#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012208.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_2012208
_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  'C12 H22 Cl2 O2 Sn'
_chemical_formula_sum  'C12 H22 Cl2 O2 Sn'
_chemical_formula_iupac  '[SnCl2 (C6 H11 O)2 ]'
_chemical_formula_weight  387.89
_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  9.6242(2)
_cell_length_b  11.9846(3)
_cell_length_c  14.5866(3)
_cell_angle_alpha  90
_cell_angle_beta  106.1048(17)
_cell_angle_gamma  90
_cell_volume  1616.42(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.594
_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  .243801(15)  .721769(13)  .245875(10)  .01803(8) Uani d . 1 . . Sn
  Cl1  .32156(8)  .88417(6)  .34571(5)  .03558(17) Uani d . 1 . . Cl
  Cl2  .12116(7)  .82261(6)  .09852(5)  .03388(17) Uani d . 1 . . Cl
  O1  .33318(19)  .61248(15)  .39185(12)  .0284(4) Uani d . 1 . . O
  C1  .0490(3)  .6674(2)  .28288(18)  .0242(5) Uani d . 1 . . C
  C2  .0865(3)  .5603(2)  .34109(18)  .0267(5) Uani d . 1 . . C
  H2A  .0203  .5536  .3821  .032 Uiso calc R 1 . . H
  H2B  .0671  .4963  .2964  .032 Uiso calc R 1 . . H
  C3  .2377(3)  .5507(2)  .40285(17)  .0236(5) Uani d . 1 . . C
  C4  .2706(3)  .4615(2)  .4774(2)  .0332(6) Uani d . 1 . . C
  H4A  .3741  .4441  .4946  .050 Uiso calc R 1 . . H
  H4B  .2148  .3944  .4524  .050 Uiso calc R 1 . . H
  H4C  .2444  .4877  .5341  .050 Uiso calc R 1 . . H
  C5  .0035(3)  .7588(3)  .3423(2)  .0355(7) Uani d . 1 . . C
  H5A  -.0838  .7351  .3591  .053 Uiso calc R 1 . . H
  H5B  -.0165  .8279  .3050  .053 Uiso calc R 1 . . H
  H5C  .0817  .7718  .4007  .053 Uiso calc R 1 . . H
  C6  -.0730(3)  .6439(3)  .1901(2)  .0364(7) Uani d . 1 . . C
  H6A  -.0388  .5899  .1509  .055 Uiso calc R 1 . . H
  H6B  -.0998  .7135  .1544  .055 Uiso calc R 1 . . H
  H6C  -.1575  .6135  .2066  .055 Uiso calc R 1 . . H
  O2  .2186(2)  .52865(15)  .17109(13)  .0317(4) Uani d . 1 . . O
  C7  .4405(3)  .6898(2)  .20261(18)  .0215(5) Uani d . 1 . . C
  C8  .3982(3)  .6169(2)  .11418(17)  .0245(5) Uani d . 1 . . C
  H8A  .3551  .6651  .0584  .029 Uiso calc R 1 . . H
  H8B  .4871  .5835  .1045  .029 Uiso calc R 1 . . H
  C9  .2936(3)  .5247(2)  .11618(18)  .0251(5) Uani d . 1 . . C
  C10  .2811(3)  .4303(2)  .0486(2)  .0343(6) Uani d . 1 . . C
  H10A  .3700  .3857  .0666  .052 Uiso calc R 1 . . H
  H10B  .2666  .4593  -.0162  .052 Uiso calc R 1 . . H
  H10C  .1986  .3834  .0507  .052 Uiso calc R 1 . . H
  C11  .5507(3)  .6299(2)  .2846(2)  .0284(6) Uani d . 1 . . C
  H11A  .5099  .5588  .2981  .043 Uiso calc R 1 . . H
  H11B  .5727  .6769  .3418  .043 Uiso calc R 1 . . H
  H11C  .6396  .6158  .2662  .043 Uiso calc R 1 . . H
  C12  .5043(3)  .8001(2)  .1787(2)  .0318(6) Uani d . 1 . . C
  H12A  .5850  .7841  .1519  .048 Uiso calc R 1 . . H
  H12B  .5391  .8446  .2369  .048 Uiso calc R 1 . . H
  H12C  .4295  .8418  .1320  .048 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  .01900(12)  .01841(11)  .01804(12)  .00038(6)  .00741(8)  .00066(5)
  Cl1  .0464(4)  .0284(3)  .0363(4)  -.0105(3)  .0189(3)  -.0115(3)
  Cl2  .0353(4)  .0413(4)  .0263(3)  .0129(3)  .0107(3)  .0131(3)
  O1  .0261(9)  .0339(10)  .0243(10)  -.0017(8)  .0056(8)  .0082(8)
  C1  .0186(12)  .0303(13)  .0264(13)  .0000(10)  .0107(10)  .0010(10)
  C2  .0276(13)  .0283(13)  .0265(14)  -.0070(11)  .0115(11)  .0015(10)
  C3  .0316(14)  .0227(12)  .0185(12)  .0002(10)  .0102(11)  -.0011(9)
  C4  .0406(16)  .0294(14)  .0323(15)  .0028(12)  .0147(13)  .0072(11)
  C5  .0356(17)  .0403(16)  .0385(18)  .0069(13)  .0233(15)  .0034(13)
  C6  .0208(13)  .0531(19)  .0340(16)  -.0058(12)  .0053(12)  .0024(13)
  O2  .0329(10)  .0323(10)  .0345(11)  -.0078(8)  .0173(9)  -.0086(8)
  C7  .0200(12)  .0212(12)  .0269(13)  .0014(9)  .0125(10)  .0017(10)
  C8  .0289(13)  .0263(13)  .0213(13)  .0035(10)  .0122(11)  .0012(10)
  C9  .0284(13)  .0265(13)  .0187(13)  .0022(10)  .0039(11)  .0007(9)
  C10  .0426(17)  .0337(15)  .0280(15)  -.0046(13)  .0121(13)  -.0085(11)
  C11  .0210(13)  .0309(14)  .0338(15)  .0034(10)  .0085(11)  .0035(11)
  C12  .0322(16)  .0264(13)  .0420(18)  -.0036(11)  .0188(14)  .0043(12)
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 . 2.189(2) ?
  Sn C7 . 2.189(2) ?
  Sn Cl1 . 2.4216(6) ?
  Sn O1 . 2.4439(17) ?
  Sn Cl2 . 2.4629(6) ?
  Sn O2 . 2.5414(18) ?
  O1 C3 . 1.225(3) ?
  C1 C2 . 1.525(4) ?
  C1 C5 . 1.535(4) ?
  C1 C6 . 1.551(4) ?
  C2 C3 . 1.489(4) ?
  C2 H2A .  .9900 ?
  C2 H2B .  .9900 ?
  C3 C4 . 1.495(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 . 1.219(3) ?
  C7 C8 . 1.517(3) ?
  C7 C12 . 1.537(3) ?
  C7 C11 . 1.539(4) ?
  C8 C9 . 1.500(4) ?
  C8 H8A .  .9900 ?
  C8 H8B .  .9900 ?
  C9 C10 . 1.484(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 ?