Di-μ-chlorido-bis[chloridobis(dimethyl sulfoxide-κ<i>O</i>)tin(II)]
Barbul, Ioana; Varga, Richard A.; Silvestru, Cristian; Acta Crystallographica Section E 67 (2011) m486–; doi:10.1107/S1600536811009895

data_2229870
_publ_section_title
;
 Di-\m-chlorido-bis[chloridobis(dimethyl sulfoxide-\k<i>O</i>)tin(II)]
;
_journal_coeditor_code           VN2005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m486
_journal_paper_doi               10.1107/S1600536811009895
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Sn Cl2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C4 H12 Cl2 O2 S2 Sn'
_chemical_formula_sum            'C4 H12 Cl2 O2 S2 Sn'
_chemical_formula_weight         345.85
_chemical_name_systematic
;
Di-\m-chlorido-bis[chloridobis(dimethyl sulfoxide-\k<i>O</i>)tin(II)]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.728(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1449(17)
_cell_length_b                   13.349(2)
_cell_length_c                   8.4394(13)
_cell_measurement_reflns_used    3345
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.42
_cell_volume                     1219.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8630
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    2.836
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.715
_refine_ls_extinction_coef       0.128(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+2.6850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                1853
_reflns_number_total             2148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2005.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H24 Cl4 O4 S4 Sn2'
_cod_original_formula_weight         691.70
_cod_original_formula_moiety         'C8 H24 Cl4 O4 S4 Sn2'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229870
_cod_database_fobs_code          2229870