#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011165.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_2011165 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e288 _journal_page_last e289 _publ_section_title ; [N,N-Bis(2-hydroxyethyl)dithiocarbamato-S]bis(triphenylphosphine-P)copper(I) triphenylphosphine solvate ; loop_ _publ_author_name 'Jian, Fangfang' 'Bei, Fengli' 'Lu, Lude' 'Yang, Xujie' 'Wang, Xin' 'Razak, Ibrahim Abdul' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' _chemical_formula_moiety 'C41 H40 Cu N O2 P2 S2, C18 H15 P' _chemical_formula_sum 'C59 H55 Cu N O2 P3 S2' _chemical_formula_iupac '[Cu (C5 H10 N O2 S2) (C18 H15 P)2], C18 H15 P1' _chemical_formula_weight 1030.61 _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 12.2892(4) _cell_length_b 13.1612(5) _cell_length_c 19.3696(7) _cell_angle_alpha 95.5120(10) _cell_angle_beta 103.1770(10) _cell_angle_gamma 116.8010(10) _cell_volume 2650.47(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.291 _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 Cu1 .80742(4) .72780(4) .17311(2) .03704(14) Uani d . 1 . . Cu S1 .66316(10) .56518(8) .21407(6) .0494(3) Uani d . 1 . . S S2 .90455(10) .77027(9) .30192(6) .0541(3) Uani d . 1 . . S P1 .89873(9) .64554(8) .11330(5) .0336(2) Uani d . 1 . . P P2 .75898(9) .86555(8) .13888(5) .0353(2) Uani d . 1 . . P P3 .34121(14) .21258(11) .40644(7) .0749(4) Uani d . 1 . . P O1A .7498(15) .3672(11) .2817(8) .086(8) Uani d PD .225(12) A 1 O H1A .8247 .4165 .3025 .129 Uiso calc PR .225(12) A 1 H O1B .7558(12) .3435(8) .3739(6) .276(7) Uani d PD .775(12) A 2 O H1B .8290 .3984 .3858 .415 Uiso calc PR .775(12) A 2 H O2 .9872(8) .5264(7) .4329(3) .238(4) Uani d . 1 . . O H2A .9325 .4782 .3961 .358 Uiso calc R 1 . . H N1 .7788(4) .5833(3) .3529(2) .0726(12) Uani d . 1 . . N C1 .9196(3) .5288(3) .14912(19) .0341(8) Uani d . 1 . . C C2 .9840(4) .5535(3) .2228(2) .0525(11) Uani d . 1 . . C H2B 1.0138 .6266 .2521 .063 Uiso calc R 1 . . H C3 1.0040(4) .4690(4) .2529(2) .0669(13) Uani d . 1 . . C H3A 1.0489 .4865 .3020 .080 Uiso calc R 1 . . H C4 .9573(4) .3600(4) .2101(3) .0586(12) Uani d . 1 . . C H4A .9698 .3035 .2305 .070 Uiso calc R 1 . . H C5 .8930(4) .3340(3) .1379(2) .0541(11) Uani d . 1 . . C H5A .8620 .2602 .1092 .065 Uiso calc R 1 . . H C6 .8739(3) .4182(3) .1072(2) .0447(10) Uani d . 1 . . C H6A .8300 .4000 .0579 .054 Uiso calc R 1 . . H C7 1.0598(3) .7436(3) .11043(19) .0358(8) Uani d . 1 . . C C8 1.1457(4) .7067(3) .1010(2) .0488(10) Uani d . 1 . . C H8A 1.1213 .6277 .0954 .059 Uiso calc R 1 . . H C9 1.2656(4) .7834(4) .0997(3) .0636(13) Uani d . 1 . . C H9A 1.3216 .7561 .0942 .076 Uiso calc R 1 . . H C10 1.3045(4) .9012(3) .1064(2) .0572(12) Uani d . 1 . . C H10A 1.3854 .9535 .1048 .069 Uiso calc R 1 . . H C11 1.2193(4) .9387(3) .1158(2) .0544(11) Uani d . 1 . . C H11A 1.2437 1.0177 .1207 .065 Uiso calc R 1 . . H C12 1.0994(4) .8621(3) .1178(2) .0454(10) Uani d . 1 . . C H12A 1.0441 .8898 .1243 .054 Uiso calc R 1 . . H C13 .8053(3) .5725(3) .01799(19) .0329(8) Uani d . 1 . . C C14 .8580(4) .5857(3) -.0391(2) .0404(9) Uani d . 1 . . C H14A .9458 .6322 -.0295 .049 Uiso calc R 1 . . H C15 .7800(4) .5298(3) -.1103(2) .0493(10) Uani d . 1 . . C H15A .8161 .5387 -.1481 .059 Uiso calc R 1 . . H C16 .6511(4) .4619(3) -.1251(2) .0516(11) Uani d . 1 . . C H16A .5997 .4254 -.1730 .062 Uiso calc R 1 . . H C17 .5968(4) .4472(3) -.0698(2) .0512(11) Uani d . 1 . . C H17A .5089 .4001 -.0801 .061 Uiso calc R 1 . . H C18 .6737(3) .5028(3) .0016(2) .0432(10) Uani d . 1 . . C H18A .6366 .4932 .0390 .052 Uiso calc R 1 . . H C19 .9015(3) .9973(3) .1382(2) .0352(9) Uani d . 1 . . C C20 1.0015(4) 1.0569(3) .2033(2) .0461(10) Uani d . 1 . . C H20A .9913 1.0326 .2460 .055 Uiso calc R 1 . . H C21 1.1152(4) 1.1515(3) .2051(2) .0535(11) Uani d . 1 . . C H21A 1.1812 1.1904 .2488 .064 Uiso calc R 1 . . H C22 1.1306(4) 1.1875(3) .1430(3) .0577(12) Uani d . 1 . . C H22A 1.2073 1.2514 .1446 .069 Uiso calc R 1 . . H C23 1.0349(4) 1.1314(3) .0782(2) .0573(12) Uani d . 1 . . C H23A 1.0466 1.1570 .0360 .069 Uiso calc R 1 . . H C24 .9202(4) 1.0361(3) .0758(2) .0465(10) Uani d . 1 . . C H24A .8551 .9980 .0317 .056 Uiso calc R 1 . . H C25 .6463(3) .8301(3) .0478(2) .0369(9) Uani d . 1 . . C C26 .6492(4) .7591(3) -.0091(2) .0455(10) Uani d . 1 . . C H26A .7087 .7328 -.0005 .055 Uiso calc R 1 . . H C27 .5646(4) .7273(3) -.0784(2) .0549(11) Uani d . 1 . . C H27A .5684 .6812 -.1163 .066 Uiso calc R 1 . . H C28 .4757(4) .7640(4) -.0907(3) .0603(12) Uani d . 1 . . C H28A .4179 .7413 -.1370 .072 Uiso calc R 1 . . H C29 .4704(4) .8334(4) -.0362(3) .0619(12) Uani d . 1 . . C H29A .4099 .8584 -.0455 .074 Uiso calc R 1 . . H C30 .5555(4) .8669(3) .0334(2) .0520(11) Uani d . 1 . . C H30A .5516 .9143 .0705 .062 Uiso calc R 1 . . H C31 .6961(3) .9253(3) .1992(2) .0376(9) Uani d . 1 . . C C32 .7103(4) 1.0365(3) .2033(2) .0513(11) Uani d . 1 . . C H32A .7559 1.0846 .1763 .062 Uiso calc R 1 . . H C33 .6565(4) 1.0765(4) .2477(3) .0639(13) Uani d . 1 . . C H33A .6664 1.1512 .2502 .077 Uiso calc R 1 . . H C34 .5897(5) 1.0071(4) .2875(3) .0730(14) Uani d . 1 . . C H34A .5539 1.0342 .3170 .088 Uiso calc R 1 . . H C35 .5751(4) .8956(4) .2838(3) .0745(14) Uani d . 1 . . C H35A .5288 .8475 .3106 .089 Uiso calc R 1 . . H C36 .6289(4) .8563(4) .2407(2) .0554(11) Uani d . 1 . . C H36A .6202 .7822 .2393 .066 Uiso calc R 1 . . H C37 .7816(4) .6345(3) .2950(2) .0474(10) Uani d . 1 . . C C38 .6678(6) .4721(4) .3495(3) .108(2) Uani d . 1 A . C H38A .5920 .4670 .3168 .130 Uiso calc R 1 . . H H38B .6568 .4720 .3975 .130 Uiso calc R 1 . . H C39 .6767(11) .3672(6) .3249(7) .185(4) Uani d D 1 . . C H39A .5905 .3076 .2990 .222 Uiso d PR .225(12) A 1 H H39B .7042 .3425 .3674 .222 Uiso d PR .225(12) A 1 H H39C .7025 .3740 .2816 .222 Uiso d PR .775(12) A 2 H H39D .5913 .3024 .3114 .222 Uiso d PR .775(12) A 2 H C40 .8777(6) .6438(5) .4234(3) .0982(19) Uani d . 1 . . C H40A .8429 .6102 .4610 .118 Uiso calc R 1 . . H H40B .8988 .7252 .4330 .118 Uiso calc R 1 . . H C41 1.0001(8) .6379(7) .4292(3) .148(3) Uani d . 1 . . C H41A 1.0278 .6598 .3872 .177 Uiso calc R 1 . . H H41B 1.0665 .6946 .4723 .177 Uiso calc R 1 . . H C42 .3256(4) .0683(4) .3986(3) .0736(14) Uani d . 1 . . C C43 .2878(5) .0012(5) .3280(3) .0874(16) Uani d . 1 . . C H43A .2738 .0330 .2883 .105 Uiso calc R 1 . . H C44 .2713(5) -.1090(5) .3162(4) .106(2) Uani d . 1 . . C H44A .2440 -.1518 .2687 .127 Uiso calc R 1 . . H C45 .2939(6) -.1570(5) .3726(4) .107(2) Uani d . 1 . . C H45A .2833 -.2321 .3641 .129 Uiso calc R 1 . . H C46 .3324(7) -.0945(6) .4421(5) .138(3) Uani d . 1 . . C H46A .3497 -.1268 .4811 .165 Uiso calc R 1 . . H C47 .3461(6) .0173(5) .4553(4) .108(2) Uani d . 1 . . C H47A .3694 .0578 .5029 .129 Uiso calc R 1 . . H C48 .4414(5) .2846(4) .5021(3) .0639(13) Uani d . 1 . . C C49 .5730(5) .3397(4) .5160(3) .0796(15) Uani d . 1 . . C H49A .6059 .3353 .4778 .096 Uiso calc R 1 . . H C50 .6555(6) .4001(5) .5838(4) .0962(19) Uani d . 1 . . C H50A .7434 .4351 .5916 .115 Uiso calc R 1 . . H C51 .6087(7) .4093(5) .6405(3) .098(2) Uani d . 1 . . C H51A .6650 .4522 .6866 .117 Uiso calc R 1 . . H C52 .4801(6) .3557(5) .6295(3) .0929(18) Uani d . 1 . . C H52A .4483 .3605 .6682 .111 Uiso calc R 1 . . H C53 .3960(5) .2930(5) .5594(3) .0818(15) Uani d . 1 . . C H53A .3081 .2568 .5517 .098 Uiso calc R 1 . . H C54 .1838(5) .1845(4) .4070(2) .0649(13) Uani d . 1 . . C C55 .0865(6) .0806(5) .4143(3) .0857(16) Uani d . 1 . . C H55A .1042 .0205 .4230 .103 Uiso calc R 1 . . H C56 -.0324(6) .0640(5) .4093(4) .105(2) Uani d . 1 . . C H56A -.0944 -.0068 .4140 .126 Uiso calc R 1 . . H C57 -.0614(7) .1493(7) .3975(3) .117(3) Uani d . 1 . . C H57A -.1429 .1376 .3948 .140 Uiso calc R 1 . . H C58 .0276(9) .2520(7) .3896(3) .113(3) Uani d . 1 . . C H58A .0073 .3107 .3815 .136 Uiso calc R 1 . . H C59 .1486(7) .2696(5) .3937(3) .0935(19) Uani d . 1 . . C H59A .2084 .3402 .3875 .112 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 Cu1 .0467(3) .0355(3) .0384(3) .0244(2) .0180(2) .0143(2) S1 .0560(7) .0412(6) .0466(6) .0163(5) .0227(5) .0121(5) S2 .0656(7) .0457(6) .0415(6) .0274(6) .0022(5) .0025(5) P1 .0376(5) .0313(5) .0387(6) .0200(4) .0154(5) .0114(4) P2 .0426(6) .0328(5) .0390(6) .0221(5) .0173(5) .0133(4) P3 .0951(11) .0748(9) .0525(8) .0418(8) .0192(8) .0115(7) O1A .124(15) .028(8) .099(15) .025(8) .053(11) .010(8) O1B .490(18) .204(8) .362(16) .275(11) .263(14) .156(10) O2 .491(12) .355(8) .107(4) .384(9) .107(6) .110(5) N1 .135(4) .067(3) .044(2) .063(3) .040(2) .029(2) C1 .034(2) .034(2) .041(2) .0177(17) .0188(18) .0149(18) C2 .070(3) .052(2) .044(3) .038(2) .014(2) .012(2) C3 .093(4) .079(3) .050(3) .059(3) .016(3) .028(3) C4 .069(3) .058(3) .075(3) .044(2) .030(3) .038(3) C5 .064(3) .035(2) .069(3) .026(2) .025(3) .018(2) C6 .049(2) .038(2) .046(2) .0195(19) .014(2) .0136(19) C7 .040(2) .034(2) .037(2) .0205(17) .0128(17) .0078(17) C8 .046(2) .037(2) .071(3) .021(2) .031(2) .011(2) C9 .043(3) .061(3) .102(4) .031(2) .036(3) .018(3) C10 .037(2) .048(3) .080(3) .012(2) .024(2) .014(2) C11 .047(3) .037(2) .077(3) .015(2) .024(2) .015(2) C12 .041(2) .039(2) .062(3) .0244(19) .016(2) .012(2) C13 .041(2) .0280(18) .040(2) .0227(17) .0167(18) .0127(17) C14 .043(2) .038(2) .045(2) .0203(18) .020(2) .0123(19) C15 .063(3) .054(3) .040(3) .032(2) .024(2) .014(2) C16 .056(3) .046(2) .043(3) .023(2) .004(2) .006(2) C17 .037(2) .045(2) .061(3) .015(2) .008(2) .010(2) C18 .041(2) .034(2) .054(3) .0143(19) .020(2) .016(2) C19 .038(2) .0300(19) .045(2) .0196(17) .0157(19) .0146(18) C20 .051(3) .044(2) .040(2) .020(2) .014(2) .012(2) C21 .047(3) .050(3) .053(3) .020(2) .009(2) .008(2) C22 .049(3) .039(2) .078(4) .014(2) .024(3) .015(2) C23 .062(3) .049(3) .059(3) .019(2) .026(2) .023(2) C24 .053(3) .042(2) .044(2) .022(2) .014(2) .015(2) C25 .037(2) .0310(19) .043(2) .0142(17) .0150(18) .0151(18) C26 .047(2) .043(2) .052(3) .023(2) .018(2) .014(2) C27 .056(3) .054(3) .043(3) .021(2) .011(2) .004(2) C28 .048(3) .065(3) .050(3) .018(2) .003(2) .016(2) C29 .056(3) .073(3) .061(3) .039(3) .007(2) .015(3) C30 .049(3) .052(2) .058(3) .028(2) .014(2) .011(2) C31 .041(2) .036(2) .041(2) .0204(18) .0181(18) .0094(18) C32 .062(3) .045(2) .059(3) .032(2) .025(2) .015(2) C33 .075(3) .055(3) .071(3) .041(3) .025(3) .004(3) C34 .077(3) .080(4) .074(4) .048(3) .032(3) -.002(3) C35 .080(3) .080(4) .087(4) .043(3) .055(3) .027(3) C36 .067(3) .048(2) .064(3) .032(2) .033(2) .015(2) C37 .085(3) .047(2) .035(2) .045(2) .031(2) .0194(19) C38 .214(7) .073(4) .097(4) .086(4) .105(5) .057(3) C39 .331(14) .085(5) .215(11) .129(7) .141(12) .070(6) C40 .175(6) .125(5) .041(3) .111(5) .029(4) .026(3) C41 .246(9) .219(8) .061(4) .189(8) .030(5) .036(5) C42 .065(3) .085(4) .069(4) .041(3) .012(3) .006(3) C43 .085(4) .093(4) .079(4) .047(3) .017(3) -.003(3) C44 .103(5) .092(5) .114(6) .053(4) .022(4) -.018(4) C45 .102(5) .071(4) .143(7) .056(4) .007(5) -.004(4) C46 .161(7) .103(5) .135(7) .084(5) -.013(6) .008(5) C47 .138(5) .081(4) .095(5) .066(4) -.003(4) .006(4) C48 .080(4) .052(3) .056(3) .030(3) .020(3) .011(2) C49 .085(4) .075(3) .073(4) .030(3) .028(3) .025(3) C50 .090(4) .078(4) .085(5) .023(3) .001(4) .020(4) C51 .117(6) .081(4) .069(4) .046(4) -.005(4) .000(3) C52 .119(5) .117(5) .058(4) .074(4) .024(4) .010(3) C53 .090(4) .097(4) .062(4) .052(3) .017(3) .014(3) C54 .091(4) .059(3) .041(3) .040(3) .009(3) .008(2) C55 .090(4) .073(4) .095(4) .048(3) .016(3) .005(3) C56 .079(4) .099(5) .115(5) .039(4) .016(4) -.014(4) C57 .108(6) .167(7) .064(4) .090(6) -.018(4) -.029(5) C58 .189(8) .162(7) .051(4) .146(7) .018(5) .016(4) C59 .165(6) .092(4) .050(3) .087(4) .028(4) .020(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 Cu1 P2 . 2.2595(9) yes Cu1 P1 . 2.2849(10) yes Cu1 S2 . 2.3946(11) yes Cu1 S1 . 2.4287(10) yes S1 C37 . 1.702(4) yes S2 C37 . 1.710(4) yes P1 C13 . 1.830(4) ? P1 C7 . 1.830(4) ? P1 C1 . 1.840(3) ? P2 C19 . 1.831(4) ? P2 C31 . 1.834(4) ? P2 C25 . 1.841(4) ? P3 C54 . 1.801(5) ? P3 C42 . 1.808(5) ? P3 C48 . 1.849(5) ? O1A C39 . 1.360(10) ? O1A H1A . .8200 ? O1A H39C . .6264 ? O1B C39 . 1.362(10) ? O1B H1B . .8200 ? O1B H39B . .6113 ? O2 C41 . 1.414(8) ? O2 H2A . .8200 ? N1 C37 . 1.360(5) yes N1 C40 . 1.463(6) ? N1 C38 . 1.465(6) ? C1 C6 . 1.387(5) ? C1 C2 . 1.391(5) ? C2 C3 . 1.393(5) ? C2 H2B . .9300 ? C3 C4 . 1.375(6) ? C3 H3A . .9300 ? C4 C5 . 1.362(6) ? C4 H4A . .9300 ? C5 C6 . 1.390(5) ? C5 H5A . .9300 ? C6 H6A . .9300 ? C7 C8 . 1.384(5) ? C7 C12 . 1.390(4) ? C8 C9 . 1.368(5) ? C8 H8A . .9300 ? C9 C10 . 1.383(5) ? C9 H9A . .9300 ? C10 C11 . 1.381(5) ? C10 H10A . .9300 ? C11 C12 . 1.372(5) ? C11 H11A . .9300 ? C12 H12A . .9300 ? C13 C18 . 1.389(5) ? C13 C14 . 1.391(5) ? C14 C15 . 1.389(5) ? C14 H14A . .9300 ? C15 C16 . 1.363(5) ? C15 H15A . .9300 ? C16 C17 . 1.370(6) ? C16 H16A . .9300 ? C17 C18 . 1.389(5) ? C17 H17A . .9300 ? C18 H18A . .9300 ? C19 C24 . 1.383(5) ? C19 C20 . 1.397(5) ? C20 C21 . 1.380(5) ? C20 H20A . .9300 ? C21 C22 . 1.356(6) ? C21 H21A . .9300 ? C22 C23 . 1.368(6) ? C22 H22A . .9300 ? C23 C24 . 1.388(5) ? C23 H23A . .9300 ? C24 H24A . .9300 ? C25 C30 . 1.389(5) ? C25 C26 . 1.393(5) ? C26 C27 . 1.386(5) ? C26 H26A . .9300 ? C27 C28 . 1.365(6) ? C27 H27A . .9300 ? C28 C29 . 1.362(6) ? C28 H28A . .9300 ? C29 C30 . 1.390(5) ? C29 H29A . .9300 ? C30 H30A . .9300 ? C31 C36 . 1.385(5) ? C31 C32 . 1.386(5) ? C32 C33 . 1.393(6) ? C32 H32A . .9300 ? C33 C34 . 1.359(6) ? C33 H33A . .9300 ? C34 C35 . 1.389(6) ? C34 H34A . .9300 ? C35 C36 . 1.371(6) ? C35 H35A . .9300 ? C36 H36A . .9300 ? C38 C39 . 1.475(8) ? C38 H38A . .9700 ? C38 H38B . .9700 ? C39 H39A . .9601 ? C39 H39B . .9600 ? C39 H39C . .9600 ? C39 H39D . .9600 ? C40 C41 . 1.520(8) ? C40 H40A . .9700 ? C40 H40B . .9700 ? C41 H41A . .9700 ? C41 H41B . .9700 ? C42 C47 . 1.374(7) ? C42 C43 . 1.404(7) ? C43 C44 . 1.358(7) ? C43 H43A . .9300 ? C44 C45 . 1.350(8) ? C44 H44A . .9300 ? C45 C46 . 1.364(9) ? C45 H45A . .9300 ? C46 C47 . 1.394(7) ? C46 H46A . .9300 ? C47 H47A . .9300 ? C48 C53 . 1.368(7) ? C48 C49 . 1.385(6) ? C49 C50 . 1.359(7) ? C49 H49A . .9300 ? C50 C51 . 1.370(8) ? C50 H50A . .9300 ? C51 C52 . 1.361(8) ? C51 H51A . .9300 ? C52 C53 . 1.405(7) ? C52 H52A . .9300 ? C53 H53A . .9300 ? C54 C59 . 1.396(6) ? C54 C55 . 1.400(6) ? C55 C56 . 1.355(7) ? C55 H55A . .9300 ? C56 C57 . 1.346(8) ? C56 H56A . .9300 ? C57 C58 . 1.353(8) ? C57 H57A . .9300 ? C58 C59 . 1.379(8) ? C58 H58A . .9300 ? C59 H59A . .9300 ? _cod_database_code 2011165