Behavior of BrO3F and ClO3F Toward Strong Lewis Acids and the Characterization of [XO2][SbF6] (X = Cl, Br) by Single Crystal X-ray Diffraction, Raman Spectroscopy, and Computational Methods
John F. Lehmann; Sebastian Riedel; Gary J. Schrobilgen; Inorganic Chemistry 47 (2008) 8343–8356; doi:10.1021/ic800929h

data_4305989
_publ_section_title
;
Behavior of BrO3F and ClO3F Toward Strong Lewis Acids and the
Characterization of [XO2][SbF6] (X = Cl, Br) by Single Crystal X-ray
Diffraction, Raman Spectroscopy, and Computational Methods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8343
_journal_page_last               8356
_journal_paper_doi               10.1021/ic800929h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Sb F6, Br O2'
_chemical_formula_sum            'Br F6 O2 Sb'
_chemical_formula_weight         347.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2508(15)
_cell_length_b                   5.7788(12)
_cell_length_c                   10.045(2)
_cell_measurement_temperature    100(2)
_cell_volume                     306.67(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5044
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    11.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    3.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0339(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0130
_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^)+(0.0133P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                691
_reflns_number_total             695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800929h-file003_1.cif
_cod_data_source_block           BrO2SbF6
_cod_original_cell_volume        306.66(19)
_cod_database_code               4305989