A zero-dimensional (C6H9N2)3[BiCl6] hybrid material: synthesis and structural, optical, and electrical conductivity
Altalib, Rima; Ghoudi, Arafet; Tliha, Mohamed; Naouari, Raja; Rekik, Walid; Lhoste, Jerome; Oueslati, Abderrazek; RSC Advances 15 (2025) 33946–33961; doi:10.1039/D5RA01766A

data_7250866
_publ_section_title
;
 A zero-dimensional (C6H9N2)3[BiCl6] hybrid material: synthesis and
 structural, optical, and electrical conductivity
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              33946
_journal_page_last               33961
_journal_paper_doi               10.1039/D5RA01766A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C18 H27 Bi Cl6 N6'
_chemical_formula_weight         749.13
_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
;
2024-12-27 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.5580(10)
_cell_angle_beta                 104.4070(10)
_cell_angle_gamma                100.5740(10)
_cell_formula_units_Z            4
_cell_length_a                   14.3578(3)
_cell_length_b                   14.4070(3)
_cell_length_c                   14.4113(3)
_cell_measurement_reflns_used    27100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      1.518
_cell_volume                     2696.60(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27100
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.518
_exptl_absorpt_coefficient_mu    7.151
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELX97; Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.780
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0220P)^2^+3.5289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7733
_reflns_number_total             11839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01766a2.cif
_cod_data_source_block           shelx
_cod_database_code               7250866
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69878