Octamethyldi-μ~3~-oxido-bis(μ~2~-thiophene-3-acetato-κ^2^<i>O</i>:<i>O</i>')(thiophene-3-acetato-κ<i>O</i>)tetratin(IV)
Danish, Muhammad; Tahir, M. Nawaz; Ahmad, Nazir; Raza, Abdul Rauf; Ibrahim, Muhammad; Acta Crystallographica Section E 65 (2009) m609–m610; doi:10.1107/S1600536809015475

data_2221697
_publ_section_title
Octamethyldi-\m~3~-oxido-bis(\m~2~-thiophene-3-acetato-\k^2^<i>O</i>:<i>O</i>')(thiophene-3-acetato-\k<i>O</i>)tetratin(IV)
_journal_coeditor_code           HB2953
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m609
_journal_page_last               m610
_journal_paper_doi               10.1107/S1600536809015475
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn4 (C H3)8 (C6 H5 O2 S)4 O2]'
_chemical_formula_moiety         'C32 H44 O10 S4 Sn4'
_chemical_formula_sum            'C32 H44 O10 S4 Sn4'
_chemical_formula_weight         1191.79
_chemical_name_systematic
;
Octamethyldi-\m~3~-oxido-bis(\m~2~-thiophene-3-acetato-
\k^2^<i>O</i>:<i>O</i>')(thiophene-3-acetato-\k<i>O</i>)tetratin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.407(2)
_cell_angle_beta                 85.2590(10)
_cell_angle_gamma                71.256(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7330(5)
_cell_length_b                   9.7403(5)
_cell_length_c                   12.0432(6)
_cell_measurement_reflns_used    3441
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.21
_cell_volume                     1075.74(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.80
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19310
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.646
_refine_ls_extinction_coef       0.00156(19)
_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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0219P)^2^+1.4193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                3441
_reflns_number_total             4012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2953.cif
_cod_data_source_block           I
_cod_database_code               2221697
_cod_database_fobs_code          2221697