#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008280.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_2008280
_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
;
_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
  '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  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'
_cell_length_a  10.190(9)
_cell_length_b  19.104(9)
_cell_length_c  12.808(9)
_cell_angle_alpha  90
_cell_angle_beta  110.67(6)
_cell_angle_gamma  90.00
_cell_volume  2333(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.421
_diffrn_ambient_temperature  298(2)
_refine_ls_R_factor_obs  0.044
_refine_ls_wR_factor_obs  0.094
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 -0.0122(4) 0.1220(2) 0.4878(3) 0.0516(8) Uani d . 1 . C
  C2 0.0898(4) 0.1076(2) 0.5840(3) 0.0592(9) Uani d . 1 . C
  H2 0.055(4)  0.0808(18) 0.643(3)  0.049(9) Uiso d . 1 . H
  C3 0.2344(4) 0.1336(2) 0.6210(3) 0.0561(9) Uani d . 1 . C
  C4 0.2632(5) 0.2046(2) 0.6224(3) 0.0665(11) Uani d . 1 . C
  H4 0.1897(5) 0.2366(2) 0.5986(3) 0.087(16) Uiso calc R 1 . H
  C5 0.4007(6) 0.2283(3) 0.6591(4) 0.0810(15) Uani d . 1 . C
  H5 0.4190(6) 0.2759(3) 0.6581(4) 0.12(2)  Uiso calc R 1 . H
  C6 0.5094(6) 0.1819(3) 0.6966(4) 0.092(2) Uani d . 1 . C
  H6 0.6015(6) 0.1979(3) 0.7212(4) 0.082(14) Uiso calc R 1 . H
  C7 0.4821(5) 0.1112(3) 0.6980(4) 0.0838(15) Uani d . 1 . C
  H7 0.5559(5) 0.0796(3) 0.7238(4) 0.12(2)  Uiso calc R 1 . H
  C8 0.3463(5) 0.0877(2) 0.6616(3) 0.0690(12) Uani d . 1 . C
  H8 0.3289(5) 0.0401(2) 0.6641(3) 0.089(16) Uiso calc R 1 . H
  C9 -0.1889(6) 0.0521(3) 0.5784(4) 0.094(2) Uani d . 1 . C
  H9A -0.2839(6) 0.0401(3) 0.5690(4) 0.12(2)  Uiso calc R 1 . H
  H9B -0.1515(6) 0.0827(3) 0.6414(4) 0.092(17) Uiso calc R 1 . H
  H9C -0.1332(6) 0.0103(3) 0.5906(4) 0.12(2)  Uiso calc R 1 . H
  C10 -0.1633(4) 0.1559(2) 0.2026(3) 0.0534(9) Uani d . 1 . C
  C11 -0.2234(5) 0.0903(2) 0.1761(3) 0.0674(11) Uani d . 1 . C
  H11 -0.1848(5) 0.0528(2) 0.2232(3) 0.083(15) Uiso calc R 1 . H
  C12 -0.3402(6) 0.0792(3) 0.0805(4) 0.087(2) Uani d . 1 . C
  H12 -0.3805(6) 0.0350(3) 0.0645(4) 0.11(2)  Uiso calc R 1 . H
  C13 -0.3952(5) 0.1340(4) 0.0105(4) 0.095(2) Uani d . 1 . C
  H13 -0.4723(5) 0.1268(4) -0.0543(4) 0.14(3)  Uiso calc R 1 . H
  C14 -0.3381(6) 0.1992(3) 0.0344(4) 0.093(2) Uani d . 1 . C
  H14 -0.3776(6) 0.2363(3) -0.0132(4) 0.100(17) Uiso calc R 1 . H
  C15 -0.2211(5) 0.2103(3) 0.1297(3) 0.0713(12) Uani d . 1 . C
  H15 -0.1814(5) 0.2547(3) 0.1445(3) 0.070(13) Uiso calc R 1 . H
  C16 0.0295(4) 0.2857(2) 0.3714(3) 0.0491(8) Uani d . 1 . C
  C17 0.1404(6) 0.3247(2) 0.3634(3) 0.0638(11) Uani d . 1 . C
  H17 0.2139(6) 0.3024(2) 0.3498(3) 0.069(12) Uiso calc R 1 . H
  C18 0.1419(6) 0.3966(2) 0.3756(4) 0.0768(14) Uani d . 1 . C
  H18 0.2166(6) 0.4222(2) 0.3696(4) 0.070(13) Uiso calc R 1 . H
  C19 0.0368(7) 0.4308(2) 0.3960(4) 0.0802(15) Uani d . 1 . C
  H19 0.0398(7) 0.4792(2) 0.4040(4) 0.103(17) Uiso calc R 1 . H
  C20 -0.0737(6) 0.3935(3) 0.4048(4) 0.0787(14) Uani d . 1 . C
  H20 -0.1464(6) 0.4164(3) 0.4187(4) 0.12(2)  Uiso calc R 1 . H
  C21 -0.0759(5) 0.3215(2) 0.3926(4) 0.0649(11) Uani d . 1 . C
  H21 -0.1510(5) 0.2965(2) 0.3988(4) 0.068(13) Uiso calc R 1 . H
  C22 0.1941(4) 0.1362(2) 0.3127(3) 0.0461(7) Uani d . 1 . C
  C23 0.1745(5) 0.1040(2) 0.2121(3) 0.0664(11) Uani d . 1 . C
  H23 0.0842(5) 0.0997(2) 0.1600(3) 0.090(16) Uiso calc R 1 . H
  C24 0.2858(6) 0.0782(3) 0.1877(4) 0.0840(15) Uani d . 1 . C
  H24 0.2696(6) 0.0559(3) 0.1198(4) 0.12(2)  Uiso calc R 1 . H
  C25 0.4198(5) 0.0848(3) 0.2611(4) 0.0779(13) Uani d . 1 . C
  H25 0.4949(5) 0.0669(3) 0.2445(4) 0.098(18) Uiso calc R 1 . H
  C26 0.4408(6) 0.1186(3) 0.3601(4) 0.088(2) Uani d . 1 . C
  H26 0.5315(6) 0.1242(3) 0.4109(4) 0.12(2)  Uiso calc R 1 . H
  C27 0.3312(5) 0.1439(3) 0.3849(3) 0.0716(12) Uani d . 1 . C
  H27 0.3485(5) 0.1672(3) 0.4522(3) 0.12(2)  Uiso calc R 1 . H
  S -0.18538(11) 0.09533(6) 0.45552(9) 0.0663(3) Uani d . 1 . S
  Sn 0.01805(2) 0.175168(12) 0.34805(2) 0.04560(11) 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 0.049(2) 0.057(2) 0.052(2) -0.001(2) 0.0213(15) 0.0036(14)
  C2 0.053(2) 0.071(2) 0.056(2) -0.003(2) 0.023(2) 0.009(2)
  C3 0.052(2) 0.072(2) 0.045(2) -0.006(2) 0.0174(15) 0.000(2)
  C4 0.072(3) 0.070(2) 0.055(2) -0.004(2) 0.019(2) -0.003(2)
  C5 0.089(4) 0.082(3) 0.067(3) -0.027(3) 0.021(2) -0.012(2)
  C6 0.065(3) 0.134(5) 0.064(3) -0.036(3) 0.009(2) 0.002(3)
  C7 0.054(3) 0.110(4) 0.076(3) -0.005(3) 0.009(2) 0.013(3)
  C8 0.056(3) 0.076(3) 0.067(2) -0.003(2) 0.012(2) 0.009(2)
  C9 0.075(4) 0.127(5) 0.087(3) -0.026(4) 0.037(3) 0.025(3)
  C10 0.044(2) 0.065(2) 0.050(2) 0.010(2) 0.0151(15) -0.002(2)
  C11 0.059(3) 0.081(3) 0.061(2) -0.005(2) 0.020(2) -0.004(2)
  C12 0.068(3) 0.118(4) 0.070(3) -0.019(3) 0.018(2) -0.023(3)
  C13 0.055(3) 0.158(6) 0.063(3) 0.012(3) 0.009(2) -0.019(3)
  C14 0.080(4) 0.124(4) 0.063(3) 0.041(3) 0.011(2) 0.007(3)
  C15 0.069(3) 0.080(3) 0.060(2) 0.019(2) 0.017(2) 0.005(2)
  C16 0.055(2) 0.051(2) 0.045(2) 0.006(2) 0.0210(14) 0.0049(13)
  C17 0.076(3) 0.058(2) 0.068(2) 0.001(2) 0.039(2) 0.000(2)
  C18 0.100(4) 0.063(2) 0.075(3) -0.016(3) 0.040(2) 0.000(2)
  C19 0.113(4) 0.055(2) 0.071(3) 0.006(3) 0.031(3) -0.005(2)
  C20 0.078(3) 0.080(3) 0.081(3) 0.025(3) 0.032(2) -0.012(2)
  C21 0.057(3) 0.072(3) 0.068(2) 0.006(2) 0.025(2) -0.005(2)
  C22 0.041(2) 0.050(2) 0.051(2) 0.0024(14) 0.0213(14) 0.0027(13)
  C23 0.055(3) 0.080(3) 0.065(2) -0.003(2) 0.023(2) -0.012(2)
  C24 0.089(4) 0.099(3) 0.078(3) 0.001(3) 0.048(3) -0.027(3)
  C25 0.065(3) 0.091(3) 0.097(3) 0.026(3) 0.053(2) 0.010(2)
  C26 0.055(3) 0.131(4) 0.078(3) 0.020(3) 0.022(2) 0.007(3)
  C27 0.047(2) 0.112(3) 0.057(2) 0.005(2) 0.020(2) -0.008(2)
  S 0.0431(5) 0.0893(7) 0.0683(6) -0.0082(5) 0.0221(4) 0.0124(5)
  Sn 0.0399(2) 0.0503(2) 0.0488(2) 0.00231(9) 0.01833(11) 0.00232(9)
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 . 1.331(5) y
  C1 S . 1.740(4) y
  C1 Sn . 2.173(4) y
  C2 C3 . 1.466(6) ?
  C2 H2 . 1.07(4) ?
  C3 C8 . 1.386(6) ?
  C3 C4 . 1.387(6) ?
  C4 C5 . 1.387(7) ?
  C4 H4 . 0.93 ?
  C5 C6 . 1.366(8) ?
  C5 H5 . 0.93 ?
  C6 C7 . 1.380(7) ?
  C6 H6 . 0.93 ?
  C7 C8 . 1.370(7) ?
  C7 H7 . 0.93 ?
  C8 H8 . 0.93 ?
  C9 S . 1.789(5) y
  C9 H9A . 0.96 ?
  C9 H9B . 0.96 ?
  C9 H9C . 0.96 ?
  C10 C15 . 1.383(6) ?
  C10 C11 . 1.383(6) ?
  C10 Sn . 2.143(4) y
  C11 C12 . 1.390(6) ?
  C11 H11 . 0.93 ?
  C12 C13 . 1.362(8) ?
  C12 H12 . 0.93 ?
  C13 C14 . 1.363(9) ?
  C13 H13 . 0.93 ?
  C14 C15 . 1.388(7) ?
  C14 H14 . 0.93 ?
  C15 H15 . 0.93 ?
  C16 C21 . 1.378(6) ?
  C16 C17 . 1.387(6) ?
  C16 Sn . 2.131(4) y
  C17 C18 . 1.383(6) ?
  C17 H17 . 0.93 ?
  C18 C19 . 1.355(8) ?
  C18 H18 . 0.93 ?
  C19 C20 . 1.369(8) ?
  C19 H19 . 0.93 ?
  C20 C21 . 1.384(6) ?
  C20 H20 . 0.93 ?
  C21 H21 . 0.93 ?
  C22 C23 . 1.377(5) ?
  C22 C27 . 1.384(5) ?
  C22 Sn . 2.133(4) y
  C23 C24 . 1.370(7) ?
  C23 H23 . 0.93 ?
  C24 C25 . 1.363(7) ?
  C24 H24 . 0.93 ?
  C25 C26 . 1.371(7) ?
  C25 H25 . 0.93 ?
  C26 C27 . 1.354(7) ?
  C26 H26 . 0.93 ?
  C27 H27 . 0.93 ?
_cod_database_code 2008280