Next-generation cobalt hybrid material: structural, luminescence, and dielectric properties for advanced functional applications.
Khachroum, Hajer; Rhaiem, Abdallah Ben; Abdelbaky, Mohammed S. M.; García-Granda, Santiago; Dammak, Mohamed; RSC advances 15 (2025) 40687–40697; doi:10.1039/d5ra07430d

data_7251154
_publ_section_title
;
 Next-generation cobalt hybrid material: structural, luminescence, and
 dielectric properties for advanced functional applications.
;
_journal_issue                   48
_journal_name_full               'RSC advances'
_journal_page_first              40687
_journal_page_last               40697
_journal_paper_doi               10.1039/d5ra07430d
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C6 H4 N2), Cl4 Co'
_chemical_formula_sum            'C12 H8 Cl4 Co N4'
_chemical_formula_weight         408.95
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_Int_Tables_number      92
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-10-12
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-16 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8311(2)
_cell_length_b                   6.8311(2)
_cell_length_c                   36.092(3)
_cell_measurement_reflns_used    1558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8590
_cell_measurement_theta_min      3.0240
_cell_measurement_wavelength     0.71073
_cell_volume                     1684.19(16)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1418
_diffrn_reflns_av_unetI/netI     0.1892
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            12122
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         31.362
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                1076
_reflns_number_total             2758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra07430d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1684.21(18)
_cod_database_code               7251154
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.721
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97492
 0.02508
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C2(H2), C1(H1)
;
_shelx_res_checksum              25242
_olex2_submission_special_instructions 'No special instructions were received'