Dichloridodi-μ~2~-hydroxido-di-μ~3~-oxido-octaphenyltetratin(IV) dimethyl sulfoxide disolvate
Foladi, Shahrbano; Khazaei, Parivash; Attar Gharamaleki, Jafar; Notash, Behrouz; Rofouei, Mohammad Kazem; Acta Crystallographica Section E 69 (2013) m91–; doi:10.1107/S1600536812051744

data_2237290
_publ_section_title
;
 Dichloridodi-\m~2~-hydroxido-di-\m~3~-oxido-octaphenyltetratin(IV)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           CV5369
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m91
_journal_paper_doi               10.1107/S1600536812051744
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Sn4 (C6 H5)8 Cl2 O2 (O H)2], 2C2 H6 O S'
_chemical_formula_moiety         'C48 H42 Cl2 O4 Sn4, 2(C2 H6 O S)'
_chemical_formula_sum            'C52 H54 Cl2 O6 S2 Sn4'
_chemical_formula_weight         1384.73
_chemical_name_systematic
;
Dichloridodi-\m~2~-hydroxido-di-\m~3~-oxido-octaphenyltetratin(IV)
dimethyl sulfoxide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.521(2)
_cell_length_b                   19.372(4)
_cell_length_c                   11.854(2)
_cell_measurement_reflns_used    7108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.02
_cell_volume                     2640.4(8)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28831
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  0.4521
_exptl_absorpt_correction_T_min  0.4203
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                6034
_reflns_number_total             7108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5369.cif
_cod_data_source_block           I
_cod_original_cell_volume        2640.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237290
_cod_database_fobs_code          2237290