[Br<sub>4</sub>F<sub>21</sub>]<sup>-</sup> - a unique molecular tetrahedral interhalogen ion containing a μ<sub>4</sub>-bridging fluorine atom surrounded by BrF<sub>5</sub> molecules.
Möbs, Martin; Graubner, Tim; Karttunen, Antti J.; Kraus, Florian; Chemical science 15 (2024) 3273–3278; doi:10.1039/d3sc06688f

data_1570812
_publ_section_title
;
 [Br<sub>4</sub>F<sub>21</sub>]<sup>-</sup> - a unique molecular
 tetrahedral interhalogen ion containing a &#x3bc;<sub>4</sub>-bridging
 fluorine atom surrounded by BrF<sub>5</sub> molecules.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3273
_journal_page_last               3278
_journal_paper_doi               10.1039/d3sc06688f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '5(Br F5), C4 H12 N, F'
_chemical_formula_sum            'C4 H12 Br5 F26 N'
_chemical_formula_weight         967.70
_chemical_name_systematic
'Tetramethylammonium (henicosafluoridotetrabromate(V))-bromine pentafluoride (1/1)'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-29 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.389(4)
_cell_length_b                   13.389(4)
_cell_length_c                   13.389(4)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.1300
_cell_measurement_theta_min      2.1512
_cell_volume                     2400.2(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Diamond V4.6.8 (Brandenburg, Crystal Impact)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.745
_diffrn_reflns_theta_min         2.151
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    8.569
_exptl_absorpt_correction_T_max  0.2047
_exptl_absorpt_correction_T_min  0.0987
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.431
_exptl_crystal_size_min          0.331
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0445P)^2^+0.2842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3042
_reflns_number_total             3221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06688f2.cif
_cod_data_source_block           '[N(CH3)4][Br4F21]-BrF5'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570812.cif.
;
_cod_original_cell_volume        2400(2)
_cod_database_code               1570812
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.164
_shelx_res_checksum              4279
_shelx_hkl_checksum              70845