Redetermination of the crystal structure of caesium tetrafluoridobromate(III) from single-crystal X-ray diffraction data
Malin, Artem V.; Ivlev, Sergei I.; Ostvald, Roman V.; Kraus, Florian; IUCrData 5 (2020) x200114–; doi:10.1107/S2414314620001145

data_1557209
_publ_section_title
;
 Redetermination of the crystal structure of caesium
 tetrafluoridobromate(III) from single-crystal X-ray diffraction data
;
_journal_coeditor_code           WM4121
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x200114
_journal_paper_doi               10.1107/S2414314620001145
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'Cs Br F4'
_chemical_formula_moiety         'Br F4 -, Cs +'
_chemical_formula_sum            'Br Cs F4'
_chemical_formula_weight         288.82
_chemical_name_common            'Caesium tetrafluoridobromate(III)'
_chemical_name_systematic        'Caesium tetrafluoridobromate(III)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m 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                   5.5075(3)
_cell_length_b                   6.7890(3)
_cell_length_c                   12.2572(6)
_cell_measurement_reflns_used    2913
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.77
_cell_measurement_theta_min      3.252
_cell_volume                     458.30(4)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates taken from previous refinement'
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8570
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.424
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.745
_exptl_absorpt_correction_T_max  0.5577
_exptl_absorpt_correction_T_min  0.3301
_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    4.186
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.876
_refine_ls_extinction_coef       0.00232(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0065P)^2^+0.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0212
_refine_ls_wR_factor_ref         0.0217
_reflns_number_gt                622
_reflns_number_total             669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4121sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1557209.cif.'
_cod_database_code               1557209
_cod_database_fobs_code          1557209
_shelx_estimated_absorpt_t_min   0.272
_shelx_estimated_absorpt_t_max   0.433
_shelx_hkl_checksum              6992
_shelx_res_checksum              18396