Di-μ-methoxido-μ-oxido-bis[triphenylantimony(V)] methanol disolvate
Betz, Richard; Junggeburth, Sebastian; Klüfers, Peter; Mayer, Peter; Acta Crystallographica Section E 66 (2010) m28–; doi:10.1107/S1600536809052192

data_2224551
_publ_section_title
;
 Di-\m-methoxido-\m-oxido-bis[triphenylantimony(V)] methanol disolvate
;
_journal_coeditor_code           BQ2171
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m28
_journal_paper_doi               10.1107/S1600536809052192
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sb2 (C6 H5)6 (C H3 O)2 O], 2C H4 O'
_chemical_formula_moiety         'C38 H36 O3 Sb2, 2(C H4 O)'
_chemical_formula_sum            'C40 H44 O5 Sb2'
_chemical_formula_weight         848.25
_chemical_name_systematic
;
Di-\m-methoxido-\m-oxido-bis[triphenylantimony(V)] methanol disolvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7666(3)
_cell_length_b                   20.9205(5)
_cell_length_c                   16.5619(5)
_cell_measurement_reflns_used    6848
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.2492
_cell_measurement_theta_min      3.7804
_cell_volume                     3730.45(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford Xcalibur KappaCCD'
_diffrn_measurement_method       \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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15055
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0343P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2632
_reflns_number_total             3877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bq2171.cif
_cod_data_source_block           I
_cod_database_code               2224551
_cod_database_fobs_code          2224551