#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012203.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_2012203 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1053 _journal_page_last 1055 _publ_section_title ; cis- And trans-influences in cis-[PtCl~2~(SPh~2~)~2~] and trans-[PtCl~2~(SPh~2~)~2~]. ; loop_ _publ_author_name 'Johansson, Maria H.' 'Oskarsson, \%Ake' 'L\"ovqvist, Karin' 'Kiriakidou, Fotini' 'Kapoor, Pramesh' _chemical_formula_moiety 'C24 H20 Cl2 Pt S2' _chemical_formula_sum 'C24 H20 Cl2 Pt S2' _chemical_formula_iupac '[PtCl2 (C12 H10 S)2 ]' _chemical_formula_weight 638.51 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 10.281(2) _cell_length_b 17.244(3) _cell_length_c 26.382(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4676.9(16) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.814 _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 Pt1 .54809(2) .041713(16) .109699(10) .04797(10) Uani d . 1 . . Pt Cl1 .5181(2) .17423(12) .11908(9) .0739(6) Uani d . 1 . . Cl Cl2 .32932(18) .02004(14) .11951(9) .0756(6) Uani d . 1 . . Cl S1 .59436(17) -.08727(10) .10366(7) .0534(4) Uani d . 1 . . S S2 .75958(17) .07588(10) .09557(6) .0485(4) Uani d . 1 . . S C111 .4601(6) -.1448(4) .0828(3) .0495(15) Uani d . 1 . . C C112 .3836(7) -.1871(5) .1149(3) .068(2) Uani d . 1 . . C H112 .3948 -.1835 .1498 .082 Uiso calc R 1 . . H C113 .2889(8) -.2354(5) .0947(3) .074(2) Uani d . 1 . . C H113 .2388 -.2659 .1162 .088 Uiso calc R 1 . . H C114 .2685(8) -.2389(5) .0444(4) .072(2) Uani d . 1 . . C H114 .2027 -.2702 .0314 .086 Uiso calc R 1 . . H C115 .3445(10) -.1966(5) .0125(3) .078(3) Uani d . 1 . . C H115 .3312 -.2000 -.0222 .093 Uiso calc R 1 . . H C116 .4414(9) -.1484(5) .0310(3) .069(2) Uani d . 1 . . C H116 .4926 -.1192 .0091 .083 Uiso calc R 1 . . H C121 .6213(7) -.1204(4) .1669(3) .062(2) Uani d . 1 . . C C122 .7171(8) -.1764(5) .1723(4) .086(3) Uani d . 1 . . C H122 .7636 -.1946 .1445 .103 Uiso calc R 1 . . H C123 .7407(13) -.2040(8) .2200(7) .134(6) Uani d . 1 . . C H123 .8041 -.2418 .2245 .161 Uiso calc R 1 . . H C124 .6734(17) -.1776(9) .2614(5) .140(6) Uani d . 1 . . C H124 .6917 -.1967 .2936 .168 Uiso calc R 1 . . H C125 .5794(14) -.1227(8) .2546(5) .118(4) Uani d . 1 . . C H125 .5339 -.1044 .2826 .142 Uiso calc R 1 . . H C126 .5498(10) -.0935(6) .2068(3) .082(3) Uani d . 1 . . C H126 .4841 -.0571 .2022 .098 Uiso calc R 1 . . H C211 .8472(6) -.0029(4) .0681(3) .0445(14) Uani d . 1 . . C C212 .8198(7) -.0183(4) .0183(3) .0559(17) Uani d . 1 . . C H212 .7604 .0123 .0007 .067 Uiso calc R 1 . . H C213 .8803(8) -.0789(5) -.0056(3) .070(2) Uani d . 1 . . C H213 .8608 -.0901 -.0392 .083 Uiso calc R 1 . . H C214 .9695(8) -.1232(5) .0199(4) .077(3) Uani d . 1 . . C H214 1.0117 -.1636 .0034 .093 Uiso calc R 1 . . H C215 .9961(8) -.1077(5) .0694(4) .076(2) Uani d . 1 . . C H215 1.0563 -.1382 .0866 .091 Uiso calc R 1 . . H C216 .9350(7) -.0472(4) .0948(3) .064(2) Uani d . 1 . . C H216 .9528 -.0369 .1287 .077 Uiso calc R 1 . . H C221 .8409(6) .0916(4) .1540(2) .0492(15) Uani d . 1 . . C C222 .9590(8) .1300(5) .1523(3) .074(2) Uani d . 1 . . C H222 .9930 .1462 .1214 .089 Uiso calc R 1 . . H C223 1.0253(9) .1439(6) .1962(4) .090(3) Uani d . 1 . . C H223 1.1062 .1680 .1953 .108 Uiso calc R 1 . . H C224 .9724(10) .1222(5) .2416(4) .084(3) Uani d . 1 . . C H224 1.0167 .1331 .2715 .100 Uiso calc R 1 . . H C225 .8560(9) .0851(6) .2436(3) .079(2) Uani d . 1 . . C H225 .8209 .0709 .2747 .094 Uiso calc R 1 . . H C226 .7896(7) .0684(5) .1992(3) .0626(19) Uani d . 1 . . C H226 .7110 .0418 .2003 .075 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 Pt1 .04323(14) .05905(16) .04163(15) .01396(11) -.00095(11) .00426(12) Cl1 .0760(13) .0656(12) .0800(14) .0296(10) .0047(10) .0033(10) Cl2 .0427(9) .1050(16) .0791(14) .0149(10) -.0016(9) -.0104(12) S1 .0427(8) .0555(10) .0621(11) .0029(7) .0060(8) .0043(9) S2 .0501(9) .0500(9) .0453(9) .0078(7) .0011(7) .0056(7) C111 .050(4) .053(4) .046(4) .010(3) .000(3) -.002(3) C112 .053(4) .096(6) .056(5) -.005(4) .008(4) -.002(4) C113 .056(5) .092(6) .073(6) -.014(4) .000(4) .000(5) C114 .061(5) .068(5) .086(6) .011(4) -.021(5) -.011(5) C115 .101(7) .075(5) .058(5) .017(5) -.027(5) -.008(4) C116 .089(6) .060(5) .058(5) .010(4) -.002(4) .007(4) C121 .049(4) .061(4) .077(5) -.011(3) -.019(4) .017(4) C122 .062(5) .071(5) .124(8) .003(4) -.025(5) .019(6) C123 .106(9) .121(10) .176(14) -.013(8) -.077(10) .073(11) C124 .164(15) .151(13) .104(10) -.042(11) -.079(10) .064(10) C125 .147(11) .132(10) .076(7) -.033(9) -.026(7) .025(7) C126 .093(6) .093(6) .060(5) -.009(5) -.008(5) .016(5) C211 .041(3) .043(3) .050(4) .001(3) .006(3) .004(3) C212 .048(4) .064(4) .055(4) -.008(3) .001(3) -.003(3) C213 .064(5) .077(5) .068(5) -.011(4) .015(4) -.018(4) C214 .068(5) .058(5) .106(8) -.004(4) .018(5) -.025(5) C215 .062(5) .068(5) .098(7) .018(4) -.003(5) .002(5) C216 .062(5) .063(4) .067(5) .014(4) .002(4) .009(4) C221 .050(4) .055(4) .043(4) .010(3) -.003(3) .001(3) C222 .078(5) .091(6) .053(5) -.012(5) -.004(4) -.002(4) C223 .076(6) .114(8) .081(7) -.026(6) -.011(5) -.005(6) C224 .091(7) .091(6) .069(6) .014(6) -.025(5) -.015(5) C225 .084(6) .105(7) .047(5) .024(6) .000(4) .006(5) C226 .055(4) .082(5) .051(4) .004(4) -.001(3) .003(4) 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 Pt1 S1 . 2.2801(19) Yes Pt1 S2 . 2.2832(18) Yes Pt1 Cl1 . 2.319(2) Yes Pt1 Cl2 . 2.295(2) Yes S1 C111 . 1.787(7) Yes S1 C121 . 1.785(8) Yes S2 C211 . 1.785(6) Yes S2 C221 . 1.776(7) Yes C111 C112 . 1.368(10) ? C111 C116 . 1.379(10) ? C112 C113 . 1.389(11) ? C113 C114 . 1.345(12) ? C114 C115 . 1.360(12) ? C115 C116 . 1.385(12) ? C121 C126 . 1.364(12) ? C121 C122 . 1.387(11) ? C122 C123 . 1.366(16) ? C123 C124 . 1.37(2) ? C124 C125 . 1.364(19) ? C125 C126 . 1.393(14) ? C211 C212 . 1.370(9) ? C211 C216 . 1.376(10) ? C212 C213 . 1.370(10) ? C213 C214 . 1.370(12) ? C214 C215 . 1.360(13) ? C215 C216 . 1.391(11) ? C221 C226 . 1.364(10) ? C221 C222 . 1.383(10) ? C222 C223 . 1.367(12) ? C223 C224 . 1.366(13) ? C224 C225 . 1.358(13) ? C225 C226 . 1.385(11) ? C112 H112 . .93 ? C113 H113 . .93 ? C114 H114 . .93 ? C115 H115 . .93 ? C116 H116 . .93 ? C122 H122 . .93 ? C123 H123 . .93 ? C124 H124 . .93 ? C125 H125 . .93 ? C126 H126 . .93 ? C212 H212 . .93 ? C213 H213 . .93 ? C214 H214 . .93 ? C215 H215 . .93 ? C216 H216 . .93 ? C222 H222 . .93 ? C223 H223 . .93 ? C224 H224 . .93 ? C225 H225 . .93 ? C226 H226 . .93 ?