Organoantimony(V) Oxido Cubane Cluster [(p-X-C6H4Sb)4(O)4(Ph2SiO2)4] (X = Cl, Br) Stabilized by Diphenyldisiloxides
Prabhu, M. Santhana Raj; Jami, Ananda Kumar; Baskar, Viswanathan; Organometallics 28 (2009) 3953–; doi:10.1021/om900244t

data_4069519
_publ_section_title
;
 Organoantimony(V) Oxido Cubane Cluster [(p-X-C6H4Sb)4(O)4(Ph2SiO2)4] (X =
 Cl, Br) Stabilized by Diphenyldisiloxides
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3953
_journal_paper_doi               10.1021/om900244t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C72 H76 Br4 O22 Sb4 Si4'
_chemical_formula_sum            'C72 H76 Br4 O22 Sb4 Si4'
_chemical_formula_weight         2212.33
_chemical_name_systematic
; 
 ? 
;
_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                 111.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.949(4)
_cell_length_b                   15.262(3)
_cell_length_c                   24.924(4)
_cell_measurement_reflns_used    6731
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.60
_cell_volume                     8833(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41898
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.139
_exptl_absorpt_correction_T_max  0.8588
_exptl_absorpt_correction_T_min  0.3389
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABAS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0511
_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^)+(0.1234P)^2^+16.7607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                6201
_reflns_number_total             7857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900244t_si_002.cif
_cod_data_source_block           for_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4069519