Monoclinic polymorph of chlorido(dimethyl sulfoxide-κ<i>O</i>)triphenyltin(IV)
Pouye, Serigne Fallou; Cissé, Ibrahima; Diop, Libasse; Ríos-Merino, Francisco Javier; Bernès, Sylvain; Acta Crystallographica Section E 74 (2018) 163–166; doi:10.1107/S2056989018000439

data_2242322
_publ_section_title
;
 Monoclinic polymorph of chlorido(dimethyl
 sulfoxide-\k<i>O</i>)triphenyltin(IV)
;
_journal_coeditor_code           HB4193
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              163
_journal_page_last               166
_journal_paper_doi               10.1107/S2056989018000439
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Sn (C6 H5)3 Cl (C2 H6 O S)]'
_chemical_formula_moiety         'C20 H21 Cl O S Sn'
_chemical_formula_sum            'C20 H21 Cl O S Sn'
_chemical_formula_weight         463.57
_chemical_name_systematic
'Chlorido(dimethyl sulfoxide-\k<i>O</i>)triphenyltin(IV)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.294(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.81934(18)
_cell_length_b                   15.3698(3)
_cell_length_c                   15.4209(3)
_cell_measurement_reflns_used    28302
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      25.7790
_cell_measurement_theta_min      3.2970
_cell_volume                     2034.31(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297.0(10)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            133515
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.033
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.233
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.745
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 4338 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.039(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     437
_refine_ls_number_reflns         14767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+1.1572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                10835
_reflns_number_total             14767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4193sup1.cif
_cod_data_source_block           I
_cod_database_code               2242322
_cod_database_fobs_code 2242322