#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200597.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_2200597
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m543
_journal_page_last  m544
_publ_section_title
;
A 1:1 adduct between 2,2-bis(chlorodimethylstannyl)propane and
dimethyl sulfoxide
;
loop_
_publ_author_name
  'Mandolesi, Sandra'
  'Studentkowski, Marc'
  'Preut, Hans'
  'Mitchell, Terence'
_chemical_formula_moiety  'C7 H18 Cl2 Sn2, C2 H6 O1 S1'
_chemical_formula_sum  'C9 H24 Cl2 O S Sn2'
_chemical_formula_iupac  '[Sn2 (C H3)4 (C3 H6) Cl2], C2 H6 O S'
_chemical_formula_weight  488.62
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  10.7602(2)
_cell_length_b  9.1559(2)
_cell_length_c  18.2953(3)
_cell_angle_alpha  90.00
_cell_angle_beta  99.2514(12)
_cell_angle_gamma  90.00
_cell_volume  1779.00(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  291.0(10)
_exptl_crystal_density_diffrn  1.824
_diffrn_ambient_temperature  291.0(10)
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  .356075(16)  .071328(19)  .097190(8)  .04487(7) Uani d . 1 . . Sn
  Sn2  .157803(16)  .233913(19)  .211282(9)  .04547(7) Uani d . 1 . . Sn
  Cl11  .45611(7)  -.17218(8)  .09939(4)  .0694(2) Uani d . 1 . . Cl
  Cl21  .08098(8)  .14610(10)  .32298(4)  .0764(2) Uani d . 1 . . Cl
  C1  .2766(3)  .0501(3)  .19780(13)  .0512(7) Uani d . 1 . . C
  C2  .1974(4)  -.0899(3)  .19404(18)  .0936(13) Uani d . 1 . . C
  H2A  .2505  -.1730  .1905  .140 Uiso calc R 1 . . H
  H2B  .1327  -.0863  .1513  .140 Uiso calc R 1 . . H
  H2C  .1595  -.0978  .2379  .140 Uiso calc R 1 . . H
  C3  .3855(3)  .0424(4)  .26284(15)  .0818(11) Uani d . 1 . . C
  H3A  .3523  .0353  .3084  .123 Uiso calc R 1 . . H
  H3B  .4360  .1289  .2635  .123 Uiso calc R 1 . . H
  H3C  .4363  -.0419  .2574  .123 Uiso calc R 1 . . H
  C11  .2348(3)  .0423(3)  -.00536(14)  .0679(8) Uani d . 1 . . C
  H11A  .2646  .1001  -.0428  .102 Uiso calc R 1 . . H
  H11B  .1511  .0725  -.0004  .102 Uiso calc R 1 . . H
  H11C  .2340  -.0588  -.0193  .102 Uiso calc R 1 . . H
  C12  .5262(3)  .1934(3)  .10703(16)  .0643(8) Uani d . 1 . . C
  H12A  .5560  .1941  .0603  .096 Uiso calc R 1 . . H
  H12B  .5885  .1495  .1439  .096 Uiso calc R 1 . . H
  H12C  .5109  .2919  .1213  .096 Uiso calc R 1 . . H
  C21  -.0168(3)  .2368(3)  .13822(16)  .0683(9) Uani d . 1 . . C
  H21A  -.0702  .1609  .1519  .102 Uiso calc R 1 . . H
  H21B  -.0023  .2210  .0884  .102 Uiso calc R 1 . . H
  H21C  -.0568  .3298  .1414  .102 Uiso calc R 1 . . H
  C22  .2381(3)  .4293(3)  .25896(15)  .0636(8) Uani d . 1 . . C
  H22A  .2632  .4158  .3113  .095 Uiso calc R 1 . . H
  H22B  .1771  .5066  .2504  .095 Uiso calc R 1 . . H
  H22C  .3103  .4544  .2368  .095 Uiso calc R 1 . . H
  S1A  .19098(11)  .41712(13)  .02845(6)  .0509(4) Uani d P  .596(2) A 1 S
  S1B  .29907(17)  .46745(19)  .07461(9)  .0543(6) Uani d P  .404(2) A 2 S
  O1  .24943(16)  .32413(19)  .09404(9)  .0537(5) Uani d . 1 . . O
  C4  .1686(3)  .5890(3)  .06263(18)  .0760(9) Uani d . 1 . . C
  H4A  .1002  .5863  .0905  .114 Uiso calc PR  .596(2) A 1 H
  H4B  .1491  .6564  .0222  .114 Uiso calc PR  .596(2) A 1 H
  H4C  .2440  .6198  .0942  .114 Uiso calc PR  .596(2) A 1 H
  H4D  .1434  .6078  .1098  .114 Uiso calc PR  .404(2) A 2 H
  H4E  .0997  .5456  .0299  .114 Uiso calc PR  .404(2) A 2 H
  H4F  .1921  .6790  .0417  .114 Uiso calc PR  .404(2) A 2 H
  C5  .3202(3)  .4571(4)  -.01897(15)  .0728(9) Uani d . 1 . . C
  H5A  .3451  .3698  -.0418  .109 Uiso calc PR  .596(2) A 1 H
  H5B  .3897  .4935  .0158  .109 Uiso calc PR  .596(2) A 1 H
  H5C  .2949  .5296  -.0563  .109 Uiso calc PR  .596(2) A 1 H
  H5D  .3893  .3931  -.0232  .109 Uiso calc PR  .404(2) A 2 H
  H5E  .3378  .5527  -.0362  .109 Uiso calc PR  .404(2) A 2 H
  H5F  .2448  .4199  -.0483  .109 Uiso calc PR  .404(2) A 2 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  .05202(12)  .04540(12)  .03905(11)  -.00190(8)  .01297(8)  -.00513(8)
  Sn2  .04644(12)  .05031(13)  .04082(11)  .00041(8)  .01048(8)  -.00413(8)
  Cl11  .0801(5)  .0543(5)  .0759(5)  .0135(4)  .0195(4)  -.0078(4)
  Cl21  .0776(5)  .1009(7)  .0579(4)  .0079(5)  .0329(4)  .0109(4)
  C1  .0681(18)  .0420(16)  .0473(14)  .0059(14)  .0205(14)  .0035(12)
  C2  .134(3)  .052(2)  .115(3)  -.020(2)  .081(3)  -.0053(18)
  C3  .101(3)  .099(3)  .0461(16)  .045(2)  .0157(17)  .0113(16)
  C11  .076(2)  .071(2)  .0538(16)  -.0002(17)  .0000(15)  -.0169(14)
  C12  .0597(19)  .0600(19)  .0751(19)  -.0066(16)  .0166(16)  .0001(15)
  C21  .0598(19)  .083(2)  .0589(17)  -.0092(16)  -.0011(15)  -.0018(15)
  C22  .072(2)  .061(2)  .0559(16)  .0001(16)  .0044(15)  -.0176(14)
  S1A  .0519(8)  .0569(8)  .0446(7)  -.0077(6)  .0098(5)  .0025(5)
  S1B  .0574(12)  .0470(11)  .0571(11)  -.0070(9)  .0047(9)  .0058(8)
  O1  .0692(13)  .0460(11)  .0498(10)  .0018(9)  .0215(9)  .0058(8)
  C4  .083(2)  .062(2)  .087(2)  .0162(18)  .0231(19)  .0145(17)
  C5  .082(2)  .081(2)  .0612(18)  -.0019(18)  .0288(17)  .0151(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 C11 . 2.123(3) ?
  Sn1 C12 . 2.128(3) ?
  Sn1 C1 . 2.159(2) ?
  Sn1 Cl11 . 2.4733(8) ?
  Sn2 C22 . 2.113(3) ?
  Sn2 C21 . 2.123(3) ?
  Sn2 C1 . 2.152(3) ?
  Sn2 Cl21 . 2.4594(7) ?
  C1 C3 . 1.531(4) ?
  C1 C2 . 1.534(4) ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C3 H3C .  .9600 ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
  C12 H12A .  .9600 ?
  C12 H12B .  .9600 ?
  C12 H12C .  .9600 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 H22A .  .9600 ?
  C22 H22B .  .9600 ?
  C22 H22C .  .9600 ?
  S1A O1 . 1.522(2) ?
  S1A C4 . 1.724(3) ?
  S1A C5 . 1.791(3) ?
  S1B O1 . 1.481(2) ?
  S1B C5 . 1.765(3) ?
  S1B C4 . 1.777(3) ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C4 H4C .  .9600 ?
  C4 H4D .  .9600 ?
  C4 H4E .  .9600 ?
  C4 H4F .  .9600 ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C5 H5C .  .9600 ?
  C5 H5D .  .9600 ?
  C5 H5E .  .9600 ?
  C5 H5F .  .9600 ?