Triphenylbis[4-(trifluoromethyl)benzoato-κ<i>O</i>]antimony(V)
Quan, Li; Yin, Handong; Cui, Liansheng; Yang, Minglei; Wang, Daqi; Acta Crystallographica Section E 65 (2009) m656–m657; doi:10.1107/S1600536809017449

data_2221907
_publ_section_title
;
 Triphenylbis[4-(trifluoromethyl)benzoato-\k<i>O</i>]antimony(V)
;
_journal_coeditor_code           BH2229
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m656
_journal_page_last               m657
_journal_paper_doi               10.1107/S1600536809017449
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sb (C6 H5)3 (C8 H4 F3 O2)2]'
_chemical_formula_moiety         'C34 H23 F6 O4 Sb'
_chemical_formula_sum            'C34 H23 F6 O4 Sb'
_chemical_formula_weight         731.27
_chemical_name_systematic
;
Triphenylbis[4-(trifluoromethyl)benzoato-\k<i>O</i>]antimony(V)
;
_space_group_IT_number           171
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.9879(10)
_cell_length_b                   12.9879(10)
_cell_length_c                   16.042(2)
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.984
_cell_measurement_theta_min      2.212
_cell_volume                     2343.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.414
_refine_ls_abs_structure_details 'Flack (1983), 1284 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+2.131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                1962
_reflns_number_total             2719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2229.cif
_cod_data_source_block           I
_cod_database_code               2221907
_cod_database_fobs_code          2221907