#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556408.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1556408
loop_
_publ_author_name
'Malin, Artem V.'
'Ivlev, Sergei I.'
'Ostvald, Roman V.'
'Kraus, Florian'
_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       'ω and φ 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
;
(SADABS; Krause et al., 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0040P)²+1.2951P] where P=(Fo²+2Fc²)/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 > 2σ(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
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.120
_shelx_estimated_absorpt_t_max   0.573
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Br Br1 0.500000 0.000000 0.500000 0.00663(14) Uani d 1
Rb Rb1 0.500000 0.500000 0.750000 0.00956(15) Uani d 1
F F1 0.6501(2) 0.1501(2) 0.61660(13) 0.0138(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F1 Br1 F1 . 17_656 180.0
F1 Br1 F1 . 18_556 90.01(10)
F1 Br1 F1 17_656 18_556 89.99(10)
F1 Br1 F1 . 2_655 89.99(10)
F1 Br1 F1 17_656 2_655 90.01(10)
F1 Br1 F1 18_556 2_655 180.0
F1 Rb1 F1 27_566 4_565 143.52(7)
F1 Rb1 F1 27_566 25_656 73.20(3)
F1 Rb1 F1 4_565 25_656 141.19(6)
F1 Rb1 F1 27_566 28_546 114.95(5)
F1 Rb1 F1 4_565 28_546 76.95(5)
F1 Rb1 F1 25_656 28_546 73.20(3)
F1 Rb1 F1 27_566 3_655 76.95(5)
F1 Rb1 F1 4_565 3_655 114.95(5)
F1 Rb1 F1 25_656 3_655 78.41(7)
F1 Rb1 F1 28_546 3_655 143.52(7)
F1 Rb1 F1 27_566 26_456 73.20(3)
F1 Rb1 F1 4_565 26_456 78.41(7)
F1 Rb1 F1 25_656 26_456 114.95(5)
F1 Rb1 F1 28_546 26_456 73.20(3)
F1 Rb1 F1 3_655 26_456 141.19(6)
F1 Rb1 F1 27_566 2_665 78.41(7)
F1 Rb1 F1 4_565 2_665 73.20(3)
F1 Rb1 F1 25_656 2_665 143.52(7)
F1 Rb1 F1 28_546 2_665 141.19(6)
F1 Rb1 F1 3_655 2_665 73.20(3)
F1 Rb1 F1 26_456 2_665 76.95(5)
F1 Rb1 F1 27_566 . 141.19(6)
F1 Rb1 F1 4_565 . 73.19(3)
F1 Rb1 F1 25_656 . 76.95(5)
F1 Rb1 F1 28_546 . 78.41(7)
F1 Rb1 F1 3_655 . 73.20(3)
F1 Rb1 F1 26_456 . 143.52(7)
F1 Rb1 F1 2_665 . 114.95(5)
F1 Rb1 Rb1 27_566 25_556 141.53(2)
F1 Rb1 Rb1 4_565 25_556 38.47(2)
F1 Rb1 Rb1 25_656 25_556 108.24(3)
F1 Rb1 Rb1 28_546 25_556 38.47(2)
F1 Rb1 Rb1 3_655 25_556 141.53(2)
F1 Rb1 Rb1 26_456 25_556 71.76(3)
F1 Rb1 Rb1 2_665 25_556 108.24(3)
F1 Rb1 Rb1 . 25_556 71.76(3)
F1 Rb1 Rb1 27_566 25_666 38.47(2)
F1 Rb1 Rb1 4_565 25_666 141.53(2)
F1 Rb1 Rb1 25_656 25_666 71.76(3)
F1 Rb1 Rb1 28_546 25_666 141.53(2)
F1 Rb1 Rb1 3_655 25_666 38.47(2)
F1 Rb1 Rb1 26_456 25_666 108.24(3)
F1 Rb1 Rb1 2_665 25_666 71.76(3)
F1 Rb1 Rb1 . 25_666 108.24(3)
Rb1 Rb1 Rb1 25_556 25_666 180.0
F1 Rb1 Rb1 27_566 25_566 71.76(3)
F1 Rb1 Rb1 4_565 25_566 71.76(3)
F1 Rb1 Rb1 25_656 25_566 141.53(2)
F1 Rb1 Rb1 28_546 25_566 108.24(3)
F1 Rb1 Rb1 3_655 25_566 108.24(3)
F1 Rb1 Rb1 26_456 25_566 38.47(2)
F1 Rb1 Rb1 2_665 25_566 38.47(2)
F1 Rb1 Rb1 . 25_566 141.53(2)
Rb1 Rb1 Rb1 25_556 25_566 90.0
Rb1 Rb1 Rb1 25_666 25_566 90.0
F1 Rb1 Rb1 27_566 25_656 108.24(3)
F1 Rb1 Rb1 4_565 25_656 108.24(3)
F1 Rb1 Rb1 25_656 25_656 38.47(2)
F1 Rb1 Rb1 28_546 25_656 71.76(3)
F1 Rb1 Rb1 3_655 25_656 71.76(3)
F1 Rb1 Rb1 26_456 25_656 141.53(2)
F1 Rb1 Rb1 2_665 25_656 141.53(2)
F1 Rb1 Rb1 . 25_656 38.47(2)
Rb1 Rb1 Rb1 25_556 25_656 90.0
Rb1 Rb1 Rb1 25_666 25_656 90.0
Rb1 Rb1 Rb1 25_566 25_656 180.0
Br1 F1 Rb1 . 25_656 126.98(3)
Br1 F1 Rb1 . . 126.98(3)
Rb1 F1 Rb1 25_656 . 103.05(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 F1 . 1.8905(16)
Br1 F1 17_656 1.8906(16)
Br1 F1 18_556 1.8906(16)
Br1 F1 2_655 1.8906(16)
Rb1 F1 27_566 2.8447(10)
Rb1 F1 4_565 2.8447(10)
Rb1 F1 25_656 2.8447(10)
Rb1 F1 28_546 2.8447(10)
Rb1 F1 3_655 2.8447(10)
Rb1 F1 26_456 2.8447(9)
Rb1 F1 2_665 2.8447(9)
Rb1 F1 . 2.8447(9)
Rb1 Rb1 25_556 4.4541(4)
Rb1 Rb1 25_666 4.4541(4)
Rb1 Rb1 25_566 4.4541(4)
Rb1 Rb1 25_656 4.4541(4)
