<i>catena</i>-Poly[<i>fac</i>-trichloromethyltin(IV)-μ-[<i>meso</i>-1,2-bis(phenylsulfinyl)ethane-<i>O</i>:<i>O</i>']]
Gambardella, Maria Teresa do Prado; Francisco, Regina Helena Porto; Rodrigues, Ana Maria G. Dias; de Sousa, Gerimário Freitas; Acta Crystallographica Section C 56 (2000) e176–e177; doi:10.1107/S010827010000473X

data_2010948
_publ_section_title
<i>catena</i>-Poly[<i>fac</i>-trichloromethyltin(IV)-\m-[<i>meso</i>-1,2-bis(phenylsulfinyl)ethane-<i>O</i>:<i>O</i>']]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e176
_journal_page_last               e177
_journal_paper_doi               10.1107/S010827010000473X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn Cl3 (C H3) (C7 H7 O1 S1)2]'
_chemical_formula_moiety         'C15 H17 Cl3 O2 S2 Sn1'
_chemical_formula_sum            'C15 H17 Cl3 O2 S2 Sn'
_chemical_formula_weight         518.45
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.129(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9420(10)
_cell_length_b                   6.3738(4)
_cell_length_c                   20.895(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      11.34
_cell_volume                     1980.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_measured_fraction_theta_full .92
_diffrn_measured_fraction_theta_max .92
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius Turbo-CAD4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .045
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5933
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.91
_exptl_absorpt_correction_T_max  .762
_exptl_absorpt_correction_T_min  .670
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .646
_refine_diff_density_min         -.544
_refine_ls_extinction_coef       .0017(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0144P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                4177
_reflns_number_total             5748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0265.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0144P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0144P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010948
_cod_database_fobs_code          2010948