Octamethylbis(μ~2~-2-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis(2-methylbenzoato-κ<i>O</i>)di-μ~3~-oxido-tetratin(IV)
Danish, Muhammad; Ghafoor, Sabiha; Tahir, M. Nawaz; Ahmad, Nazir; Hamid, Masood; Acta Crystallographica Section E 66 (2010) m1268–m1269; doi:10.1107/S1600536810036512

data_2228071
_publ_section_title
;
 Octamethylbis(\m~2~-2-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis(2-methylbenzoato-\k<i>O</i>)di-\m~3~-oxido-tetratin(IV)
;
_journal_coeditor_code           WM2399
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1268
_journal_page_last               m1269
_journal_paper_doi               10.1107/S1600536810036512
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn4 (C H3)8 (C8 H7 O2)4 O2]'
_chemical_formula_moiety         'C40 H52 O10 Sn4'
_chemical_formula_sum            'C40 H52 O10 Sn4'
_chemical_formula_weight         1167.66
_chemical_name_systematic
;
Octamethylbis(\m~2~-2-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis(2-
methylbenzoato-\k<i>O</i>)di-\m~3~-oxido-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                83.3000(10)
_cell_angle_beta                 72.850(2)
_cell_angle_gamma                71.8760(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0413(2)
_cell_length_b                   10.1280(2)
_cell_length_c                   12.0910(3)
_cell_measurement_reflns_used    4786
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.12
_cell_volume                     1116.24(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 7.50
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker 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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18376
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.399
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0184
_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^)+(0.0194P)^2^+0.3314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                4786
_reflns_number_total             5470
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2399.cif
_cod_data_source_block           I
_cod_database_code               2228071
_cod_database_fobs_code          2228071