#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011242.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_2011242 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e331 _journal_page_last e332 _publ_section_title ; (4,6-Dimercapto-1,3,5-triazine-2-thiolato-S^2^)tris(triphenylphosphine- P)gold(I) dimethylformamide solvate ; loop_ _publ_author_name 'Zhao, Yingjun' 'Su, Weiping' 'Cao, Rong' 'Hong, Maochun' _chemical_name_common 'C60 H54 Au N4 O P3 S3' _chemical_formula_moiety 'C57 H47 Au N3 P3 S3, C3 H7 N O' _chemical_formula_sum 'C60 H54 Au N4 O P3 S3' _chemical_formula_iupac '[Au (C3 H2 N3 S3) (C18 H15 P)3], C3 H7 N O' _chemical_formula_weight 1233.13 _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 13.7053(12) _cell_length_b 13.9751(12) _cell_length_c 14.4614(12) _cell_angle_alpha 80.665(2) _cell_angle_beta 87.283(2) _cell_angle_gamma 87.942(2) _cell_volume 2729.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.501 _diffrn_ambient_temperature 293(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 Au1 .758349(14) .720592(14) .700791(13) .03737(7) Uani d . 1 . . Au S1 .69257(16) .65994(12) .89500(11) .0708(5) Uani d . 1 . . S S2 .43406(14) .88052(15) 1.04915(14) .0764(5) Uani d . 1 . . S S3 .80338(14) .89662(16) 1.12055(13) .0766(5) Uani d . 1 . . S P1 .65311(9) .62529(9) .62642(9) .0361(3) Uani d . 1 . . P P2 .73501(9) .89428(9) .67594(8) .0334(3) Uani d . 1 . . P P3 .92369(9) .66468(9) .73056(9) .0352(3) Uani d . 1 . . P N1 .6261(4) .8818(4) 1.0681(3) .0597(13) Uani d . 1 . . N N2 .7437(4) .7805(4) 1.0084(3) .0569(12) Uani d . 1 . . N N3 .5755(4) .7722(4) .9805(3) .0580(13) Uani d . 1 . . N C1 .6713(5) .7450(4) .9658(4) .0550(15) Uani d . 1 . . C C2 .5490(5) .8435(4) 1.0326(4) .0560(15) Uani d . 1 . . C C3 .7217(4) .8489(4) 1.0615(4) .0522(14) Uani d . 1 . . C C11 .6892(4) .6345(3) .5013(3) .0375(11) Uani d . 1 . . C C12 .7881(4) .6298(4) .4751(4) .0491(13) Uani d . 1 . . C H12A .8339 .6190 .5214 .059 Uiso calc R 1 . . H C13 .8197(5) .6409(5) .3823(4) .0610(17) Uani d . 1 . . C H13A .8859 .6350 .3663 .073 Uiso calc R 1 . . H C14 .7522(5) .6609(5) .3132(4) .0658(18) Uani d . 1 . . C H14A .7731 .6711 .2503 .079 Uiso calc R 1 . . H C15 .6546(5) .6655(5) .3375(4) .0663(18) Uani d . 1 . . C H15A .6092 .6771 .2909 .080 Uiso calc R 1 . . H C16 .6229(4) .6531(4) .4305(4) .0510(13) Uani d . 1 . . C H16A .5564 .6573 .4460 .061 Uiso calc R 1 . . H C21 .6509(4) .4947(4) .6687(4) .0419(12) Uani d . 1 . . C C22 .6519(4) .4277(4) .6084(4) .0460(12) Uani d . 1 . . C H22A .6567 .4483 .5439 .055 Uiso calc R 1 . . H C23 .6458(5) .3301(4) .6435(5) .0628(16) Uani d . 1 . . C H23A .6474 .2853 .6024 .075 Uiso calc R 1 . . H C24 .6373(5) .2987(5) .7375(5) .0680(18) Uani d . 1 . . C H24A .6338 .2327 .7605 .082 Uiso calc R 1 . . H C25 .6339(6) .3641(5) .7978(5) .086(2) Uani d . 1 . . C H25A .6261 .3430 .8620 .103 Uiso calc R 1 . . H C26 .6422(6) .4622(5) .7635(4) .072(2) Uani d . 1 . . C H26A .6420 .5065 .8052 .087 Uiso calc R 1 . . H C31 .5237(4) .6600(4) .6241(3) .0417(12) Uani d . 1 . . C C32 .4497(4) .5923(5) .6408(4) .0566(15) Uani d . 1 . . C H32A .4659 .5266 .6564 .068 Uiso calc R 1 . . H C33 .3526(4) .6222(6) .6344(5) .0683(18) Uani d . 1 . . C H33A .3040 .5764 .6455 .082 Uiso calc R 1 . . H C34 .3272(5) .7192(6) .6116(5) .072(2) Uani d . 1 . . C H34A .2617 .7390 .6086 .087 Uiso calc R 1 . . H C35 .3998(5) .7870(5) .5933(5) .0671(17) Uani d . 1 . . C H35A .3833 .8525 .5774 .081 Uiso calc R 1 . . H C36 .4972(4) .7569(4) .5989(4) .0558(15) Uani d . 1 . . C H36A .5456 .8027 .5854 .067 Uiso calc R 1 . . H C41 .8048(3) .9667(3) .7433(3) .0366(10) Uani d . 1 . . C C42 .7607(4) 1.0058(5) .8166(4) .0588(16) Uani d . 1 . . C H42A .6947 .9959 .8319 .071 Uiso calc R 1 . . H C43 .8135(5) 1.0596(6) .8678(5) .073(2) Uani d . 1 . . C H43A .7832 1.0847 .9180 .087 Uiso calc R 1 . . H C44 .9107(5) 1.0763(5) .8450(4) .0630(17) Uani d . 1 . . C H44A .9457 1.1138 .8787 .076 Uiso calc R 1 . . H C45 .9555(4) 1.0377(4) .7725(4) .0532(14) Uani d . 1 . . C H45A 1.0212 1.0486 .7570 .064 Uiso calc R 1 . . H C46 .9034(4) .9825(4) .7223(4) .0482(13) Uani d . 1 . . C H46A .9347 .9555 .6737 .058 Uiso calc R 1 . . H C51 .6107(4) .9380(4) .6948(3) .0402(11) Uani d . 1 . . C C52 .5489(4) .8843(5) .7582(4) .0539(14) Uani d . 1 . . C H52A .5698 .8236 .7882 .065 Uiso calc R 1 . . H C53 .4551(5) .9191(6) .7787(4) .070(2) Uani d . 1 . . C H53A .4147 .8824 .8233 .085 Uiso calc R 1 . . H C54 .4227(5) 1.0061(7) .7339(5) .079(2) Uani d . 1 . . C H54A .3597 1.0284 .7472 .095 Uiso calc R 1 . . H C55 .4817(6) 1.0614(7) .6692(6) .089(2) Uani d . 1 . . C H55A .4583 1.1206 .6380 .107 Uiso calc R 1 . . H C56 .5770(5) 1.0295(5) .6498(5) .0681(18) Uani d . 1 . . C H56A .6180 1.0683 .6075 .082 Uiso calc R 1 . . H C61 .7681(3) .9426(3) .5538(3) .0351(10) Uani d . 1 . . C C62 .8048(4) 1.0347(4) .5242(4) .0472(13) Uani d . 1 . . C H62A .8123 1.0764 .5672 .057 Uiso calc R 1 . . H C63 .8304(4) 1.0643(4) .4285(4) .0529(14) Uani d . 1 . . C H63A .8555 1.1256 .4087 .063 Uiso calc R 1 . . H C64 .8190(4) 1.0045(5) .3655(4) .0542(14) Uani d . 1 . . C H64A .8362 1.0251 .3026 .065 Uiso calc R 1 . . H C65 .7824(4) .9144(4) .3929(4) .0551(15) Uani d . 1 . . C H65A .7745 .8738 .3490 .066 Uiso calc R 1 . . H C66 .7570(4) .8837(4) .4869(4) .0473(13) Uani d . 1 . . C H66A .7320 .8223 .5052 .057 Uiso calc R 1 . . H C71 .9475(4) .5397(4) .7855(3) .0396(11) Uani d . 1 . . C C72 .9010(6) .4657(5) .7572(5) .082(2) Uani d . 1 . . C H72A .8540 .4797 .7122 .099 Uiso calc R 1 . . H C73 .9223(7) .3698(5) .7941(6) .098(3) Uani d . 1 . . C H73A .8907 .3205 .7725 .118 Uiso calc R 1 . . H C74 .9888(6) .3471(5) .8614(5) .080(2) Uani d . 1 . . C H74A 1.0033 .2826 .8856 .095 Uiso calc R 1 . . H C75 1.0331(6) .4189(6) .8925(6) .092(3) Uani d . 1 . . C H75A 1.0789 .4041 .9386 .111 Uiso calc R 1 . . H C76 1.0114(5) .5154(5) .8565(5) .078(2) Uani d . 1 . . C H76A 1.0406 .5644 .8810 .093 Uiso calc R 1 . . H C81 .9945(4) .7358(3) .7982(3) .0376(11) Uani d . 1 . . C C82 .9465(4) .7756(4) .8713(4) .0502(13) Uani d . 1 . . C H82A .8801 .7659 .8843 .060 Uiso calc R 1 . . H C83 .9967(5) .8286(5) .9235(4) .0650(17) Uani d . 1 . . C H83A .9646 .8554 .9718 .078 Uiso calc R 1 . . H C84 1.0931(6) .8422(5) .9050(5) .070(2) Uani d . 1 . . C H84A 1.1267 .8785 .9410 .084 Uiso calc R 1 . . H C85 1.1427(5) .8038(5) .8347(5) .0683(19) Uani d . 1 . . C H85A 1.2092 .8137 .8233 .082 Uiso calc R 1 . . H C86 1.0925(4) .7499(4) .7805(4) .0523(14) Uani d . 1 . . C H86A 1.1254 .7234 .7324 .063 Uiso calc R 1 . . H C91 .9932(3) .6753(4) .6186(3) .0360(11) Uani d . 1 . . C C92 .9778(4) .7586(4) .5543(4) .0474(13) Uani d . 1 . . C H92A .9339 .8064 .5697 .057 Uiso calc R 1 . . H C93 1.0268(4) .7721(5) .4670(4) .0569(15) Uani d . 1 . . C H93A 1.0149 .8281 .4243 .068 Uiso calc R 1 . . H C94 1.1068(5) .6213(6) .5073(5) .084(2) Uani d . 1 . . C H94A 1.1502 .5736 .4911 .100 Uiso calc R 1 . . H C95 1.0918(5) .7038(6) .4442(5) .071(2) Uani d . 1 . . C H95A 1.1258 .7129 .3864 .086 Uiso calc R 1 . . H C96 1.0593(5) .6069(5) .5942(4) .0651(17) Uani d . 1 . . C H96A 1.0721 .5507 .6364 .078 Uiso calc R 1 . . H O1 .5867(7) .3182(8) 1.0733(7) .177(4) Uiso d . 1 . . O N5 .6814(7) .4348(6) 1.0853(6) .115(3) Uiso d . 1 . . N C4 .5937(14) .4033(14) 1.0957(12) .218(7) Uiso d . 1 . . C H4A .5408 .4383 1.1171 .262 Uiso calc R 1 . . H C5 .6828(11) .5166(12) 1.1291(11) .209(7) Uiso d . 1 . . C H5A .6238 .5207 1.1668 .313 Uiso calc R 1 . . H H5B .6876 .5737 1.0824 .313 Uiso calc R 1 . . H H5C .7380 .5117 1.1682 .313 Uiso calc R 1 . . H C6 .7652(8) .4136(9) 1.0233(8) .150(4) Uiso d . 1 . . C H6A .7521 .3576 .9956 .225 Uiso calc R 1 . . H H6B .8228 .4010 1.0591 .225 Uiso calc R 1 . . H H6C .7753 .4683 .9746 .225 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 Au1 .03814(11) .03568(11) .03867(11) -.00120(7) -.00544(7) -.00597(8) S1 .1250(16) .0460(9) .0424(8) -.0118(9) .0154(9) -.0130(7) S2 .0638(11) .0846(13) .0790(12) -.0058(9) .0142(9) -.0120(10) S3 .0707(11) .0997(15) .0691(11) -.0110(10) -.0039(9) -.0406(11) P1 .0377(7) .0351(7) .0371(7) -.0027(5) -.0045(5) -.0093(6) P2 .0350(6) .0327(6) .0333(6) .0003(5) -.0033(5) -.0077(5) P3 .0357(6) .0354(7) .0346(6) .0003(5) -.0047(5) -.0056(5) N1 .068(3) .056(3) .060(3) -.003(3) -.004(3) -.024(3) N2 .069(3) .055(3) .049(3) -.004(2) .009(2) -.017(2) N3 .079(4) .052(3) .044(3) -.012(3) .002(2) -.009(2) C1 .088(5) .042(3) .033(3) -.004(3) .011(3) -.003(2) C2 .067(4) .052(4) .046(3) -.009(3) .008(3) .001(3) C3 .061(4) .055(4) .042(3) -.003(3) .002(3) -.010(3) C11 .049(3) .029(2) .036(3) -.004(2) -.002(2) -.009(2) C12 .050(3) .051(3) .051(3) -.007(2) -.003(2) -.017(3) C13 .068(4) .062(4) .058(4) -.014(3) .019(3) -.027(3) C14 .093(5) .061(4) .045(3) -.011(4) .019(3) -.016(3) C15 .089(5) .070(4) .040(3) .005(4) -.014(3) -.010(3) C16 .049(3) .063(4) .043(3) .002(3) -.006(2) -.013(3) C21 .043(3) .040(3) .043(3) -.005(2) -.008(2) -.006(2) C22 .058(3) .039(3) .042(3) -.005(2) -.001(2) -.009(2) C23 .075(4) .042(3) .074(4) -.006(3) .001(3) -.017(3) C24 .087(5) .038(3) .077(5) -.015(3) -.014(4) .003(3) C25 .142(7) .060(5) .054(4) -.026(5) -.015(4) .006(4) C26 .130(6) .048(4) .042(3) -.022(4) -.014(4) -.008(3) C31 .040(3) .054(3) .034(3) -.003(2) -.002(2) -.015(2) C32 .048(3) .065(4) .054(3) -.007(3) .003(3) -.003(3) C33 .043(3) .089(5) .069(4) -.013(3) .003(3) -.002(4) C34 .044(4) .111(6) .066(4) .009(4) .000(3) -.028(4) C35 .061(4) .071(4) .075(4) .018(3) -.016(3) -.025(4) C36 .054(3) .054(4) .064(4) -.005(3) -.017(3) -.020(3) C41 .041(3) .034(3) .036(3) .003(2) -.009(2) -.008(2) C42 .049(3) .081(4) .056(3) .000(3) -.007(3) -.036(3) C43 .070(4) .101(6) .061(4) -.011(4) .000(3) -.049(4) C44 .062(4) .068(4) .067(4) -.006(3) -.019(3) -.028(3) C45 .042(3) .059(4) .060(4) -.010(3) -.009(3) -.011(3) C46 .048(3) .056(3) .043(3) .002(2) -.005(2) -.016(3) C51 .038(3) .047(3) .038(3) .006(2) -.006(2) -.015(2) C52 .048(3) .071(4) .043(3) .000(3) -.001(2) -.013(3) C53 .051(4) .116(6) .047(4) -.004(4) .003(3) -.022(4) C54 .051(4) .136(7) .056(4) .035(4) -.013(3) -.038(5) C55 .070(5) .109(7) .089(6) .046(5) -.019(4) -.025(5) C56 .061(4) .059(4) .079(5) .013(3) -.002(3) -.001(4) C61 .038(3) .033(3) .035(2) .0024(19) -.004(2) -.008(2) C62 .054(3) .043(3) .045(3) -.006(2) -.003(2) -.007(3) C63 .055(3) .047(3) .052(3) -.008(3) -.006(3) .009(3) C64 .057(3) .066(4) .036(3) .007(3) .002(2) .000(3) C65 .072(4) .055(4) .038(3) .007(3) -.009(3) -.007(3) C66 .059(3) .040(3) .045(3) -.006(2) -.006(2) -.010(2) C71 .046(3) .037(3) .036(3) .000(2) -.003(2) -.004(2) C72 .123(6) .047(4) .079(5) -.010(4) -.049(5) .000(4) C73 .168(9) .036(4) .095(6) -.014(4) -.051(6) -.007(4) C74 .120(6) .045(4) .069(4) .004(4) -.013(4) .006(3) C75 .110(6) .061(5) .100(6) -.006(4) -.050(5) .018(4) C76 .094(5) .046(4) .091(5) -.012(3) -.044(4) .010(4) C81 .045(3) .032(3) .035(3) -.001(2) -.009(2) -.002(2) C82 .063(4) .049(3) .040(3) .001(3) -.016(3) -.008(3) C83 .091(5) .061(4) .045(3) .003(4) -.026(3) -.011(3) C84 .099(6) .060(4) .055(4) -.018(4) -.037(4) -.006(3) C85 .061(4) .076(5) .065(4) -.031(3) -.020(3) .008(4) C86 .051(3) .056(4) .048(3) -.012(3) -.008(3) .002(3) C91 .026(2) .044(3) .038(3) -.0006(19) -.0035(19) -.009(2) C92 .042(3) .053(3) .047(3) .003(2) .000(2) -.008(3) C93 .060(4) .066(4) .042(3) -.012(3) -.004(3) .001(3) C94 .077(5) .091(6) .083(5) .014(4) .036(4) -.029(5) C95 .068(4) .094(6) .054(4) -.018(4) .021(3) -.020(4) C96 .071(4) .059(4) .061(4) .013(3) .012(3) -.003(3) 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 P1 . 2.4001(12) ? Au1 P3 . 2.4056(13) ? Au1 P2 . 2.4074(13) ? Au1 S1 . 2.9090(15) ? S1 C1 . 1.699(6) ? S2 C2 . 1.659(7) ? S3 C3 . 1.660(6) ? P1 C31 . 1.822(5) ? P1 C21 . 1.829(5) ? P1 C11 . 1.839(5) ? P2 C51 . 1.812(5) ? P2 C61 . 1.828(5) ? P2 C41 . 1.835(5) ? P3 C91 . 1.826(5) ? P3 C71 . 1.822(5) ? P3 C81 . 1.833(5) ? N1 C2 . 1.358(8) ? N1 C3 . 1.378(8) ? N2 C3 . 1.337(7) ? N2 C1 . 1.342(8) ? N3 C2 . 1.373(8) ? N3 C1 . 1.371(8) ? C11 C16 . 1.388(7) ? C11 C12 . 1.391(7) ? C12 C13 . 1.376(8) ? C13 C14 . 1.382(9) ? C14 C15 . 1.370(9) ? C15 C16 . 1.378(8) ? C21 C26 . 1.374(8) ? C21 C22 . 1.378(7) ? C22 C23 . 1.380(8) ? C23 C24 . 1.360(9) ? C24 C25 . 1.359(10) ? C25 C26 . 1.387(9) ? C31 C36 . 1.385(8) ? C31 C32 . 1.398(7) ? C32 C33 . 1.384(9) ? C33 C34 . 1.378(10) ? C34 C35 . 1.385(10) ? C35 C36 . 1.387(8) ? C41 C42 . 1.375(7) ? C41 C46 . 1.388(7) ? C42 C43 . 1.382(8) ? C43 C44 . 1.376(9) ? C44 C45 . 1.365(8) ? C45 C46 . 1.380(7) ? C51 C52 . 1.368(7) ? C51 C56 . 1.410(8) ? C52 C53 . 1.394(9) ? C53 C54 . 1.352(10) ? C54 C55 . 1.366(11) ? C55 C56 . 1.395(9) ? C61 C66 . 1.385(7) ? C61 C62 . 1.394(7) ? C62 C63 . 1.410(8) ? C63 C64 . 1.351(8) ? C64 C65 . 1.364(8) ? C65 C66 . 1.388(7) ? C71 C72 . 1.362(8) ? C71 C76 . 1.373(8) ? C72 C73 . 1.386(9) ? C73 C74 . 1.358(10) ? C74 C75 . 1.340(10) ? C75 C76 . 1.392(10) ? C81 C86 . 1.371(7) ? C81 C82 . 1.400(7) ? C82 C83 . 1.365(8) ? C83 C84 . 1.350(9) ? C84 C85 . 1.366(10) ? C85 C86 . 1.392(8) ? C91 C96 . 1.369(8) ? C91 C92 . 1.384(7) ? C92 C93 . 1.389(8) ? C93 C95 . 1.351(9) ? C94 C95 . 1.365(10) ? C94 C96 . 1.376(9) ? O1 C4 . 1.290(18) ? N5 C4 . 1.289(18) ? N5 C5 . 1.395(16) ? N5 C6 . 1.475(13) ? _cod_database_code 2011242