#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011284.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_2011284 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 939 _journal_page_last 940 _publ_section_title ; (N,N-Diisopropyldithiocarbamato-S,S')bis(triphenylphosphine-P)gold(I) butane 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 'Jian, Fangfang' 'Lu, Lude' 'Wang, Xin' 'Shanmuga Sundara Raj, S.' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' _chemical_formula_moiety 'C43 H44 Au1 N1 P2 S2, C4 H10' _chemical_formula_sum 'C47 H54 Au N P2 S2' _chemical_formula_iupac '[Au (C7 H14 N S2) (C18 H15 P)2], C4 H10' _chemical_formula_weight 955.94 _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 12.0927(2) _cell_length_b 25.2129(5) _cell_length_c 15.4999(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.3920(10) _cell_angle_gamma 90.00 _cell_volume 4615.70(15) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.376 _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 .003638(19) .041403(9) .754681(16) .04747(9) Uani d . 1 . . Au S1 -.00648(15) .12619(7) .64886(10) .0543(4) Uani d . 1 . . S P1 .18396(12) .00391(6) .79054(10) .0392(4) Uani d . 1 . . P S2 .00540(15) .13589(7) .83879(10) .0528(5) Uani d . 1 . . S P2 -.17678(12) .00387(6) .72036(10) .0401(4) Uani d . 1 . . P N1 -.0321(6) .2182(2) .7266(4) .0699(18) Uani d . 1 . . N C1 .3029(4) .0492(2) .8271(4) .0409(14) Uani d . 1 . . C C2 .2899(5) .1012(3) .7975(5) .059(2) Uani d . 1 . . C H2A .2220 .1126 .7620 .071 Uiso calc R 1 . . H C3 .3798(6) .1358(3) .8218(6) .082(3) Uani d . 1 . . C H3A .3724 .1704 .8004 .099 Uiso calc R 1 . . H C4 .4798(6) .1206(3) .8766(5) .078(2) Uani d . 1 . . C H4A .5384 .1449 .8937 .094 Uiso calc R 1 . . H C5 .4918(5) .0695(3) .9057(4) .062(2) Uani d . 1 . . C H5A .5595 .0586 .9419 .075 Uiso calc R 1 . . H C6 .4038(5) .0337(3) .8817(4) .0528(18) Uani d . 1 . . C H6A .4125 -.0010 .9025 .063 Uiso calc R 1 . . H C7 .1994(4) -.0451(2) .8783(3) .0396(14) Uani d . 1 . . C C8 .1533(5) -.0340(3) .9518(4) .0556(18) Uani d . 1 . . C H8A .1177 -.0016 .9552 .067 Uiso calc R 1 . . H C9 .1598(6) -.0703(3) 1.0191(4) .065(2) Uani d . 1 . . C H9A .1310 -.0619 1.0685 .078 Uiso calc R 1 . . H C10 .2085(6) -.1186(3) 1.0131(5) .065(2) Uani d . 1 . . C H10A .2095 -.1438 1.0570 .078 Uiso calc R 1 . . H C11 .2558(6) -.1299(3) .9430(5) .062(2) Uani d . 1 . . C H11A .2911 -.1624 .9403 .074 Uiso calc R 1 . . H C12 .2517(5) -.0937(3) .8762(4) .0525(17) Uani d . 1 . . C H12A .2847 -.1019 .8289 .063 Uiso calc R 1 . . H C13 .2211(5) -.0333(2) .7002(3) .0420(15) Uani d . 1 . . C C14 .3270(6) -.0304(3) .6781(4) .064(2) Uani d . 1 . . C H14A .3835 -.0089 .7102 .076 Uiso calc R 1 . . H C15 .3466(7) -.0600(3) .6083(5) .086(3) Uani d . 1 . . C H15A .4181 -.0590 .5952 .103 Uiso calc R 1 . . H C16 .2657(7) -.0904(3) .5581(5) .070(2) Uani d . 1 . . C H16A .2808 -.1092 .5104 .084 Uiso calc R 1 . . H C17 .1624(7) -.0931(3) .5782(4) .063(2) Uani d . 1 . . C H17A .1066 -.1143 .5445 .076 Uiso calc R 1 . . H C18 .1390(5) -.0647(2) .6481(4) .0479(16) Uani d . 1 . . C H18A .0672 -.0666 .6605 .057 Uiso calc R 1 . . H C19 -.2133(5) -.0350(2) .8098(4) .0446(15) Uani d . 1 . . C C20 -.1309(6) -.0676(3) .8591(4) .0574(19) Uani d . 1 . . C H20A -.0594 -.0687 .8460 .069 Uiso calc R 1 . . H C21 -.1519(7) -.0978(3) .9258(5) .067(2) Uani d . 1 . . C H21A -.0951 -.1193 .9577 .080 Uiso calc R 1 . . H C22 -.2575(8) -.0970(3) .9467(5) .081(2) Uani d . 1 . . C H22A -.2722 -.1180 .9922 .097 Uiso calc R 1 . . H C23 -.3406(7) -.0646(3) .8990(5) .081(2) Uani d . 1 . . C H23A -.4113 -.0631 .9134 .097 Uiso calc R 1 . . H C24 -.3198(6) -.0344(3) .8302(5) .064(2) Uani d . 1 . . C H24A -.3771 -.0136 .7973 .077 Uiso calc R 1 . . H C25 -.1921(5) -.0428(3) .6280(4) .0449(15) Uani d . 1 . . C C26 -.2467(5) -.0913(3) .6272(4) .0560(18) Uani d . 1 . . C H26A -.2761 -.1018 .6752 .067 Uiso calc R 1 . . H C27 -.2570(6) -.1240(3) .5538(5) .071(2) Uani d . 1 . . C H27A -.2945 -.1563 .5525 .085 Uiso calc R 1 . . H C28 -.2129(6) -.1092(3) .4840(5) .069(2) Uani d . 1 . . C H28A -.2202 -.1316 .4354 .083 Uiso calc R 1 . . H C29 -.1578(6) -.0619(3) .4845(5) .070(2) Uani d . 1 . . C H29A -.1274 -.0522 .4365 .084 Uiso calc R 1 . . H C30 -.1476(5) -.0287(3) .5565(4) .0565(19) Uani d . 1 . . C H30A -.1103 .0036 .5568 .068 Uiso calc R 1 . . H C31 -.2970(4) .0490(3) .6849(4) .0442(15) Uani d . 1 . . C C32 -.3944(5) .0327(3) .6263(4) .059(2) Uani d . 1 . . C H32A -.4000 -.0017 .6039 .070 Uiso calc R 1 . . H C33 -.4836(5) .0680(3) .6013(5) .070(2) Uani d . 1 . . C H33A -.5495 .0571 .5627 .084 Uiso calc R 1 . . H C34 -.4752(6) .1182(3) .6326(5) .075(2) Uani d . 1 . . C H34A -.5348 .1418 .6150 .090 Uiso calc R 1 . . H C35 -.3778(6) .1343(3) .6909(6) .085(3) Uani d . 1 . . C H35A -.3718 .1688 .7125 .102 Uiso calc R 1 . . H C36 -.2888(5) .0989(3) .7171(5) .062(2) Uani d . 1 . . C H36A -.2236 .1096 .7568 .074 Uiso calc R 1 . . H C37 -.0132(5) .1656(2) .7370(4) .0462(14) Uani d . 1 . . C C38 -.0400(8) .2519(3) .8044(6) .091(3) Uani d . 1 . . C H38A -.0208 .2293 .8569 .110 Uiso calc R 1 . . H C39 -.1631(10) .2713(4) .7974(7) .149(5) Uani d . 1 . . C H39A -.2134 .2414 .7900 .223 Uiso calc R 1 . . H H39B -.1841 .2946 .7475 .223 Uiso calc R 1 . . H H39C -.1683 .2901 .8503 .223 Uiso calc R 1 . . H C40 .0455(11) .2953(5) .8157(9) .191(7) Uani d . 1 . . C H40A .1194 .2805 .8188 .286 Uiso calc R 1 . . H H40B .0447 .3143 .8693 .286 Uiso calc R 1 . . H H40C .0275 .3192 .7664 .286 Uiso calc R 1 . . H C41 -.0563(10) .2465(3) .6379(6) .103(3) Uani d . 1 . . C H41A -.0720 .2832 .6519 .124 Uiso calc R 1 . . H C42 -.1649(11) .2276(4) .5767(7) .150(5) Uani d . 1 . . C H42A -.2252 .2273 .6081 .225 Uiso calc R 1 . . H H42B -.1540 .1924 .5564 .225 Uiso calc R 1 . . H H42C -.1840 .2511 .5270 .225 Uiso calc R 1 . . H C43 .0498(11) .2500(5) .5996(9) .180(6) Uani d . 1 . . C H43A .1121 .2625 .6443 .270 Uiso calc R 1 . . H H43B .0366 .2742 .5507 .270 Uiso calc R 1 . . H H43C .0673 .2155 .5799 .270 Uiso calc R 1 . . H C44 .400(3) .2662(13) .608(4) .77(6) Uani d D 1 . . C H44A .4235 .2531 .5571 1.156 Uiso calc R 1 . . H H44B .3339 .2880 .5905 1.156 Uiso calc R 1 . . H H44C .3825 .2369 .6428 1.156 Uiso calc R 1 . . H C45 .493(3) .2985(14) .663(2) .70(8) Uani d D 1 . . C H45A .5680 .2856 .6599 .838 Uiso calc R 1 . . H H45B .4870 .3360 .6487 .838 Uiso calc R 1 . . H C46 .464(3) .2864(10) .750(2) .51(4) Uani d D 1 . . C H46A .3928 .3051 .7473 .610 Uiso calc R 1 . . H H46B .4437 .2491 .7458 .610 Uiso calc R 1 . . H C47 .526(3) .2931(14) .844(2) .57(5) Uani d D 1 . . C H47A .4738 .3050 .8792 .861 Uiso calc R 1 . . H H47B .5849 .3188 .8471 .861 Uiso calc R 1 . . H H47C .5578 .2597 .8667 .861 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 .03530(12) .05104(14) .05533(15) .00186(16) .00807(9) .00294(16) S1 .0754(11) .0544(11) .0364(8) .0114(9) .0191(8) .0003(7) P1 .0333(8) .0467(10) .0376(8) -.0003(7) .0077(7) .0002(7) S2 .0632(10) .0611(12) .0354(8) .0000(8) .0133(8) -.0041(7) P2 .0317(8) .0478(10) .0412(9) .0035(7) .0085(7) .0030(7) N1 .115(5) .055(4) .040(3) .006(3) .018(3) -.002(3) C1 .036(3) .045(4) .044(3) -.006(3) .014(3) -.003(3) C2 .042(4) .057(5) .074(5) -.015(3) .006(4) .008(3) C3 .069(5) .058(6) .116(7) -.013(4) .009(5) .020(4) C4 .059(5) .079(6) .091(6) -.033(5) .005(5) -.005(5) C5 .042(4) .079(6) .062(4) -.021(4) .002(3) .002(4) C6 .041(3) .063(5) .051(4) -.002(3) .003(3) .005(3) C7 .031(3) .049(4) .040(3) -.011(3) .009(3) .002(3) C8 .049(4) .063(5) .057(4) .000(3) .017(3) -.005(4) C9 .066(5) .095(6) .035(4) -.018(4) .015(3) .009(4) C10 .066(5) .065(5) .058(5) -.018(4) .001(4) .020(4) C11 .072(5) .047(5) .064(5) .000(3) .012(4) .008(4) C12 .050(4) .060(5) .049(4) .000(3) .014(3) -.002(3) C13 .047(3) .046(4) .032(3) .005(3) .009(3) .006(3) C14 .047(4) .088(6) .061(4) -.007(4) .023(4) -.014(4) C15 .078(5) .119(7) .073(5) -.008(5) .045(5) -.020(5) C16 .094(6) .063(5) .061(5) -.008(5) .036(5) -.015(4) C17 .081(5) .062(5) .042(4) -.001(4) .003(4) -.003(3) C18 .049(4) .054(4) .042(3) .000(3) .011(3) .002(3) C19 .045(3) .051(4) .040(3) .004(3) .013(3) -.001(3) C20 .060(4) .065(5) .046(4) .005(4) .010(4) .009(3) C21 .078(5) .066(5) .055(4) .003(4) .011(4) .012(4) C22 .110(7) .078(6) .059(5) -.015(5) .029(5) .014(4) C23 .086(6) .092(6) .080(6) .000(5) .051(5) .015(5) C24 .061(4) .072(5) .064(4) .004(4) .021(4) .011(4) C25 .041(3) .052(4) .040(3) .003(3) .005(3) .007(3) C26 .064(4) .055(4) .052(4) -.008(4) .018(4) -.002(3) C27 .069(5) .074(6) .066(5) .000(4) .007(5) -.020(4) C28 .067(5) .090(6) .047(4) .020(5) .004(4) -.019(4) C29 .070(5) .095(6) .047(4) .016(5) .019(4) .009(4) C30 .062(4) .063(5) .046(4) .001(4) .017(4) -.003(3) C31 .032(3) .051(4) .048(3) .005(3) .006(3) .006(3) C32 .041(3) .066(5) .064(4) .007(3) .001(3) -.001(4) C33 .042(4) .092(6) .067(5) .005(4) -.008(4) .003(4) C34 .051(4) .077(6) .094(6) .022(4) .011(4) .012(5) C35 .069(5) .063(6) .119(7) .020(4) .015(5) -.005(5) C36 .051(4) .054(5) .079(5) -.001(4) .010(4) -.008(4) C37 .049(3) .049(3) .041(4) -.007(3) .011(3) .001(3) C38 .137(8) .066(5) .069(5) .004(6) .016(6) -.019(4) C39 .170(11) .138(10) .145(10) .029(9) .048(9) -.056(8) C40 .198(14) .174(13) .204(15) -.082(10) .051(13) -.127(11) C41 .174(10) .046(5) .092(7) -.002(6) .034(7) .005(4) C42 .221(13) .110(8) .093(8) .073(9) -.022(9) .005(6) C43 .257(16) .125(11) .202(14) -.028(11) .147(13) .037(9) C44 .36(5) .12(2) .87(19) .05(3) .09(8) .16(5) C45 .31(5) .29(6) .9(2) .08(4) .17(9) .46(10) C46 .46(6) .14(2) .82(12) -.14(3) -.09(7) .09(4) C47 .25(3) .52(6) .96(11) -.19(4) .14(5) -.41(7) 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 . 2.3318(15) ? Au1 P2 . 2.3324(15) ? Au1 S1 . 2.6811(17) ? Au1 S2 . 2.7136(17) ? S1 C37 . 1.704(6) ? P1 C7 . 1.817(6) ? P1 C13 . 1.820(6) ? P1 C1 . 1.829(5) ? S2 C37 . 1.717(6) ? P2 C19 . 1.828(6) ? P2 C25 . 1.831(6) ? P2 C31 . 1.835(6) ? N1 C37 . 1.350(7) ? N1 C38 . 1.495(9) ? N1 C41 . 1.521(10) ? C1 C6 . 1.384(7) ? C1 C2 . 1.386(8) ? C2 C3 . 1.381(8) ? C3 C4 . 1.375(9) ? C4 C5 . 1.363(9) ? C5 C6 . 1.384(8) ? C7 C12 . 1.382(8) ? C7 C8 . 1.399(8) ? C8 C9 . 1.378(9) ? C9 C10 . 1.364(9) ? C10 C11 . 1.362(10) ? C11 C12 . 1.373(8) ? C13 C18 . 1.385(8) ? C13 C14 . 1.397(8) ? C14 C15 . 1.375(10) ? C15 C16 . 1.350(10) ? C16 C17 . 1.352(10) ? C17 C18 . 1.378(9) ? C19 C20 . 1.388(8) ? C19 C24 . 1.390(9) ? C20 C21 . 1.351(9) ? C21 C22 . 1.383(10) ? C22 C23 . 1.381(10) ? C23 C24 . 1.376(10) ? C25 C30 . 1.380(8) ? C25 C26 . 1.389(8) ? C26 C27 . 1.387(9) ? C27 C28 . 1.357(10) ? C28 C29 . 1.366(10) ? C29 C30 . 1.380(9) ? C31 C36 . 1.348(8) ? C31 C32 . 1.387(7) ? C32 C33 . 1.388(8) ? C33 C34 . 1.351(10) ? C34 C35 . 1.383(9) ? C35 C36 . 1.390(8) ? C38 C40 . 1.492(12) ? C38 C39 . 1.549(12) ? C41 C42 . 1.523(12) ? C41 C43 . 1.526(13) ? C44 C45 . 1.500(2) ? C45 C46 . 1.500(2) ? C46 C47 . 1.500(2) ? _cod_database_code 2011284