#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004786.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_2004786 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 843 _journal_page_last 845 _publ_section_title ; (N-Pyrrolidinecarbodithioato-S,S')bis(triphenylphosphine)silver(I) ; _chemical_formula_iupac '[Ag (C5 H8 N1 S2)(C18 H15 P1)2]' _chemical_formula_sum 'C41 H38 Ag N P2 S2' _chemical_formula_weight 778.65 _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' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 14.0400(10) _cell_length_b 10.2220(10) _cell_length_c 25.699(3) _cell_angle_alpha 90 _cell_angle_beta 93.630(10) _cell_angle_gamma 90 _cell_volume 3680.8(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.405 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ag 1 .25708(2) .30870(2) .151034(8) .04152(9) S1 1 .07409(7) .29559(12) .11118(5) .0698(3) S2 1 .18483(7) .53704(9) .13468(4) .0626(3) P1 1 .25871(6) .23417(8) .24274(3) .0376(2) P2 1 .36071(6) .21987(7) .08565(3) .0378(2) N1 1 .0118(3) .5358(5) .09110(15) .0888(13) C1 1 .1919(2) .3331(3) .28710(12) .0426(7) C2 1 .1149(3) .4043(4) .2666(2) .0566(9) C3 1 .0628(3) .4829(4) .2988(2) .0694(11) C4 1 .0881(3) .4898(4) .3510(2) .0696(12) C5 1 .1642(3) .4201(4) .3715(2) .0689(11) C6 1 .2166(3) .3406(4) .34021(14) .0553(8) C7 1 .3767(2) .2199(3) .27691(11) .0391(6) C8 1 .4293(3) .3339(4) .28534(13) .0501(8) C9 1 .5226(3) .3280(5) .3066(2) .0618(10) C10 1 .5635(3) .2113(5) .3193(2) .0651(11) C11 1 .5127(3) .0986(5) .31124(15) .0591(9) C12 1 .4191(3) .1016(3) .29020(13) .0480(7) C13 1 .2100(2) .0694(3) .24583(12) .0426(6) C14 1 .1675(3) .0188(4) .2885(2) .0635(10) C15 1 .1363(4) -0.1106(5) .2877(2) .0778(13) C16 1 .1465(4) -0.1865(4) .2451(2) .0745(12) C17 1 .1874(3) -0.1376(4) .2021(2) .0671(10) C18 1 .2187(3) -.0100(3) .20225(15) .0535(8) C19 1 .4854(2) .1953(3) .10727(11) .0409(6) C20 1 .5135(3) .2204(4) .15900(13) .0507(8) C21 1 .6078(3) .2095(4) .1775(2) .0654(10) C22 1 .6755(3) .1728(5) .1440(2) .0669(10) C23 1 .6492(3) .1471(5) .0924(2) .0702(11) C24 1 .5559(3) .1595(4) .07402(14) .0575(9) C25 1 .3177(2) .0602(3) .06374(12) .0434(7) C26 1 .3693(3) -.0550(3) .07098(14) .0547(8) C27 1 .3291(4) -0.1744(4) .0565(2) .0685(12) C28 1 .2384(4) -0.1809(4) .0352(2) .0732(12) C29 1 .1861(4) -.0677(5) .0271(2) .0746(12) C30 1 .2248(3) .0524(4) .0419(2) .0602(9) C31 1 .3695(2) .3095(3) .02455(11) .0399(6) C32 1 .3876(2) .2496(3) -.02213(12) .0457(7) C33 1 .4006(3) .3232(4) -.06657(12) .0535(8) C34 1 .3941(3) .4567(4) -.0645(2) .0678(11) C35 1 .3735(5) .5167(4) -.0188(2) .085(2) C36 1 .3626(3) .4439(4) .0260(2) .0618(10) C37 1 .0837(3) .4609(4) .11061(13) .0589(10) C38 1 .0141(5) .6804(6) .0889(2) .119(3) H38A 1 .0781(5) .7089(6) .0840(2) .080 H38B 1 -.0064(5) .7179(6) .1205(2) .080 C39 1 -.0502(6) .7183(9) .0444(2) .157(4) H39A 1 -.0185(6) .7157(9) .0125(2) .080 H39B 1 -.0764(6) .8040(9) .0490(2) .080 C40 1 -0.1243(4) .6132(9) .0452(3) .133(3) H40A 1 -0.1548(4) .6026(9) .0110(3) .080 H40B 1 -0.1719(4) .6397(9) .0683(3) .080 C41 1 -.0765(4) .4827(8) .0651(2) .131(3) H41A 1 -0.1152(4) .4382(8) .0890(2) .080 H41B 1 -.0637(4) .4258(8) .0367(2) .080 H2 1 .102(3) .400(4) .2353(15) .050(11) H3 1 .012(3) .529(5) .2859(18) .087(15) H4 1 .057(3) .551(4) .3747(17) .076(13) H5 1 .177(4) .431(5) .405(2) .099(17) H6 1 .276(4) .291(5) .3564(19) .086(15) H8 1 .405(3) .409(4) .2761(13) .045(9) H9 1 .559(3) .400(5) .3112(18) .081(14) H10 1 .626(5) .211(6) .329(2) .12(2) H11 1 .530(3) .030(4) .3199(16) .061(13) H12 1 .384(3) .030(4) .2843(13) .047(10) H15 1 .104(4) -0.130(6) .314(2) .096(17) H14 1 .162(3) .067(4) .3176(17) .074(13) H16 1 .121(4) -0.276(6) .241(2) .108(18) H17 1 .196(3) -0.189(4) .1728(19) .076(14) H18 1 .244(3) .033(4) .1674(17) .068(11) H20 1 .465(3) .243(5) .1820(17) .074(12) H21 1 .623(4) .206(5) .215(2) .091(16) H22 1 .739(5) .150(6) .155(2) .12(2) H23 1 .694(3) .128(5) .0654(18) .082(13) H24 1 .542(3) .136(4) .0390(17) .066(11) H26 1 .435(3) -.047(4) .0868(16) .062(11) H27 1 .365(4) -0.241(6) .061(2) .100(18) H28 1 .213(3) -0.255(5) .0226(17) .076(13) H29 1 .138(5) -.074(6) .004(2) .13(2) H30 1 .190(3) .130(5) .0408(16) .070(12) H32 1 .396(3) .155(4) -.0233(14) .055(10) H33 1 .421(3) .270(4) -.0971(16) .068(12) H34 1 .402(3) .509(4) -.0931(16) .064(11) H35 1 .376(4) .607(6) -.014(2) .110(18) H36 1 .357(3) .481(4) .0570(16) .067(12)