#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008281.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_2008281
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  363
_journal_page_last  365
_publ_section_title
;
(Z)- and (E)-1-methylthio-1-triphenylstannyl-2-phenylethene
;
loop_
_publ_author_name
  'Bruhn, Clemens'
  'Steinborn, Dirk'
  "L\'ebl, Tom\'a\<s"
  "Hole\<cek, Jaroslav"
_chemical_formula_moiety  'C27 H24 S Sn'
_chemical_formula_sum  'C27 H24 S Sn'
_chemical_formula_iupac  '[Sn (C6 H5)3 (C9 H9 S)]'
_chemical_formula_weight  499.21
_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  9.5512(8)
_cell_length_b  11.0433(8)
_cell_length_c  12.3793(10)
_cell_angle_alpha  83.380(8)
_cell_angle_beta  81.737(8)
_cell_angle_gamma  67.018(7)
_cell_volume  1187.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.397
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.051
_refine_ls_wR_factor_obs  0.132
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.3474(9) 0.2286(7) 0.2199(6) 0.056(2) Uani d . 1 . C
  C2 0.2416(10) 0.3049(8) 0.1540(6) 0.061(2) Uani d . 1 . C
  H2 0.215(9)  0.397(8)  0.144(6)  0.07(2)  Uiso d . 1 . H
  C3 0.1654(10) 0.2672(8) 0.0739(6) 0.064(2) Uani d . 1 . C
  C4 0.2386(12) 0.1614(10) 0.0130(7) 0.075(2) Uani d . 1 . C
  H4 0.3424(12) 0.1124(10) 0.0164(7) 0.08(3)  Uiso calc R 1 . H
  C5 0.1568(16) 0.1259(13) -0.0557(9) 0.103(4) Uani d . 1 . C
  H5 0.2068(16) 0.0512(13) -0.0951(9) 0.10(4)  Uiso calc R 1 . H
  C6 0.0075(16) 0.1980(15) -0.0655(10) 0.107(4) Uani d . 1 . C
  H6 -0.0460(16) 0.1726(15) -0.1095(10) 0.19(7)  Uiso calc R 1 . H
  C7 -0.0632(13) 0.3094(13) -0.0089(9) 0.098(3) Uani d . 1 . C
  H7 -0.1645(13) 0.3629(13) -0.0176(9) 0.10(4)  Uiso calc R 1 . H
  C8 0.0145(11) 0.3433(9) 0.0609(8) 0.077(2) Uani d . 1 . C
  H8 -0.0358(11) 0.4185(9) 0.0997(8) 0.08(3)  Uiso calc R 1 . H
  C9 0.4879(16) -0.0049(10) 0.3457(10) 0.108(4) Uani d . 1 . C
  H9A 0.5673(16) -0.0911(10) 0.3401(10) 0.162 Uiso calc R 1 . H
  H9B 0.4044(16) -0.0101(10) 0.3969(10) 0.162 Uiso calc R 1 . H
  H9C 0.5274(16) 0.0534(10) 0.3706(10) 0.162 Uiso calc R 1 . H
  C10 0.6721(9) 0.2225(7) 0.3342(7) 0.064(2) Uani d . 1 . C
  C11 0.7706(11) 0.1733(10) 0.2435(8) 0.082(3) Uani d . 1 . C
  H11 0.7313(11) 0.1795(10) 0.1777(8) 0.11(4)  Uiso calc R 1 . H
  C12 0.9245(14) 0.1157(11) 0.2475(11) 0.098(3) Uani d . 1 . C
  H12 0.9893(14) 0.0806(11) 0.1856(11) 0.11(4)  Uiso calc R 1 . H
  C13 0.9821(14) 0.1098(12) 0.3416(13) 0.105(4) Uani d . 1 . C
  H13 1.0875(14) 0.0743(12) 0.3437(13) 0.09(3)  Uiso calc R 1 . H
  C14 0.8889(15) 0.1547(14) 0.4333(14) 0.129(5) Uani d . 1 . C
  H14 0.9307(15) 0.1478(14) 0.4982(14) 0.16(6)  Uiso calc R 1 . H
  C15 0.7315(13) 0.2111(10) 0.4317(9) 0.088(3) Uani d . 1 . C
  H15 0.6672(13) 0.2406(10) 0.4952(9) 0.09(3)  Uiso calc R 1 . H
  C16 0.4057(9) 0.5147(7) 0.2443(6) 0.060(2) Uani d . 1 . C
  C17 0.4946(14) 0.5253(10) 0.1471(9) 0.096(3) Uani d . 1 . C
  H17 0.5625(14) 0.4495(10) 0.1144(9) 0.09(3)  Uiso calc R 1 . H
  C18 0.4826(16) 0.6475(13) 0.0991(10) 0.107(4) Uani d . 1 . C
  H18 0.5407(16) 0.6531(13) 0.0330(10) 0.14(5)  Uiso calc R 1 . H
  C19 0.3905(17) 0.7562(11) 0.1451(11) 0.108(4) Uani d . 1 . C
  H19 0.3875(17) 0.8372(11) 0.1124(11) 0.15(5)  Uiso calc R 1 . H
  C20 0.3020(15) 0.7526(10) 0.2372(11) 0.102(3) Uani d . 1 . C
  H20 0.2344(15) 0.8306(10) 0.2670(11) 0.11(4)  Uiso calc R 1 . H
  C21 0.3105(11) 0.6331(9) 0.2884(8) 0.079(2) Uani d . 1 . C
  H21 0.2509(11) 0.6315(9) 0.3545(8) 0.10(4)  Uiso calc R 1 . H
  C22 0.3029(9) 0.3473(8) 0.4802(6) 0.063(2) Uani d . 1 . C
  C23 0.1970(14) 0.2902(14) 0.5094(10) 0.110(4) Uani d . 1 . C
  H23 0.1788(14) 0.2432(14) 0.4590(10) 0.13(5)  Uiso calc R 1 . H
  C24 0.1163(16) 0.3019(17) 0.6140(12) 0.133(5) Uani d . 1 . C
  H24 0.0474(16) 0.2605(17) 0.6338(12) 0.20(8)  Uiso calc R 1 . H
  C25 0.1395(18) 0.3743(15) 0.6866(10) 0.125(5) Uani d . 1 . C
  H25 0.0828(18) 0.3853(15) 0.7550(10) 0.15(5)  Uiso calc R 1 . H
  C26 0.2434(17) 0.4301(17) 0.6603(10) 0.128(5) Uani d . 1 . C
  H26 0.2603(17) 0.4780(17) 0.7107(10) 0.17(6)  Uiso calc R 1 . H
  C27 0.3256(15) 0.4157(13) 0.5569(8) 0.104(4) Uani d . 1 . C
  H27 0.3981(15) 0.4536(13) 0.5395(8) 0.21(8)  Uiso calc R 1 . H
  S 0.4227(3) 0.0558(2) 0.2161(2) 0.0844(7) Uani d . 1 . S
  Sn 0.43008(6) 0.32556(5) 0.32163(4) 0.0552(3) Uani d . 1 . Sn
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
  C1 0.062(5) 0.056(4) 0.057(4) -0.029(3) -0.005(3) -0.009(3)
  C2 0.075(5) 0.052(4) 0.058(4) -0.028(4) -0.006(4) -0.005(3)
  C3 0.072(6) 0.066(5) 0.058(4) -0.033(4) -0.008(4) -0.001(4)
  C4 0.078(7) 0.088(6) 0.071(5) -0.038(5) -0.013(4) -0.017(4)
  C5 0.125(11) 0.125(9) 0.083(7) -0.062(8) -0.020(6) -0.036(6)
  C6 0.096(9) 0.156(12) 0.095(8) -0.067(9) -0.025(7) -0.022(8)
  C7 0.076(7) 0.127(9) 0.091(7) -0.043(7) -0.028(6) 0.027(7)
  C8 0.081(7) 0.070(5) 0.080(6) -0.027(5) -0.019(5) 0.005(4)
  C9 0.154(11) 0.069(6) 0.113(8) -0.047(7) -0.068(8) 0.026(6)
  C10 0.065(5) 0.057(4) 0.073(5) -0.027(4) -0.008(4) -0.007(4)
  C11 0.071(6) 0.090(6) 0.078(6) -0.024(5) -0.003(5) -0.005(5)
  C12 0.083(8) 0.094(7) 0.114(9) -0.036(6) 0.010(7) -0.016(7)
  C13 0.064(7) 0.091(7) 0.160(13) -0.025(6) -0.004(8) -0.038(8)
  C14 0.083(9) 0.146(12) 0.159(13) -0.021(8) -0.056(9) -0.044(10)
  C15 0.085(8) 0.097(7) 0.086(7) -0.030(6) -0.030(5) -0.016(5)
  C16 0.067(5) 0.061(4) 0.064(4) -0.031(4) -0.017(4) -0.008(3)
  C17 0.125(9) 0.071(6) 0.095(7) -0.049(6) 0.019(6) -0.011(5)
  C18 0.156(11) 0.107(9) 0.084(7) -0.087(8) 0.004(7) 0.004(6)
  C19 0.169(13) 0.076(7) 0.108(9) -0.071(8) -0.049(9) 0.014(6)
  C20 0.134(10) 0.056(5) 0.117(9) -0.029(6) -0.032(8) -0.014(6)
  C21 0.078(6) 0.072(6) 0.085(6) -0.022(5) -0.017(5) -0.012(4)
  C22 0.066(5) 0.066(4) 0.062(4) -0.032(4) 0.001(4) -0.007(3)
  C23 0.101(9) 0.154(11) 0.102(8) -0.080(8) 0.031(7) -0.047(8)
  C24 0.119(11) 0.199(16) 0.116(10) -0.107(11) 0.040(8) -0.037(10)
  C25 0.147(13) 0.146(12) 0.085(8) -0.072(10) 0.042(8) -0.032(8)
  C26 0.153(13) 0.192(15) 0.072(7) -0.100(12) 0.014(7) -0.045(8)
  C27 0.124(9) 0.156(11) 0.069(6) -0.097(9) 0.015(6) -0.031(6)
  S 0.101(2) 0.0531(11) 0.102(2) -0.0233(11) -0.0354(14) -0.0109(11)
  Sn 0.0619(4) 0.0561(4) 0.0536(4) -0.0278(3) -0.0066(2) -0.0067(2)
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
  C1 C2 . 1.345(11) y
  C1 S . 1.761(7) y
  C1 Sn . 2.148(7) y
  C2 C3 . 1.493(12) ?
  C2 H2 . 0.95(8) ?
  C3 C4 . 1.355(12) ?
  C3 C8 . 1.378(13) ?
  C4 C5 . 1.413(14) ?
  C4 H4 . 0.93 ?
  C5 C6 . 1.35(2) ?
  C5 H5 . 0.93 ?
  C6 C7 . 1.37(2) ?
  C6 H6 . 0.93 ?
  C7 C8 . 1.384(15) ?
  C7 H7 . 0.93 ?
  C8 H8 . 0.93 ?
  C9 S . 1.769(10) y
  C9 H9A . 0.96 ?
  C9 H9B . 0.96 ?
  C9 H9C . 0.96 ?
  C10 C11 . 1.370(12) ?
  C10 C15 . 1.378(12) ?
  C10 Sn . 2.162(8) y
  C11 C12 . 1.361(15) ?
  C11 H11 . 0.93 ?
  C12 C13 . 1.34(2) ?
  C12 H12 . 0.93 ?
  C13 C14 . 1.35(2) ?
  C13 H13 . 0.93 ?
  C14 C15 . 1.39(2) ?
  C14 H14 . 0.93 ?
  C15 H15 . 0.93 ?
  C16 C21 . 1.388(12) ?
  C16 C17 . 1.390(12) ?
  C16 Sn . 2.135(8) y
  C17 C18 . 1.380(14) ?
  C17 H17 . 0.93 ?
  C18 C19 . 1.31(2) ?
  C18 H18 . 0.93 ?
  C19 C20 . 1.32(2) ?
  C19 H19 . 0.93 ?
  C20 C21 . 1.374(14) ?
  C20 H20 . 0.93 ?
  C21 H21 . 0.93 ?
  C22 C27 . 1.367(13) ?
  C22 C23 . 1.375(13) ?
  C22 Sn . 2.141(7) y
  C23 C24 . 1.40(2) ?
  C23 H23 . 0.93 ?
  C24 C25 . 1.36(2) ?
  C24 H24 . 0.93 ?
  C25 C26 . 1.35(2) ?
  C25 H25 . 0.93 ?
  C26 C27 . 1.393(15) ?
  C26 H26 . 0.93 ?
  C27 H27 . 0.93 ?
_cod_database_code 2008281