A 1:1 adduct between 2,2-bis(chlorodimethylstannyl)propane and dimethyl sulfoxide
Mandolesi, Sandra; Studentkowski, Marc; Preut, Hans; Mitchell, Terence; Acta Crystallographica Section E 57 (2001) m543–m544; doi:10.1107/S1600536801017603

data_2200597
_publ_section_title
;
 A 1:1 adduct between 2,2-bis(chlorodimethylstannyl)propane and
 dimethyl sulfoxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m543
_journal_page_last               m544
_journal_paper_doi               10.1107/S1600536801017603
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Sn2 (C H3)4 (C3 H6) Cl2], C2 H6 O S'
_chemical_formula_moiety         'C7 H18 Cl2 Sn2, C2 H6 O1 S1'
_chemical_formula_sum            'C9 H24 Cl2 O S Sn2'
_chemical_formula_weight         488.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2514(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7602(2)
_cell_length_b                   9.1559(2)
_cell_length_c                   18.2953(3)
_cell_measurement_reflns_used    14885
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      32.01
_cell_measurement_theta_min      3.03
_cell_volume                     1779.00(6)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97, PARST95 (Nardelli, 1995) and PLATON (Spek, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full .868
_diffrn_measured_fraction_theta_max .868
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
258 frames via \w-rotation (\D\w=1%) and two times 15 s per frame
(three sets at different \k-angles)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0264
_diffrn_reflns_av_sigmaI/netI    .0703
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14885
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .40
_refine_diff_density_max         .400
_refine_diff_density_min         -.445
_refine_ls_extinction_coef       .0230(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .856
_refine_ls_R_factor_all          .0687
_refine_ls_R_factor_gt           .0258
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0169P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0498
_reflns_number_gt                3091
_reflns_number_total             5357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200597
_cod_database_fobs_code          2200597