#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012209.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_2012209
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1041
_journal_page_last  1043
_publ_section_title
;
Dichlorobis(4-methylpentan-2-onato-C^4^,O)tin(IV) and
bis(4-methylpentan-2-onato-C^4^,O)(2-thioxo-1,3-dithiole-4,5-dithiolato-
S,S')tin(IV) at 150 K
;
loop_
_publ_author_name
  'Howie, R. Alan'
  'Wardell, James L.'
_chemical_formula_moiety  'C15 H22 O2 S5 Sn'
_chemical_formula_sum  'C15 H22 O2 S5 Sn'
_chemical_formula_iupac  '[Sn(C3 S5 ) (C6 H11 O)2 ]'
_chemical_formula_weight  513.32
_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  11.0670(2)
_cell_length_b  15.4499(4)
_cell_length_c  12.2682(2)
_cell_angle_alpha  90
_cell_angle_beta  94.7892(16)
_cell_angle_gamma  90
_cell_volume  2090.34(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.631
_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
  Sn  .773178(13)  .117397(10)  .261396(11)  .01697(8) Uani d . 1 . . Sn
  S1  .81911(6)  -.04061(4)  .24790(5)  .02649(15) Uani d . 1 . . S
  S2  .69113(6)  .08679(4)  .44053(5)  .02783(16) Uani d . 1 . . S
  S3  .75976(6)  -.18645(4)  .39406(5)  .02501(14) Uani d . 1 . . S
  S4  .66033(6)  -.08015(4)  .55587(5)  .02579(15) Uani d . 1 . . S
  S5  .67930(6)  -.27136(4)  .59297(5)  .03389(17) Uani d . 1 . . S
  C13  .7591(2)  -.07497(15)  .36810(18)  .0208(5) Uani d . 1 . . C
  C14  .7111(2)  -.02485(15)  .44350(18)  .0217(5) Uani d . 1 . . C
  C15  .6979(2)  -.18375(16)  .51941(18)  .0244(5) Uani d . 1 . . C
  O1  .67012(15)  .25720(10)  .30748(12)  .0245(4) Uani d . 1 . . O
  C1  .6228(2)  .13653(15)  .13698(18)  .0198(5) Uani d . 1 . . C
  C2  .6066(2)  .23362(15)  .11984(18)  .0243(5) Uani d . 1 . . C
  H2A  .6684  .2543  .0721  .029 Uiso calc R 1 . . H
  H2B  .5259  .2442  .0810  .029 Uiso calc R 1 . . H
  C3  .6169(2)  .28596(15)  .22333(18)  .0214(5) Uani d . 1 . . C
  C4  .5636(3)  .37467(15)  .2217(2)  .0312(6) Uani d . 1 . . C
  H4A  .4801  .3717  .2425  .047 Uiso calc R 1 . . H
  H4B  .5637  .3989  .1479  .047 Uiso calc R 1 . . H
  H4C  .6119  .4117  .2735  .047 Uiso calc R 1 . . H
  C5  .6449(2)  .09123(17)  .02974(19)  .0286(6) Uani d . 1 . . C
  H5A  .6602  .0296  .0436  .043 Uiso calc R 1 . . H
  H5B  .7154  .1172  -.0010  .043 Uiso calc R 1 . . H
  H5C  .5733  .0979  -.0222  .043 Uiso calc R 1 . . H
  C6  .5087(2)  .09954(17)  .1821(2)  .0325(6) Uani d . 1 . . C
  H6A  .4935  .1299  .2498  .049 Uiso calc R 1 . . H
  H6B  .5204  .0377  .1974  .049 Uiso calc R 1 . . H
  H6C  .4392  .1073  .1281  .049 Uiso calc R 1 . . H
  O2  .92474(16)  .09580(11)  .10283(14)  .0282(4) Uani d . 1 . . O
  C7  .9406(2)  .19061(16)  .29817(18)  .0231(5) Uani d . 1 . . C
  C8 1.0454(2)  .13478(17)  .2641(2)  .0290(6) Uani d . 1 . . C
  H8A 1.1202  .1701  .2694  .035 Uiso calc R 1 . . H
  H8B 1.0581  .0862  .3165  .035 Uiso calc R 1 . . H
  C9 1.0261(2)  .09835(16)  .1503(2)  .0283(6) Uani d . 1 . . C
  C10 1.1341(3)  .0643(2)  .0984(3)  .0491(8) Uani d . 1 . . C
  H10A 1.1078  .0207  .0434  .074 Uiso calc R 1 . . H
  H10B 1.1907  .0380  .1545  .074 Uiso calc R 1 . . H
  H10C 1.1744  .1120  .0632  .074 Uiso calc R 1 . . H
  C11  .9356(2)  .27561(16)  .2332(2)  .0336(6) Uani d . 1 . . C
  H11A 1.0137  .3055  .2451  .050 Uiso calc R 1 . . H
  H11B  .8714  .3126  .2580  .050 Uiso calc R 1 . . H
  H11C  .9186  .2630  .1552  .050 Uiso calc R 1 . . H
  C12  .9574(2)  .2109(2)  .4201(2)  .0380(7) Uani d . 1 . . C
  H12A 1.0304  .2461  .4354  .057 Uiso calc R 1 . . H
  H12B  .9659  .1567  .4616  .057 Uiso calc R 1 . . H
  H12C  .8867  .2428  .4417  .057 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
  Sn  .02002(11)  .01302(11)  .01805(11)  .00041(6)  .00262(7)  .00045(5)
  S1  .0409(4)  .0150(3)  .0255(3)  .0059(3)  .0143(3)  .0025(2)
  S2  .0421(4)  .0181(3)  .0254(3)  .0058(3)  .0154(3)  .0016(2)
  S3  .0329(3)  .0163(3)  .0259(3)  .0007(3)  .0029(2)  .0046(2)
  S4  .0302(3)  .0250(3)  .0230(3)  -.0009(3)  .0073(2)  .0056(3)
  S5  .0417(4)  .0277(4)  .0315(4)  -.0098(3)  -.0014(3)  .0131(3)
  C13  .0228(12)  .0154(12)  .0242(12)  .0008(10)  .0025(9)  .0047(9)
  C14  .0251(13)  .0185(12)  .0220(12)  .0007(10)  .0044(9)  .0058(9)
  C15  .0205(12)  .0266(14)  .0250(12)  -.0053(10)  -.0046(9)  .0058(10)
  O1  .0289(9)  .0187(9)  .0255(9)  .0046(7)  .0009(7)  -.0015(7)
  C1  .0203(12)  .0172(12)  .0214(12)  -.0001(9)  -.0009(9)  -.0015(9)
  C2  .0269(13)  .0184(13)  .0268(13)  .0034(10)  -.0022(9)  .0013(10)
  C3  .0216(12)  .0143(12)  .0288(13)  -.0025(10)  .0049(9)  .0028(10)
  C4  .0384(16)  .0217(14)  .0334(15)  .0092(11)  .0028(11)  .0011(10)
  C5  .0336(15)  .0264(14)  .0248(13)  .0001(12)  -.0039(10)  -.0063(11)
  C6  .0258(14)  .0310(15)  .0408(16)  -.0089(12)  .0033(11)  .0024(12)
  O2  .0298(10)  .0288(10)  .0266(9)  -.0039(8)  .0055(7)  -.0051(7)
  C7  .0210(12)  .0242(13)  .0240(12)  -.0038(10)  .0012(9)  -.0057(10)
  C8  .0232(14)  .0316(15)  .0320(14)  -.0026(11)  .0012(10)  -.0027(11)
  C9  .0274(15)  .0220(13)  .0368(15)  -.0029(11)  .0106(11)  -.0021(11)
  C10  .0336(17)  .052(2)  .064(2)  -.0048(15)  .0194(14)  -.0246(16)
  C11  .0335(15)  .0231(14)  .0454(16)  -.0100(12)  .0109(12)  -.0038(12)
  C12  .0309(15)  .0511(19)  .0310(14)  -.0043(13)  -.0030(11)  -.0115(13)
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
  Sn C1 . 2.182(2) ?
  Sn C7 . 2.185(2) ?
  Sn S2 . 2.4921(6) ?
  Sn S1 . 2.5018(6) ?
  Sn O1 . 2.5286(16) ?
  Sn O2 . 2.6933(16) ?
  S1 C13 . 1.749(2) ?
  S2 C14 . 1.739(2) ?
  S3 C15 . 1.735(2) ?
  S3 C13 . 1.751(2) ?
  S4 C15 . 1.722(3) ?
  S4 C14 . 1.754(2) ?
  S5 C15 . 1.649(2) ?
  C13 C14 . 1.349(3) ?
  O1 C3 . 1.228(3) ?
  C1 C2 . 1.523(3) ?
  C1 C5 . 1.528(3) ?
  C1 C6 . 1.531(3) ?
  C2 C3 . 1.502(3) ?
  C2 H2A .  .9900 ?
  C2 H2B .  .9900 ?
  C3 C4 . 1.492(3) ?
  C4 H4A .  .9800 ?
  C4 H4B .  .9800 ?
  C4 H4C .  .9800 ?
  C5 H5A .  .9800 ?
  C5 H5B .  .9800 ?
  C5 H5C .  .9800 ?
  C6 H6A .  .9800 ?
  C6 H6B .  .9800 ?
  C6 H6C .  .9800 ?
  O2 C9 . 1.221(3) ?
  C7 C12 . 1.525(3) ?
  C7 C8 . 1.531(3) ?
  C7 C11 . 1.535(3) ?
  C8 C9 . 1.504(3) ?
  C8 H8A .  .9900 ?
  C8 H8B .  .9900 ?
  C9 C10 . 1.496(4) ?
  C10 H10A .  .9800 ?
  C10 H10B .  .9800 ?
  C10 H10C .  .9800 ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C11 H11C .  .9800 ?
  C12 H12A .  .9800 ?
  C12 H12B .  .9800 ?
  C12 H12C .  .9800 ?