Hexa-μ~2~-acetato-hexa-<i>n</i>-butylhexa-μ~3~-oxido-tin(IV) toluene monosolvate
Reichelt, Martin; Reuter, Hans; Acta Crystallographica Section E 69 (2013) m4–; doi:10.1107/S160053681204888X

data_2237138
_publ_section_title
;
 Hexa-\m~2~-acetato-hexa-<i>n</i>-butylhexa-\m~3~-oxido-tin(IV) toluene
 monosolvate
;
_journal_coeditor_code           FJ2609
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m4
_journal_paper_doi               10.1107/S160053681204888X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Sn6 (C4 H9)6 (C2 H3 O2)6 O6], C7 H8'
_chemical_formula_moiety         'C36 H72 O18 Sn6, C7 H8'
_chemical_formula_sum            'C43 H80 O18 Sn6'
_chemical_formula_weight         1597.21
_chemical_name_systematic
;
Hexa-\m~2~-acetato-hexa-<i>n</i>-butylhexa-\m~3~-oxido-tin(IV) toluene
monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.926(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4154(8)
_cell_length_b                   15.5832(6)
_cell_length_c                   16.1012(6)
_cell_measurement_reflns_used    9091
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.62
_cell_volume                     5861.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76854
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.7825
_exptl_absorpt_correction_T_min  0.5088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0188P)^2^+9.9195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                5890
_reflns_number_total             6788
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2609.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237138
_cod_database_fobs_code          2237138