Synthesis and zero-dimensional structure of a new lead-free organic–inorganic[(C2H5)4N]3Bi2I9 compound: a promising material for optoelectronic devices
Elgahami, Hanen; Ben Brahim, Khawla; Hajlaoui, Sondes; Alamri, Mona A.; Corbel, Gwenaël; Oueslati, Abderrazek; RSC Advances 16 (2026) 10785–10797; doi:10.1039/D5RA09365A

data_7251673
_publ_section_title
;
 Synthesis and zero-dimensional structure of a new lead-free
 organic--inorganic[(C2H5)4N]3Bi2I9 compound: a promising material for
 optoelectronic devices
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              10785
_journal_page_last               10797
_journal_paper_doi               10.1039/D5RA09365A
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C24 H60 Bi2 I9 N3'
_chemical_formula_weight         1950.81
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-11-07 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                88.894(2)
_cell_angle_beta                 64.7020(10)
_cell_angle_gamma                61.4790(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1244(4)
_cell_length_b                   11.1286(4)
_cell_length_c                   12.4964(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1195.24(8)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0516
_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       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14631
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        18.847
_diffrn_reflns_theta_max         18.847
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    13.181
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_F_000             868
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1728 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3682
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                3626
_reflns_number_total             3682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09365a1.cif
_cod_data_source_block           shelx
_cod_database_code               7251673
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              17777