Barium bis[tetrafluoridobromate(III)]
Ivlev, Sergei I.; Kraus, Florian; IUCrData 6 (2021) x210735–; doi:10.1107/S2414314621007355

data_1564220
_publ_section_title
;
 Barium bis[tetrafluoridobromate(III)]
;
_journal_coeditor_code           WM4148
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x210735
_journal_paper_doi               10.1107/S2414314621007355
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'Ba 2+, 2Br F4 -'
_chemical_formula_moiety         'Ba 2+, 2(Br F4 -)'
_chemical_formula_sum            'Ba Br2 F8'
_chemical_formula_weight         449.16
_chemical_name_systematic
;
Barium bis[tetrafluoridobromate(III)]
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_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                   9.5823(6)
_cell_length_b                   9.5823(6)
_cell_length_c                   8.0380(11)
_cell_measurement_reflns_used    2706
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.34
_cell_measurement_theta_min      6.53
_cell_volume                     738.05(12)
_computing_cell_refinement
;
X-Area  (Stoe, 2020)
;
_computing_data_collection
;
X-Area (Stoe, 2020)
;
_computing_data_reduction
;
X-Area  (Stoe, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2012
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         79.085
_diffrn_reflns_theta_min         6.533
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    55.597
_exptl_absorpt_correction_T_max  0.3622
_exptl_absorpt_correction_T_min  0.0679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[X-AREA (Stoe, 2020) based on Koziskova <i>et al.</i>, (2016)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.046
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 266 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.012(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0910P)^2^+5.3796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                688
_reflns_number_total             746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4148sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        738.05(14)
_cod_database_code               1564220
_shelx_estimated_absorpt_t_min   0.361
_shelx_estimated_absorpt_t_max   0.580
_shelx_hkl_checksum              93358
_shelx_res_checksum              78009
_cod_database_fobs_code 1564220