#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006991.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_2006991 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 212 _journal_page_last 214 _publ_section_title ; (9,10-Dioxo-9,10-dihydro-1-anthrylaminato-N)(triphenylphosphine-P)gold ; loop_ _publ_author_name 'Churakov, Andrei V.' "Kuz'mina, Lyudmila G." 'Howard, Judith A. K.' _chemical_formula_moiety 'C32 H23 Au N O2 P' _chemical_formula_sum 'C32 H23 Au1 N1 O2 P1' _chemical_formula_iupac '[Au (C14 H8 N O2) (C18 H15 P)]' _chemical_formula_weight 681.45 _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 8.8328(2) _cell_length_b 9.4173(2) _cell_length_c 16.1617(3) _cell_angle_alpha 96.9410(10) _cell_angle_beta 98.1590(10) _cell_angle_gamma 101.3960(10) _cell_volume 1289.06(5) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _exptl_crystal_density_diffrn 1.756 _diffrn_ambient_temperature 150(2) _refine_ls_R_factor_obs .025 _refine_ls_wR_factor_obs .055 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 .25126(2) .160528(15) -.270457(9) .02208(5) Uani d . 1 . Au P .36200(10) .30806(9) -.35447(5) .0188(2) Uani d . 1 . P N .1486(4) .0229(3) -.1980(2) .0245(6) Uani d . 1 . N O1 -.0771(3) -.2101(3) -.1899(2) .0358(7) Uani d . 1 . O O2 .1516(4) -.1959(4) .1400(2) .0487(8) Uani d . 1 . O C1 .1961(4) .0153(4) -.1167(2) .0215(7) Uani d . 1 . C C2 .3341(4) .1157(4) -.0704(3) .0296(8) Uani d . 1 . C C3 .3849(5) .1158(5) .0135(3) .0363(9) Uani d . 1 . C C4 .3046(5) .0147(5) .0579(3) .0335(9) Uani d . 1 . C C5 -.1254(6) -.4036(5) .0673(3) .0406(10) Uani d . 1 . C C6 -.2596(6) -.5037(5) .0281(3) .0476(12) Uani d . 1 . C C7 -.3156(6) -.5071(5) -.0570(4) .0475(12) Uani d . 1 . C C8 -.2386(5) -.4085(5) -.1032(3) .0359(9) Uani d . 1 . C C9 -.0223(4) -.1996(4) -.1134(2) .0254(7) Uani d . 1 . C C10 .0974(5) -.1951(5) .0658(2) .0309(8) Uani d . 1 . C C11 .1164(4) -.0910(4) -.0714(2) .0211(7) Uani d . 1 . C C12 .1742(4) -.0873(4) .0160(2) .0247(7) Uani d . 1 . C C13 -.0463(5) -.3034(4) .0225(2) .0294(8) Uani d . 1 . C C14 -.1031(4) -.3059(4) -.0634(2) .0269(8) Uani d . 1 . C C21 .4011(4) .5010(4) -.3111(2) .0215(7) Uani d . 1 . C C22 .5290(4) .6025(4) -.3256(2) .0273(8) Uani d . 1 . C C23 .5473(5) .7503(5) -.2970(3) .0355(9) Uani d . 1 . C C24 .4368(5) .8001(5) -.2544(3) .0357(9) Uani d . 1 . C C25 .3104(5) .6991(5) -.2392(3) .0361(9) Uani d . 1 . C C26 .2930(5) .5513(4) -.2664(2) .0282(8) Uani d . 1 . C C31 .2368(4) .2918(4) -.4567(2) .0207(7) Uani d . 1 . C C32 .1801(4) .1525(4) -.5042(2) .0254(7) Uani d . 1 . C C33 .0837(5) .1352(4) -.5821(3) .0311(8) Uani d . 1 . C C34 .0439(5) .2567(4) -.6132(2) .0291(8) Uani d . 1 . C C35 .1011(5) .3953(4) -.5660(2) .0292(8) Uani d . 1 . C C36 .1972(4) .4127(4) -.4882(2) .0252(7) Uani d . 1 . C C41 .5456(4) .2695(4) -.3798(2) .0216(7) Uani d . 1 . C C42 .5734(4) .2517(4) -.4627(2) .0240(7) Uani d . 1 . C C43 .7154(5) .2222(4) -.4797(3) .0276(8) Uani d . 1 . C C44 .8306(4) .2137(4) -.4133(3) .0286(8) Uani d . 1 . C C45 .8035(4) .2300(4) -.3309(3) .0302(8) Uani d . 1 . C C46 .6611(5) .2565(4) -.3138(2) .0285(8) Uani d . 1 . C H1 .054(5) -.035(5) -.216(3) .033(12) Uiso d . 1 . H H2 .386(5) .179(4) -.102(3) .020(10) Uiso d . 1 . H H3 .468(6) .183(6) .042(3) .045(14) Uiso d . 1 . H H4 .340(6) .020(5) .117(3) .041(13) Uiso d . 1 . H H5 -.076(5) -.396(5) .126(3) .036(12) Uiso d . 1 . H H6 -.314(5) -.583(5) .061(3) .041(13) Uiso d . 1 . H H7 -.402(7) -.568(6) -.086(4) .058(16) Uiso d . 1 . H H8 -.275(6) -.411(6) -.164(3) .049(14) Uiso d . 1 . H H22 .601(5) .568(4) -.356(3) .024(10) Uiso d . 1 . H H23 .632(6) .813(6) -.300(3) .053(15) Uiso d . 1 . H H24 .444(5) .901(5) -.236(3) .036(12) Uiso d . 1 . H H25 .228(6) .728(5) -.205(3) .046(14) Uiso d . 1 . H H26 .209(5) .484(4) -.260(3) .021(10) Uiso d . 1 . H H32 .212(5) .074(5) -.485(3) .023(10) Uiso d . 1 . H H33 .046(5) .043(5) -.615(3) .037(12) Uiso d . 1 . H H34 -.014(5) .244(5) -.667(3) .032(11) Uiso d . 1 . H H35 .081(6) .477(6) -.587(3) .051(15) Uiso d . 1 . H H36 .231(5) .503(5) -.458(3) .025(10) Uiso d . 1 . H H42 .497(5) .258(4) -.509(3) .025(10) Uiso d . 1 . H H43 .735(5) .204(5) -.536(3) .037(12) Uiso d . 1 . H H44 .932(5) .203(5) -.426(3) .030(11) Uiso d . 1 . H H45 .879(5) .223(5) -.287(3) .026(11) Uiso d . 1 . H H46 .643(6) .275(6) -.258(4) .058(16) Uiso 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 .02315(8) .02323(8) .02261(8) .00556(5) .00866(5) .00793(5) P .0187(4) .0208(4) .0190(4) .0054(3) .0061(3) .0054(3) N .027(2) .023(2) .0228(15) .0012(13) .0080(12) .0063(12) O1 .038(2) .043(2) .0193(13) -.0070(13) .0023(11) .0053(11) O2 .053(2) .068(2) .0240(15) .005(2) .0039(13) .0185(15) C1 .024(2) .019(2) .023(2) .0069(13) .0064(13) .0053(13) C2 .025(2) .026(2) .036(2) -.0004(15) .006(2) .006(2) C3 .030(2) .035(2) .036(2) -.004(2) -.001(2) .001(2) C4 .034(2) .039(2) .025(2) .008(2) .000(2) .002(2) C5 .051(3) .040(2) .040(2) .014(2) .020(2) .020(2) C6 .054(3) .039(3) .056(3) .007(2) .025(2) .021(2) C7 .041(3) .035(2) .060(3) -.010(2) .015(2) .006(2) C8 .035(2) .031(2) .039(2) -.002(2) .009(2) .005(2) C9 .027(2) .028(2) .023(2) .0054(14) .0095(14) .0064(14) C10 .034(2) .039(2) .024(2) .012(2) .009(2) .008(2) C11 .023(2) .024(2) .019(2) .0088(13) .0061(13) .0020(13) C12 .026(2) .027(2) .023(2) .0093(14) .0054(14) .0044(14) C13 .034(2) .031(2) .028(2) .010(2) .013(2) .011(2) C14 .030(2) .024(2) .027(2) .0054(15) .0095(15) .0056(14) C21 .023(2) .023(2) .018(2) .0065(13) .0026(13) .0017(13) C22 .025(2) .027(2) .029(2) .0071(15) .0047(15) .0023(15) C23 .033(2) .026(2) .040(2) -.001(2) -.003(2) .000(2) C24 .041(2) .027(2) .033(2) .011(2) -.012(2) -.004(2) C25 .043(2) .037(2) .030(2) .020(2) .002(2) -.003(2) C26 .029(2) .033(2) .025(2) .012(2) .0066(15) .0026(15) C31 .021(2) .020(2) .022(2) .0046(13) .0053(13) .0044(13) C32 .026(2) .021(2) .030(2) .0077(14) .0016(14) .0043(14) C33 .037(2) .024(2) .030(2) .006(2) .002(2) -.002(2) C34 .031(2) .038(2) .019(2) .013(2) .0017(14) .0022(15) C35 .035(2) .026(2) .028(2) .010(2) .003(2) .0073(15) C36 .028(2) .022(2) .024(2) .0040(14) .0019(14) .0019(14) C41 .023(2) .021(2) .023(2) .0068(13) .0064(13) .0052(13) C42 .026(2) .027(2) .021(2) .0064(14) .0057(14) .0066(14) C43 .032(2) .025(2) .029(2) .0070(15) .014(2) .0058(15) C44 .024(2) .025(2) .041(2) .0099(15) .014(2) .007(2) C45 .024(2) .034(2) .034(2) .012(2) .001(2) .008(2) C46 .031(2) .035(2) .024(2) .012(2) .0074(15) .009(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 Au N . 2.019(3) yes Au P . 2.2420(8) yes P C21 . 1.813(4) no P C41 . 1.821(4) no P C31 . 1.825(3) no N C1 . 1.336(4) yes N H1 . .89(5) yes O1 C9 . 1.247(4) yes O2 C10 . 1.229(5) yes C1 C2 . 1.433(5) yes C1 C11 . 1.442(5) yes C2 C3 . 1.365(6) yes C2 H2 . .93(4) no C3 C4 . 1.403(6) yes C3 H3 . .90(5) no C4 C12 . 1.375(5) yes C4 H4 . .96(5) no C5 C6 . 1.377(7) no C5 C13 . 1.396(5) no C5 H5 . .98(5) no C6 C7 . 1.388(7) no C6 H6 . 1.05(5) no C7 C8 . 1.394(6) no C7 H7 . .89(6) no C8 C14 . 1.398(5) no C8 H8 . .98(5) no C9 C11 . 1.453(5) yes C9 C14 . 1.496(5) yes C10 C13 . 1.485(6) yes C10 C12 . 1.489(5) yes C11 C12 . 1.426(5) yes C13 C14 . 1.404(5) yes C21 C22 . 1.395(5) no C21 C26 . 1.396(5) no C22 C23 . 1.383(6) no C22 H22 . .94(4) no C23 C24 . 1.393(6) no C23 H23 . .86(5) no C24 C25 . 1.388(7) no C24 H24 . .95(5) no C25 C26 . 1.379(6) no C25 H25 . 1.03(5) no C26 H26 . .90(4) no C31 C36 . 1.388(5) no C31 C32 . 1.396(5) no C32 C33 . 1.388(5) no C32 H32 . .92(4) no C33 C34 . 1.390(5) no C33 H33 . .94(5) no C34 C35 . 1.389(5) no C34 H34 . .92(4) no C35 C36 . 1.386(5) no C35 H35 . .92(5) no C36 H36 . .90(4) no C41 C42 . 1.393(5) no C41 C46 . 1.402(5) no C42 C43 . 1.394(5) no C42 H42 . .95(4) no C43 C44 . 1.391(6) no C43 H43 . .95(5) no C44 C45 . 1.382(6) no C44 H44 . .97(4) no C45 C46 . 1.389(5) no C45 H45 . .92(4) no C46 H46 . .95(6) no