data_1100968
loop_
_publ_author_name
'Skelton, Brian W.'
_chemical_formula_sum                 'C12 H24 O12 Sn2'
_chemical_formula_moiety             'C12 H24 O12 Sn2'
_chemical_formula_weight               597.73
_chemical_melting_point                ?
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         C_1_2/c_1
_symmetry_space_group_name_Hall        -c_2yc
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z  -x,+y,1/2-z  -x,-y,-z  +x,-y,1/2+z  1/2+x,1/2+y,+z
  1/2-x,1/2+y,1/2-z  1/2-x,1/2-y,-z  1/2+x,1/2-y,1/2+z
_cell_length_a                         22.608(2)
_cell_length_b                         6.6669(7)
_cell_length_c                         15.527(2)
_cell_angle_alpha                      90.00000
_cell_angle_beta                       125.015(2)
_cell_angle_gamma                      90.00000
_cell_volume                           1916.7(4)
_cell_formula_units_Z                  4
_exptl_crystal_density_diffrn          2.071
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           .71073
_cell_measurement_reflns_used          6427
_cell_measurement_theta_min            2.4
_cell_measurement_theta_max            35.5
_cell_measurement_temperature          150(2)
_exptl_absorpt_coefficient_mu          2.663
_exptl_crystal_description             prism
_exptl_crystal_size_max                .4
_exptl_crystal_size_mid                .35
_exptl_crystal_size_min                .32
_exptl_crystal_size_rad                ?
_exptl_crystal_colour                  colourless
_diffrn_measurement_device_type
;
  Bruker SMART CCD diffractometer
;
_diffrn_measurement_method             '\w scans'
_diffrn_detector_area_resol_mean       ?
_exptl_absorpt_correction_type         multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min        .64
_exptl_absorpt_correction_T_max        .83
_diffrn_reflns_number                  19338
_reflns_number_total                   5001
_reflns_Friedel_coverage               0
_reflns_number_gt                      4646
_reflns_threshold_expression          'F    > 4.00 sig(F   )'
_diffrn_reflns_theta_max               37.49
_diffrn_reflns_theta_full              37.49
_diffrn_measured_fraction_theta_max    1.0
_diffrn_measured_fraction_theta_full   1.0
_diffrn_reflns_av_R_equivalents        .028
_diffrn_reflns_limit_h_min             -38
_diffrn_reflns_limit_h_max             31
_diffrn_reflns_limit_k_min             -11
_diffrn_reflns_limit_k_max             11
_diffrn_reflns_limit_l_min             -26
_diffrn_reflns_limit_l_max             26
_diffrn_standards_number               0
_diffrn_standards_decay_%              0
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 .024
_refine_ls_wR_factor_ref               .043
_refine_ls_goodness_of_fit_ref         1.105
_refine_ls_number_reflns               4646
_refine_ls_number_parameters           118
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details           ?
_refine_ls_hydrogen_treatment          noref
_refine_ls_shift/su_max                .004
_refine_diff_density_min               -2.02
_refine_diff_density_max               .766
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  ?  0  48  .002  .002  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  H  ?  0  96  0  0  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  O  ?  0  48  .008  .006  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  Sn  ?  0  8  -.873   1.424  'Int Tables Vol IV Tables 2.2B and 2.3.1'
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Sn  .358670(5)  .311521(15)  .568428(7)  .01136(5)  Uani  ?  ?  1.00000  ?  ?
  O1  .37361(6)  .1362(2)  .45030(9)  .0167(4)  Uani  ?  ?  1.00000  ?  ?
  C11  .31596(8)  .0461(2)  .35473(11)  .0140(4)  Uani  ?  ?  1.00000  ?  ?
  C12  .24862(8)  .0373(2)  .35375(11)  .0136(4)  Uani  ?  ?  1.00000  ?  ?
  O11  .24780(6)  .1359(2)  .42363(9)  .0151(4)  Uani  ?  ?  1.00000  ?  ?
  O12  .19784(7)  -.0643(2)  .28205(11)  .0220(5)  Uani  ?  ?  1.00000  ?  ?
  C21  .43210(9)  .2052(2)  .44676(13)  .0154(5)  Uani  ?  ?  1.00000  ?  ?
  C22  .49053(9)  .2871(2)  .55435(13)  .0141(5)  Uani  ?  ?  1.00000  ?  ?
  O21  .47060(7)  .3334(2)  .61534(10)  .0166(4)  Uani  ?  ?  1.00000  ?  ?
  O22  .55192(7)  .3067(2)  .57805(12)  .0201(5)  Uani  ?  ?  1.00000  ?  ?
  C01  .32200(9)  .5642(3)  .46952(13)  .0183(5)  Uani  ?  ?  1.00000  ?  ?
  C02  .37926(10)  .0502(3)  .65756(14)  .0196(5)  Uani  ?  ?  1.00000  ?  ?
  O03  .41201(6)  .5082(2)  .70906(9)  .0160(4)  Uani  ?  ?  1.00000  ?  ?
  H11a  .32955  -.08563  .34956  .01900  Uiso  ?  ?  1.00000  ?  ?
  H12b  .30660  .12413  .29689  .01900  Uiso  ?  ?  1.00000  ?  ?
  H21a  .41580  .30809  .39560  .02100  Uiso  ?  ?  1.00000  ?  ?
  H21b  .45088  .09702  .42936  .02100  Uiso  ?  ?  1.00000  ?  ?
  H01a  .36186  .64807  .48870  .02800  Uiso  ?  ?  1.00000  ?  ?
  H01b  .28880  .63763  .47634  .02800  Uiso  ?  ?  1.00000  ?  ?
  H01c  .29866  .52261  .39854  .02800  Uiso  ?  ?  1.00000  ?  ?
  H02a  .35315  -.05872  .61148  .03000  Uiso  ?  ?  1.00000  ?  ?
  H02b  .36376  .07051  .70246  .03000  Uiso  ?  ?  1.00000  ?  ?
  H02c  .42956  .02172  .69913  .03000  Uiso  ?  ?  1.00000  ?  ?
  H03a  .44899  .44762  .76462  .02400  Uiso  ?  ?  1.00000  ?  ?
  H03b  .38309  .53247  .72230  .02400  Uiso  ?  ?  1.00000  ?  ?