#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006480.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_2006480
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1211
_journal_page_last   1213
_publ_section_title
;
Diethylbis[3-(2-thienyl)-2-propenoato-O,O']tin(IV)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Parvez, Masood '
  'Ali, Saqib '
  'Masood, Tariq M.'
  'Mazhar, Muhammad'
  'Danish, Muhammad'
_chemical_name_common   'Diethyl-bis-thiophenyl propenoato tin complex'
_chemical_formula_moiety   '(C~2~H~5~)~2~Sn(O~2~C~7~H~5~S)~2~'
_chemical_formula_sum   'C18 H20 O4 S2 Sn'
_chemical_formula_structural   '(C~2~H~5~)~2~Sn(O~2~CCH=CHC~4~H~3~S)~2~'
_chemical_formula_analytical   'C18 H20 O4 S2 Sn'
_chemical_formula_weight   483.15
_symmetry_cell_setting   monoclinic
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'
  '-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   23.910(3)
_cell_length_b   5.492(4)
_cell_length_c   16.831(3)
_cell_angle_alpha   90.00
_cell_angle_beta   112.208(12)
_cell_angle_gamma   90.00
_cell_volume   2046.3(16)
_cell_formula_units_Z   4
_cell_measurement_temperature   200.0(10)
_exptl_crystal_density_diffrn   1.568
_diffrn_ambient_temperature   200.0(10)
_refine_ls_R_factor_obs  .0334
_refine_ls_wR_factor_obs  .0839
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
  Sn1 1.0000  .19545(15)  .7500  .0421(3) Uani d SD 1 . Sn
  S1 1.21126(9)  -.4388(4) 1.12277(12)  .0453(5) Uani d . 1 . S
  O1 1.0486(2)  -.0958(10)  .8265(3)  .0471(13) Uani d . 1 . O
  O2 1.0971(3)  .2418(10)  .8809(4)  .055(2) Uani d . 1 . O
  C1 1.0924(3)  .0176(15)  .8858(5)  .042(2) Uani d . 1 . C
  C2 1.1334(3)  -.1313(14)  .9564(5)  .040(2) Uani d . 1 . C
  C3 1.1833(3)  -.0378(13) 1.0140(4)  .035(2) Uani d . 1 . C
  C4 1.2267(3)  -.1608(13) 1.0873(4)  .0332(15) Uani d . 1 . C
  C5 1.2841(3)  -.0848(14) 1.1378(4)  .037(2) Uani d . 1 . C
  C6 1.3144(3)  -.2539(14) 1.2035(5)  .042(2) Uani d . 1 . C
  C7 1.27945(14)  -.4360(8) 1.2019(3)  .047(2) Uani d . 1 . C
  C8 1.04905(14)  .3434(8)  .6769(3)  .078(3) Uani d RD 1 . C
  C9 1.03965(14)  .2075(8)  .5969(3)  .126(10) Uani d PRD  .78(3) . C
  C9' 1.01417(14)  .3864(8)  .5844(3)  .10(2) Uiso d PRD  .22(3) . C
  H2 1.1240(3)  -.2975(14)  .9608(5)  .084(11) Uiso calc R 1 . H
  H3 1.1914(3)  .1280(13) 1.0063(4)  .084(11) Uiso calc R 1 . H
  H5 1.3013(3)  .0643(14) 1.1295(4)  .084(11) Uiso calc R 1 . H
  H6 1.3549(3)  -.2364(14) 1.2433(5)  .084(11) Uiso calc R 1 . H
  H7 1.29202(14)  -.5617(8) 1.2437(3)  .084(11) Uiso calc R 1 . H
  H8A 1.03761(14)  .5084(8)  .6671(3)  .084(11) Uiso d RD 1 . H
  H8B 1.09061(14)  .3364(8)  .7121(3)  .084(11) Uiso d RD 1 . H
  H9A 1.06935(14)  .2451(8)  .5740(3)  .084(11) Uiso d PRD  .78(3) . H
  H9B  .99808(14)  .1889(8)  .5620(3)  .084(11) Uiso d PRD  .78(3) . H
  H9C 1.04779(14)  .0386(8)  .6069(3)  .084(11) Uiso d PRD  .78(3) . H
  H9D 1.03798(14)  .4599(8)  .5567(3)  .084(11) Uiso d PRD  .22(3) . H
  H9E 1.00717(14)  .5546(8)  .5712(3)  .084(11) Uiso d PRD  .22(3) . H
  H9F 1.03953(14)  .4080(8)  .5530(3)  .084(11) Uiso d PRD  .22(3) . 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  .0353(4)  .0429(5)  .0420(4)  .000  .0076(3)  .000
  S1  .0473(11)  .0365(10)  .0438(11)  -.0068(9)  .0080(9)  .0019(8)
  O1  .038(3)  .047(3)  .046(3)  .002(2)  .004(2)  -.001(3)
  O2  .052(3)  .043(3)  .057(3)  .005(3)  .004(3)  .005(3)
  C1  .034(4)  .048(5)  .041(4)  .006(3)  .012(3)  -.002(4)
  C2  .039(4)  .039(4)  .039(4)  .003(3)  .013(3)  -.001(3)
  C3  .037(3)  .035(4)  .034(4)  .005(3)  .013(3)  -.002(3)
  C4  .035(3)  .033(4)  .032(3)  .002(3)  .013(3)  -.005(3)
  C5  .035(3)  .042(4)  .034(4)  -.003(3)  .012(3)  -.004(3)
  C6  .036(4)  .048(5)  .036(4)  .005(3)  .008(3)  -.004(3)
  C7  .051(4)  .051(5)  .035(4)  .005(4)  .011(3)  .001(4)
  C8  .065(6)  .089(8)  .074(7)  -.030(6)  .021(5)  .011(6)
  C9  .110(14)  .20(3)  .101(13)  -.057(16)  .075(12)  -.031(15)
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 O1 . 2.105(5) y
  Sn1 O1 2_756 2.105(5) n
  Sn1 O2 2_756 2.538(6) n
  Sn1 O2 . 2.538(6) y
  Sn1 C8 . 2.155(2) y
  Sn1 C8 2_756 2.155(2) n
  S1 C7 . 1.670(5) y
  S1 C4 . 1.729(7) y
  O1 C1 . 1.301(9) y
  O2 C1 . 1.242(10) y
  C1 C2 . 1.470(10) n
  C2 C3 . 1.323(10) n
  C3 C4 . 1.446(9) n
  C4 C5 . 1.378(9) n
  C5 C6 . 1.416(10) n
  C6 C7 . 1.297(8) n
  C8 C9' . 1.48 n
  C8 C9 . 1.48 n
  C9 C9' . 1.13 n
_cod_database_code 2006480