Crystal structure, optical characterization, conduction and relaxation mechanisms of a new hybrid compound (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>[Sb<sub>2</sub>Cl<sub>8</sub>].
Chaabane, I.; Rekik, W.; Ghalla, H.; Zaghrioui, M.; Lhoste, J.; Oueslati, A.; RSC advances 14 (2024) 3588–3598; doi:10.1039/d3ra08885e

data_7248098
_publ_section_title
;
 Crystal structure, optical characterization, conduction and relaxation
 mechanisms of a new hybrid compound
 (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>[Sb<sub>2</sub>Cl<sub>8</sub>].
;
_journal_issue                   5
_journal_name_full               'RSC advances'
_journal_page_first              3588
_journal_page_last               3598
_journal_paper_doi               10.1039/d3ra08885e
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C12 H18 Cl8 N4 Sb2'
_chemical_formula_weight         745.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-27 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                86.352(6)
_cell_angle_beta                 69.069(5)
_cell_angle_gamma                74.829(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9767(7)
_cell_length_b                   9.0843(8)
_cell_length_c                   9.3456(8)
_cell_measurement_reflns_used    1339
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      2.324
_cell_volume                     610.14(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.324
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_description       platelet
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0105P)^2^+0.3054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2417
_reflns_number_total             2796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra08885e2.cif
_cod_data_source_block           shelx
_cod_database_code               7248098
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57883
_shelx_hkl_checksum              64798