Redetermination of the crystal structure of K[BrF4] from single-crystal X-ray diffraction data
Ivlev, Sergei I.; Kraus, Florian; IUCrData 3 (2018) x180646–; doi:10.1107/S2414314618006466

data_1549359
_publ_section_title
;
 Redetermination of the crystal structure of K[BrF4] from single-crystal
 X-ray diffraction data
;
_journal_coeditor_code           WM4077
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x180646
_journal_paper_doi               10.1107/S2414314618006466
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'K +, Br F4 -'
_chemical_formula_moiety         'K +, Br F4 -'
_chemical_formula_sum            'Br F4 K'
_chemical_formula_weight         195.01
_chemical_melting_point          533
_chemical_name_common            'Potassium Tetrafluorobromate'
_chemical_name_systematic        'Potassium tetrafluoridobromate(III)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0999(6)
_cell_length_b                   6.0999(6)
_cell_length_c                   11.0509(14)
_cell_measurement_reflns_used    3833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      3.69
_cell_volume                     411.19(8)
_computing_cell_refinement
;
Recipe in X-AREA (Stoe & Cie, 2015)
;
_computing_data_collection
;
WinXpose in X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
Integrate in X-AREA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.840
_diffrn_reflns_theta_min         3.687
_exptl_absorpt_coefficient_mu    10.950
_exptl_absorpt_correction_T_max  0.2721
_exptl_absorpt_correction_T_min  0.1566
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED32 and X-SHAPE; Stoe & Cie, 2017)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.150
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.733
_refine_ls_extinction_coef       0.0087(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+0.2331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                198
_reflns_number_total             214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4077sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        411.19(10)
_cod_database_code               1549359
_cod_database_fobs_code          1549359
_shelx_estimated_absorpt_t_min   0.186
_shelx_estimated_absorpt_t_max   0.337
_shelx_hkl_checksum              45257
_shelx_res_checksum              94886