Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction data
Malin, Artem V.; Ivlev, Sergei I.; Ostvald, Roman V.; Kraus, Florian; IUCrData 4 (2019) x191595–; doi:10.1107/S2414314619015955

data_1556408
_publ_section_title
;
 Rubidium tetrafluoridobromate(III): redetermination of the crystal
 structure from single-crystal X-ray diffraction data
;
_journal_coeditor_code           WM4118
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191595
_journal_paper_doi               10.1107/S2414314619015955
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'Rb Br F4'
_chemical_formula_moiety         'Rb +, Br F4 -'
_chemical_formula_structural     'Rb (Br F4)'
_chemical_formula_sum            'Br F4 Rb'
_chemical_formula_weight         241.38
_chemical_name_common            'Rubidium tetrafluoridobromate(III)'
_chemical_name_systematic
;
Rubidium 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'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2991(5)
_cell_length_b                   6.2991(5)
_cell_length_c                   11.4659(10)
_cell_measurement_reflns_used    285
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      4.52
_cell_volume                     454.95(6)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
APEX3 (Bruker, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.312
_diffrn_reflns_theta_min         3.554
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.612
_exptl_absorpt_correction_T_max  0.4803
_exptl_absorpt_correction_T_min  0.1505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.524
_exptl_crystal_density_meas      3.33
_exptl_crystal_density_method    'helium pycnometry'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.726
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0040P)^2^+1.2951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0378
_reflns_number_gt                189
_reflns_number_total             322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4118sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        454.95(8)
_cod_database_code               1556408
_cod_database_fobs_code          1556408
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.573
_shelx_hkl_checksum              93518
_shelx_res_checksum              88246