Correlated structural, vibrational and dielectric properties of the [(C<sub>4</sub>H<sub>9</sub>)<sub>4</sub>N]<sub>2</sub>CoBr<sub>4</sub> compound: origin of low-frequency polarization.
Briki, Ridha; Ben Brahim, Khawla; Ben Gzaiel, Malika; Alsobai, Nourah A.; Rekik, Walid; Oueslati, Abderrazek; RSC advances 16 (2026) 3791–3802; doi:10.1039/d5ra09416j

data_7251735
_publ_section_title
;
 Correlated structural, vibrational and dielectric properties of the
 [(C<sub>4</sub>H<sub>9</sub>)<sub>4</sub>N]<sub>2</sub>CoBr<sub>4</sub>
 compound: origin of low-frequency polarization.
;
_journal_issue                   4
_journal_name_full               'RSC advances'
_journal_page_first              3791
_journal_page_last               3802
_journal_paper_doi               10.1039/d5ra09416j
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C32 H72 Br4 Co N2'
_chemical_formula_weight         863.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-25 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.185(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1580(2)
_cell_length_b                   16.6083(2)
_cell_length_c                   16.9298(2)
_cell_measurement_reflns_used    74808
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      1.786
_cell_volume                     4206.89(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_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            74808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.786
_exptl_absorpt_coefficient_mu    4.228
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       prism
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8288
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0631P)^2^+6.4628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3876
_reflns_number_total             8288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09416j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251735
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82381