<i>catena</i>-Poly[<i>cis</i>-dichloro-<i>trans</i>-dimethyltin(IV)-μ-<i>meso</i>-1,2-bis(phenylsulfinyl)ethane-<i>O</i>:<i>O</i>']
Carvalho, C. C.; Francisco, R. H. P.; do Gambardella, M. T.; de Sousa, G. F.; Filgueiras, C. A. L.; Acta Crystallographica Section C 52 (1996) 1629–1631; doi:10.1107/S0108270196002466

data_2005119
_publ_section_title
<i>catena</i>-Poly[<i>cis</i>-dichloro-<i>trans</i>-dimethyltin(IV)-\m-<i>meso</i>-1,2-bis(phenylsulfinyl)ethane-<i>O</i>:<i>O</i>']
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1629
_journal_page_last               1631
_journal_paper_doi               10.1107/S0108270196002466
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Sn Cl2(C H3)2 (C14 H14 O2 S2)]~n~'
_chemical_formula_moiety         'C16 H20 Cl2 O2 S2 Sn'
_chemical_formula_structural     '[Sn(CH~3~)~2~Cl~2~(C~6~H~5~SOCH~2~)~2~]~n~'
_chemical_formula_sum            'C16 H20 Cl2 O2 S2 Sn'
_chemical_formula_weight         498.03
_chemical_melting_point          437.15
_chemical_name_systematic
;
trans-dimethyl-cis-dicloro-\m-bis{meso-1,2-di(phenylsulphinyl)ethane}-tin(IV)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.445(2)
_cell_length_b                   6.3075(6)
_cell_length_c                   21.092(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.10
_cell_measurement_theta_min      10.00
_cell_volume                     2028.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'DOS 6.0,VAX editor'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4230
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        8.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.576
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1008
_refine_ls_wR_factor_obs         0.0836
_reflns_number_observed          3168
_reflns_number_total             4104
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1084.cif
_cod_data_source_block           Sn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '164\%C' was changed to '437.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.2731P] 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^)+(0.0531P)^2^+1.2731P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2028.2(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2005119