#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012087.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_2012087 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 787 _journal_page_last 789 _publ_section_title ; (2-Thioxo-1,3-dithiole-4,5-dithiolato-S,S')diphenylplumbane at 295 K and (2-thioxo-1,3-dithiole-4,5-dithiolato-S,S')diphenylstannane at 150 K ; loop_ _publ_author_name 'Skakle, Janet M. S.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' _chemical_formula_moiety 'C15 H10 S5 Sn' _chemical_formula_sum 'C15 H10 S5 Sn' _chemical_formula_iupac '[Sn (C3 S5) (C6 H5)2]' _chemical_formula_weight 469.23 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 17.3574(5) _cell_length_b 9.2270(2) _cell_length_c 10.3775(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1662.03(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.875 _diffrn_ambient_temperature 150(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 Sn1 .101604(10) .16708(2) -.01258(3) .01963(8) Uani d . 1 . . Sn S1 .15889(5) .22305(10) .20630(8) .02618(18) Uani d . 1 . . S S2 .20835(5) .30346(10) -.10939(9) .02471(19) Uani d . 1 . . S C1 .2330(2) .3346(3) .1525(4) .0195(7) Uani d . 1 . . C C2 .25333(18) .3662(4) .0302(3) .0195(7) Uani d . 1 . . C S3 .28947(5) .41349(9) .27232(7) .02238(18) Uani d . 1 . . S S4 .33083(5) .48353(9) .01353(7) .0260(2) Uani d . 1 . . S C3 .34947(19) .5097(4) .1743(3) .0239(7) Uani d . 1 . . C S5 .42116(5) .61976(11) .22192(8) .0286(2) Uani d . 1 . . S C4 .10113(16) -.0625(4) .0153(3) .0209(8) Uani d . 1 . . C C5 .1555(2) -.1267(4) .0932(3) .0237(7) Uani d . 1 . . C H5 .1917 -.0683 .1383 .028 Uiso calc R 1 . . H C6 .1577(2) -.2763(4) .1062(4) .0328(9) Uani d . 1 . . C H6 .1970 -.3205 .1564 .039 Uiso calc R 1 . . H C7 .1024(2) -.3614(5) .0455(5) .0368(10) Uani d . 1 . . C H7 .1033 -.4638 .0551 .044 Uiso calc R 1 . . H C8 .0463(2) -.2964(4) -.0288(4) .0339(9) Uani d . 1 . . C H8 .0076 -.3538 -.0687 .041 Uiso calc R 1 . . H C9 .0463(2) -.1474(4) -.0455(3) .0260(8) Uani d . 1 . . C H9 .0086 -.1032 -.0988 .031 Uiso calc R 1 . . H C10 -.00310(17) .2880(3) -.0017(4) .0211(6) Uani d . 1 . . C C11 -.0392(2) .3451(4) -.1098(4) .0259(9) Uani d . 1 . . C H11 -.0193 .3254 -.1933 .031 Uiso calc R 1 . . H C12 -.1045(2) .4312(5) -.0957(4) .0327(10) Uani d . 1 . . C H12 -.1289 .4710 -.1697 .039 Uiso calc R 1 . . H C13 -.1338(2) .4585(4) .0237(4) .0330(9) Uani d . 1 . . C H13 -.1782 .5179 .0324 .040 Uiso calc R 1 . . H C14 -.0995(2) .4010(5) .1318(5) .0418(11) Uani d . 1 . . C H14 -.1208 .4187 .2146 .050 Uiso calc R 1 . . H C15 -.0337(2) .3168(4) .1186(4) .0313(10) Uani d . 1 . . C H15 -.0094 .2785 .1933 .038 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 Sn1 .02078(12) .01665(12) .02147(13) .00217(8) -.00251(10) -.00229(10) S1 .0325(5) .0270(4) .0190(4) -.0096(4) -.0022(3) -.0003(4) S2 .0286(5) .0293(5) .0162(4) -.0022(4) -.0007(3) -.0030(3) C1 .0190(18) .0171(18) .0224(18) .0023(12) -.0013(14) -.0032(12) C2 .0183(17) .0192(17) .0211(17) -.0005(14) -.0018(12) -.0017(13) S3 .0245(4) .0247(4) .0180(4) -.0053(3) .0001(3) -.0032(3) S4 .0270(4) .0307(5) .0204(5) -.0052(4) .0024(3) -.0024(3) C3 .0237(18) .0210(18) .0271(18) .0003(15) .0012(13) -.0017(13) S5 .0290(5) .0344(5) .0225(4) -.0116(4) .0057(4) -.0064(4) C4 .0212(17) .0141(16) .027(2) .0018(11) .0057(12) -.0044(13) C5 .0240(18) .0205(18) .0266(18) .0004(15) .0018(14) -.0021(15) C6 .042(2) .021(2) .036(2) .0039(17) .0010(17) .0034(17) C7 .052(3) .019(2) .039(2) -.0010(16) .0072(17) .0031(18) C8 .038(2) .0292(19) .034(2) -.0146(16) .0032(19) -.0129(19) C9 .0253(18) .0257(18) .027(2) -.0032(14) .0045(13) -.0054(13) C10 .0212(15) .0152(14) .0268(18) -.0008(12) .0009(14) .0002(16) C11 .025(2) .029(2) .023(2) .0036(15) -.0013(15) -.0049(14) C12 .028(2) .028(2) .042(3) .0066(15) -.0080(15) -.0036(18) C13 .0211(18) .033(2) .045(3) .0076(15) .0022(16) -.0079(16) C14 .035(3) .047(3) .043(3) .0057(18) .0156(17) -.005(2) C15 .030(2) .035(2) .029(2) .0041(16) .0048(17) .0053(16) 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 Sn1 C10 . 2.135(3) ? Sn1 C4 . 2.138(3) ? Sn1 S2 . 2.4547(10) ? Sn1 S1 . 2.5327(9) ? Sn1 S5 4_544 2.8174(9) ? Sn1 S5 3_455 4.7683(10) ? S1 C1 . 1.740(4) ? S2 C2 . 1.745(3) ? C1 C2 . 1.349(5) ? C1 S3 . 1.742(4) ? C2 S4 . 1.735(3) ? S3 C3 . 1.705(3) ? S4 C3 . 1.717(3) ? C3 S5 . 1.681(3) ? S5 Sn1 4 2.8175(9) ? C4 C5 . 1.377(5) ? C4 C9 . 1.383(5) ? C5 C6 . 1.387(4) ? C5 H5 . .9500 ? C6 C7 . 1.392(6) ? C6 H6 . .9500 ? C7 C8 . 1.379(6) ? C7 H7 . .9500 ? C8 C9 . 1.386(5) ? C8 H8 . .9500 ? C9 H9 . .9500 ? C10 C15 . 1.383(6) ? C10 C11 . 1.389(5) ? C11 C12 . 1.393(5) ? C11 H11 . .9500 ? C12 C13 . 1.363(6) ? C12 H12 . .9500 ? C13 C14 . 1.375(6) ? C13 H13 . .9500 ? C14 C15 . 1.389(6) ? C14 H14 . .9500 ? C15 H15 . .9500 ?