Synthesis and characterization of salts containing the BrO(3)F(2)(-) anion; a rare example of a bromine(VII) species.
Lehmann, John F.; Schrobilgen, Gary J.; Journal of the American Chemical Society 127 (2005) 9416–9427; doi:10.1021/ja0402607

data_4122208
_publ_section_title
;
 Synthesis and characterization of salts containing the BrO(3)F(2)(-)
 anion; a rare example of a bromine(VII) species.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9416
_journal_page_last               9427
_journal_paper_doi               10.1021/ja0402607
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C4 H12 Br F2 N O3'
_chemical_formula_weight         240.06
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5718(7)
_cell_length_b                   8.5718(7)
_cell_length_c                   5.8117(6)
_cell_measurement_temperature    100(2)
_cell_volume                     427.02(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10620
_diffrn_reflns_theta_full        36.64
_diffrn_reflns_theta_max         36.64
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    4.812
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.014(4)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.2952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                537
_reflns_number_total             615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0402607.cif
_cod_data_source_block           '[N(CH3)4][BrO3F2]'
_cod_database_code               4122208