#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006123.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_2006123 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 562 _journal_page_last 565 _publ_section_title ; Arene-Arene Stacking in cis-Bis[2-(2-thienyl-C^3^)pyridine-N]platinum(II) ; _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 'Breu, Josef' 'Range, Klaus-J\"urgen' 'von Zelewsky, Alex ' 'Yersin, Hartmut' _chemical_formula_sum ' C18 H12 N2 Pt S2' _chemical_formula_iupac '[Pt (C9 H6 N1 S1)2]' _chemical_formula_weight 515.52 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 9.320(2) _cell_length_b 9.9726(14) _cell_length_c 17.203(4) _cell_angle_alpha 90 _cell_angle_beta 104.831(15) _cell_angle_gamma 90 _cell_volume 1545.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.215 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0265 _refine_ls_wR_factor_obs .0714 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Pt .07651(2) .88350(2) .086390(10) .04310(10) Uani 1.000 S23 .2520(2) 1.1536(2) .29496(12) .0665(6) Uani 1.000 S43 .3132(2) .6021(2) -.03822(13) .0674(7) Uani 1.000 N11 -.0848(5) .9944(5) .1310(3) .0477(17) Uani 1.000 N31 -.0587(5) .7684(5) -.0118(3) .0490(17) Uani 1.000 C12 -.0216(7) 1.0799(6) .1919(4) .0495(17) Uani 1.000 C13 -.1060(7) 1.1667(7) .2255(4) .061(2) Uani 1.000 C14 -.2571(8) 1.1646(8) .1984(5) .066(3) Uani 1.000 C15 -.3225(8) 1.0776(7) .1390(5) .067(3) Uani 1.000 C16 -.2334(7) .9946(7) .1061(5) .060(2) Uani 1.000 C21 .2077(6) .9793(6) .1789(4) .0514(19) Uani 1.000 C22 .1381(7) 1.0682(6) .2171(4) .054(2) Uani 1.000 C24 .4013(8) 1.0672(8) .2797(5) .064(3) Uani 1.000 C25 .3636(7) .9812(7) .2192(4) .058(2) Uani 1.000 C32 .0195(7) .6763(6) -.0425(4) .051(2) Uani 1.000 C33 -.0466(9) .5876(8) -.1005(5) .069(3) Uani 1.000 C34 -.1978(9) .5904(9) -.1313(6) .076(3) Uani 1.000 C35 -.2782(8) .6887(9) -.1044(5) .074(3) Uani 1.000 C36 -.2046(7) .7734(8) -.0459(4) .062(2) Uani 1.000 C41 .2327(6) .7841(6) .0498(4) .0482(17) Uani 1.000 C42 .1778(7) .6884(6) -.0065(4) .0520(19) Uani 1.000 C44 .4455(7) .6915(8) .0231(5) .069(3) Uani 1.000 C45 .3915(7) .7851(7) .0662(4) .059(2) Uani 1.000 H13 -.0598(7) 1.2256(7) .2661(4) .0740 Uiso 1.000 H14 -.3147(8) 1.2222(8) .2203(5) .0790 Uiso 1.000 H15 -.4253(8) 1.0737(7) .1206(5) .0800 Uiso 1.000 H16 -.2791(7) .9365(7) .0649(5) .0720 Uiso 1.000 H24 .4981(8) 1.0793(8) .3104(5) .0770 Uiso 1.000 H25 .4324(7) .9263(7) .2040(4) .0700 Uiso 1.000 H33 .0105(9) .5251(8) -.1193(5) .0830 Uiso 1.000 H34 -.2450(9) .5276(9) -.1692(6) .0910 Uiso 1.000 H35 -.3801(8) .6966(9) -.1259(5) .0890 Uiso 1.000 H36 -.2594(7) .8394(8) -.0283(4) .0740 Uiso 1.000 H44 .5462(7) .6791(8) .0276(5) .0830 Uiso 1.000 H45 .4516(7) .8435(7) .1024(4) .0700 Uiso 1.000 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 Pt .0457(2) .0401(2) .0452(2) .00290(10) .01490(10) .00050(10) S23 .0751(11) .0679(11) .0522(9) .0013(9) .0083(8) -.0149(9) S43 .0787(12) .0608(11) .0670(11) .0231(8) .0266(10) -.0032(8) N11 .053(3) .046(3) .049(3) .003(2) .022(2) .006(2) N31 .057(3) .050(3) .044(3) .001(2) .020(2) -.003(2) C12 .058(3) .044(3) .049(3) .005(3) .018(3) .010(3) C13 .070(4) .053(4) .063(4) .011(3) .020(3) -.011(3) C14 .080(5) .055(4) .072(5) .011(3) .035(4) -.006(4) C15 .055(4) .062(4) .087(5) .009(3) .025(4) .001(4) C16 .051(3) .058(4) .073(4) .001(3) .018(3) -.011(3) C21 .057(3) .049(4) .052(3) .003(3) .021(3) .004(3) C22 .065(4) .045(4) .052(4) .002(3) .016(3) .007(3) C24 .062(4) .072(5) .057(4) -.003(3) .012(3) -.005(4) C25 .051(3) .067(4) .054(4) .004(3) .008(3) -.010(3) C32 .062(4) .040(3) .052(4) -.001(3) .018(3) .003(3) C33 .073(4) .066(4) .067(5) .004(4) .017(4) -.021(4) C34 .076(5) .084(5) .069(5) -.025(4) .021(4) -.017(4) C35 .058(4) .100(7) .064(5) -.010(4) .013(4) -.004(4) C36 .049(3) .079(5) .057(4) -.001(3) .012(3) -.013(3) C41 .054(3) .043(3) .048(3) .001(2) .014(3) .005(3) C42 .060(3) .047(4) .052(3) .012(3) .020(3) .000(3) C44 .059(4) .082(5) .068(4) .023(3) .020(3) .015(4) C45 .048(3) .070(4) .059(4) .015(3) .015(3) -.003(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt N11 . . 2.159(5) yes Pt N31 . . 2.161(5) yes Pt C21 . . 1.986(6) yes Pt C41 . . 1.992(6) yes S23 C22 . . 1.708(7) yes S23 C24 . . 1.713(8) yes S43 C42 . . 1.727(7) yes S43 C44 . . 1.662(8) yes N11 C12 . . 1.362(8) yes N11 C16 . . 1.341(9) yes N31 C32 . . 1.360(8) yes N31 C36 . . 1.337(8) yes C12 C13 . . 1.391(9) no C12 C22 . . 1.444(10) no C13 C14 . . 1.366(10) no C14 C15 . . 1.360(11) no C15 C16 . . 1.391(10) no C21 C22 . . 1.363(9) no C21 C25 . . 1.441(9) no C24 C25 . . 1.325(11) no C32 C33 . . 1.358(10) no C32 C42 . . 1.452(10) no C33 C34 . . 1.373(12) no C34 C35 . . 1.384(12) no C35 C36 . . 1.358(11) no C41 C42 . . 1.363(9) no C41 C45 . . 1.434(9) no C44 C45 . . 1.366(10) no C13 H13 . . .930(10) no C14 H14 . . .929(11) no C15 H15 . . .930(11) no C16 H16 . . .930(11) no C24 H24 . . .929(11) no C25 H25 . . .930(10) no C33 H33 . . .930(12) no C34 H34 . . .930(13) no C35 H35 . . .930(11) no C36 H36 . . .930(10) no C44 H44 . . .930(10) no C45 H45 . . .929(10) no