#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100969.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_1100969
loop_
_publ_author_name
'Skelton, Brian W.' .
_chemical_formula_sum                 'C12 H28 Cl2 O7 Sn2'
_chemical_formula_moiety          'C12 H28 Cl2 O7 Sn2'
_chemical_formula_weight               592.68
_chemical_melting_point                ?
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         P_1_21/n_1
_symmetry_space_group_name_Hall        -p_2yn
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z  1/2-x,1/2+y,1/2-z  -x,-y,-z  1/2+x,1/2-y,1/2+z
_cell_length_a                         8.1370(10)
_cell_length_b                         17.648(3)
_cell_length_c                         14.085(2)
_cell_angle_alpha                      90.00000
_cell_angle_beta                       98.296(4)
_cell_angle_gamma                      90.00000
_cell_volume                           2001.5(5)
_cell_formula_units_Z                  4
_exptl_crystal_density_diffrn          1.967
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method          'not measured'
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           .71073
_cell_measurement_reflns_used          8192
_cell_measurement_theta_min            1.9
_cell_measurement_theta_max            27.1
_cell_measurement_temperature          293(2)
_exptl_absorpt_coefficient_mu          2.79
_exptl_crystal_description             prism
_exptl_crystal_size_max                .32
_exptl_crystal_size_mid                .18
_exptl_crystal_size_min                .1
_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        .45
_exptl_absorpt_correction_T_max        .73
_diffrn_reflns_number                  40395
_reflns_number_total                   4613
_reflns_Friedel_coverage               0
_reflns_number_gt                      3905
_reflns_threshold_expression          'F    > 4.00 sig(F   )'
_diffrn_reflns_theta_max               27.5
_diffrn_reflns_theta_full              27.5
_diffrn_measured_fraction_theta_max    1.0
_diffrn_measured_fraction_theta_full   1.0
_diffrn_reflns_av_R_equivalents        .068
_diffrn_reflns_limit_h_min             -10
_diffrn_reflns_limit_h_max             10
_diffrn_reflns_limit_k_min             -22
_diffrn_reflns_limit_k_max             22
_diffrn_reflns_limit_l_min             -18
_diffrn_reflns_limit_l_max             18
_diffrn_standards_number               0
_diffrn_standards_decay_%              0
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 .058
_refine_ls_wR_factor_ref               .09
_refine_ls_goodness_of_fit_ref         1.16
_refine_ls_number_reflns               3905
_refine_ls_number_parameters           204
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details           ?
_refine_ls_hydrogen_treatment          noref
_refine_ls_shift/su_max                .017
_refine_diff_density_min               -2.62
_refine_diff_density_max               5.645
_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  112  0  0  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  Cl  ?  0  8  .132  .159  'Int Tables Vol IV Tables 2.2B and 2.3.1'
  O  ?  0  28  .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
  Sn1  .34295(5)  .20721(2)  .52048(3)  .0142(2)  Uani  ?  ?  1.00000  ?  ?
  Sn2  .14374(5)  .44740(2)  .69491(3)  .0152(3)  Uani  ?  ?  1.00000  ?  ?
  Cl1  .3051(2)  .06631(9)  .51978(12)  .0222(8)  Uani  ?  ?  1.00000  ?  ?
  Cl2  .1015(2)  .58414(9)  .67710(12)  .0219(7)  Uani  ?  ?  1.00000  ?  ?
  O1  .4429(7)  .3174(3)  .4297(3)  .024(2)  Uani  ?  ?  1.00000  ?  ?
  C11  .3935(9)  .3932(4)  .4447(5)  .020(3)  Uani  ?  ?  1.00000  ?  ?
  C12  .3205(8)  .3944(4)  .5379(5)  .017(3)  Uani  ?  ?  1.00000  ?  ?
  O11  .2982(6)  .3348(3)  .5802(3)  .019(2)  Uani  ?  ?  1.00000  ?  ?
  O12  .2802(6)  .4593(3)  .5654(3)  .017(2)  Uani  ?  ?  1.00000  ?  ?
  C21  .5186(9)  .3042(4)  .3470(5)  .0214(14)  Uiso  ?  ?  1.00000  ?  ?
  C22  .5328(8)  .2200(4)  .3316(5)  .020(3)  Uani  ?  ?  1.00000  ?  ?
  O21  .4690(6)  .1763(3)  .3869(3)  .022(2)  Uani  ?  ?  1.00000  ?  ?
  O22  .6040(7)  .1989(3)  .2643(3)  .021(2)  Uani  ?  ?  1.00000  ?  ?
  O01  .2260(7)  .1947(3)  .6574(4)  .025(2)  Uani  ?  ?  1.00000  ?  ?
  O02  .0026(7)  .4645(3)  .8212(3)  .024(2)  Uani  ?  ?  1.00000  ?  ?
  C011  .5816(9)  .2139(4)  .6024(5)  .024(3)  Uani  ?  ?  1.00000  ?  ?
  C012  .6739(11)  .1405(5)  .6202(7)  .040(5)  Uani  ?  ?  1.00000  ?  ?
  C021  .1152(11)  .2243(5)  .4316(7)  .036(4)  Uani  ?  ?  1.00000  ?  ?
  C022  -.0425(13)  .2063(6)  .4726(9)  .053(6)  Uani  ?  ?  1.00000  ?  ?
  C031  .3754(9)  .4359(5)  .7861(5)  .028(4)  Uani  ?  ?  1.00000  ?  ?
  C032  .4820(9)  .5045(4)  .7964(5)  .026(3)  Uani  ?  ?  1.00000  ?  ?
  C041  -.0685(9)  .4096(4)  .6042(5)  .024(3)  Uani  ?  ?  1.00000  ?  ?
  C042  -.2293(10)  .4069(5)  .6472(7)  .035(4)  Uani  ?  ?  1.00000  ?  ?
  H11a  .31269  .41057  .39282  .02500  Uiso  ?  ?  1.00000  ?  ?
  H11b  .48689  .42710  .44960  .02500  Uiso  ?  ?  1.00000  ?  ?
  H21a  .62349  .32725  .35301  .03400  Uiso  ?  ?  1.00000  ?  ?
  H21b  .44896  .32610  .29181  .03400  Uiso  ?  ?  1.00000  ?  ?
  H011a  .64632  .24751  .56884  .03000  Uiso  ?  ?  1.00000  ?  ?
  H011b  .56878  .23668  .66229  .03000  Uiso  ?  ?  1.00000  ?  ?
  H012a  .78000  .14850  .65775  .05900  Uiso  ?  ?  1.00000  ?  ?
  H012b  .68981  .11697  .56127  .05900  Uiso  ?  ?  1.00000  ?  ?
  H012c  .61228  .10614  .65472  .05900  Uiso  ?  ?  1.00000  ?  ?
  H021a  .11496  .19444  .37622  .04400  Uiso  ?  ?  1.00000  ?  ?
  H021b  .11000  .27686  .41401  .04400  Uiso  ?  ?  1.00000  ?  ?
  H022a  -.13604  .21429  .42365  .07800  Uiso  ?  ?  1.00000  ?  ?
  H022b  -.05258  .23993  .52453  .07800  Uiso  ?  ?  1.00000  ?  ?
  H022c  -.04052  .15603  .49342  .07800  Uiso  ?  ?  1.00000  ?  ?
  H031a  .35431  .42054  .84789  .03600  Uiso  ?  ?  1.00000  ?  ?
  H031b  .43711  .39587  .76026  .03600  Uiso  ?  ?  1.00000  ?  ?
  H032a  .58303  .49342  .83840  .03900  Uiso  ?  ?  1.00000  ?  ?
  H032b  .42535  .54393  .82359  .03900  Uiso  ?  ?  1.00000  ?  ?
  H032c  .50816  .51925  .73596  .03900  Uiso  ?  ?  1.00000  ?  ?
  H041a  -.04666  .35962  .58367  .03000  Uiso  ?  ?  1.00000  ?  ?
  H041b  -.08563  .44223  .55008  .03000  Uiso  ?  ?  1.00000  ?  ?
  H042a  -.31900  .39185  .60070  .05300  Uiso  ?  ?  1.00000  ?  ?
  H042b  -.25264  .45594  .67137  .05300  Uiso  ?  ?  1.00000  ?  ?
  H042c  -.21879  .37185  .69972  .05300  Uiso  ?  ?  1.00000  ?  ?