Octabenzyldi-μ~2~-methanolato-di-μ~3~-oxido-bis(<i>p</i>-toluenesulfonato)tetratin(IV)
Shun-Li Li; Ting-Ting Han; Jin Yang; Acta Crystallographica Section E 63 (2007) m2865–m2865; doi:10.1107/S1600536807052804

data_2215970
_publ_section_title
Octabenzyldi-\m~2~-methanolato-di-\m~3~-oxido-bis(<i>p</i>-toluenesulfonato)tetratin(IV)
_journal_coeditor_code           HB2613
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2865
_journal_page_last               m2865
_journal_paper_doi               10.1107/S1600536807052804
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sn4 (C7 H7)8 (C H3 O)2 (C7 H7 O3 S)2 O2]'
_chemical_formula_moiety         'C72 H76 O10 S2 Sn4'
_chemical_formula_sum            'C72 H76 O10 S2 Sn4'
_chemical_formula_weight         1640.21
_chemical_name_systematic
;
Octabenzyldi-\m~2~-methanolato-di-\m~3~-oxido-bis(p-
toluenesulfonato)tetratin(IV)
;
_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                90.0
_cell_angle_beta                 99.4090(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.520(5)
_cell_length_b                   11.302(4)
_cell_length_c                   26.219(11)
_cell_measurement_reflns_used    7979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.57
_cell_volume                     3368(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.884
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0357
_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^)+(0.029P)^2^+0.8649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                5980
_reflns_number_total             7979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2613.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215970
_cod_database_fobs_code          2215970