Structures of the BrF4+ and IF4+ Cations
Ashwani Vij; Fook S. Tham; Vandana Vij; William W. Wilson; Karl O. Christe; Inorganic Chemistry 41 (2002) 6397–6403; doi:10.1021/ic025900q

data_4318956
_publ_section_title
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 Structures of the BrF4+ and IF4+ Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6397
_journal_page_last               6403
_journal_paper_doi               10.1021/ic025900q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'F10 I Sb'
_chemical_formula_weight         438.65
_chemical_name_common            'tetrafluoroiodate hexafluoroantimonate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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            8
_cell_length_a                   8.2702(9)
_cell_length_b                   8.3115(9)
_cell_length_c                   20.607(2)
_cell_measurement_reflns_used    '90 frames'
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      1.98
_cell_volume                     1416.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      233(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3584
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        '< 1%'
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_interval_time  'start and end of data collection'
_exptl_absorpt_coefficient_mu    8.396
_exptl_absorpt_correction_T_max  0.6328
_exptl_absorpt_correction_T_min  0.1520
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Color
_exptl_crystal_density_diffrn    4.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Squar
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00289(16)
_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   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0380P)^2^+0.9380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                631
_reflns_number_total             726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025900q_s1_2.cif
_cod_data_source_block           IF4SbF6
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4318956