Structural elucidation and interaction profiling of a novel bismuth-based organic–inorganic hybrid: (C8H14N2)3(BiCl6)2
Alibi, Amin; Elleuch, Nour; Lhoste, Jerome; Amiard, Frédiric; Shova, Sergiu; Boujelbene, Mohamed; RSC Advances 16 (2026) 19366–19378; doi:10.1039/D6RA01928E

data_7251878
_publ_section_title
;
 Structural elucidation and interaction profiling of a novel bismuth-based
 organic--inorganic hybrid: (C8H14N2)3(BiCl6)2
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              19366
_journal_page_last               19378
_journal_paper_doi               10.1039/D6RA01928E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         '2(Bi Cl6), 3(C8 H14 N2)'
_chemical_formula_sum            'C24 H42 Bi2 Cl12 N6'
_chemical_formula_weight         1257.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2mmskm
_audit_creation_date             2025-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-18 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1677(3)
_cell_length_b                   11.9461(2)
_cell_length_c                   25.6539(5)
_cell_measurement_reflns_used    99611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     4527.53(15)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.446
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       'Block, clear light colourless'
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+6.1510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5402
_reflns_number_total             7995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ra01928e2.cif
_cod_data_source_block           m43-rt-16h_auto
_cod_database_code               7251878
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), C22(H22A,H22B), C23(H23A,H23B), N2(H2A,H2B), C6(H6C,H6D), C7(H7A,
 H7B), N4(H4A,H4B), C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C17(H17), C18(H18), C20(H20), C21(H21), N1(H1), C1(H1A), C2(H2),
 C4(H4), C5(H5A), N3(H3), C9(H9), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;