? C1 B4 . 1.753(2) ? C2 C3 . 1.510(2) y C2 B1 . 1.631(3) ? C2 B4 . 1.722(3) ? C2 B8 . 1.721(3) ? C11 C12 . 1.395(2) ? C11 C16 . 1.399(2) ? C12 C13 . 1.394(3) ? C13 C14 . 1.386(3) ? C14 C15 . 1.380(3) ? C15 C16 . 1.385(3) ? C21 C22 . 1.389(3) ? C21 C26 . 1.392(3) ? C22 C23 . 1.388(3) ? C23 C24 . 1.378(3) ? C24 C25 . 1.379(3) ? C25 C26 . 1.387(3) ? C31 C36 . 1.395(3) ? C31 C32 . 1.397(3) ? C32 C33 . 1.386(3) ? C33 C34 . 1.378(3) ? C34 C35 . 1.383(3) ? C35 C36 . 1.393(3) ? C41 C46 . 1.387(3) ? C41 C42 . 1.397(3) ? C42 C43 . 1.390(3) ? C43 C44 . 1.377(3) ? C44 C45 . 1.383(3) ? C45 C46 . 1.391(3) ? C51 C52 . 1.391(3) ? C51 C56 . 1.393(3) ? C52 C53 . 1.392(3) ? C53 C54 . 1.377(3) ? C54 C55 . 1.387(3) ? C55 C56 . 1.388(3) ? B1 B7 . 1.791(3) ? B1 B8 . 1.802(3) ? B1 B2 . 1.857(3) ? B2 B6 . 1.776(3) ? B2 B7 . 1.780(3) ? B2 B3 . 1.815(3) ? B3 B6 . 1.748(3) ? B3 B5 . 1.784(3) ? B4 B8 . 1.749(3) ? B4 B9 . 1.770(3) ? B4 B5 . 1.781(3) ? B5 B6 . 1.750(3) ? B5 B9 . 1.772(3) ? B6 B9 . 1.790(3) ? B6 B7 . 1.811(3) ? B7 B8 . 1.769(3) ? B7 B9 . 1.803(3) ? B8 B9 . 1.761(3) ? B1 H01 . 1.056(15) y B2 H02A . 1.070(15) y B2 H02B . 1.070(16) y B3 H03 . 1.074(15) y B1 H02B . 1.45(3) y Cl1 C99 . 1.571(9) ? Cl2 C99 . 1.559(8) ? _cod_database_code 2010510