Comprehensive structural and DFT analysis of a newly synthesized bismuth-based organic-inorganic hybrid material: in-depth insights into vibrational, optical, and photoluminescence properties of (C<sub>8</sub>H<sub>14</sub>N<sub>2</sub>)<sub>2</sub>[Bi<sub>2</sub>Br<sub>10</sub>]·2H<sub>2</sub>O.
Alibi, Amin; Elleuch, Nour; Shova, Sergiu; Lhoste, Jerome; Duval, Guillaume; Boujelbene, Mohamed; RSC advances 15 (2025) 40439–40455; doi:10.1039/d5ra06614j

data_7251131
_publ_section_title
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 Comprehensive structural and DFT analysis of a newly synthesized
 bismuth-based organic-inorganic hybrid material: in-depth insights into
 vibrational, optical, and photoluminescence properties of
 (C<sub>8</sub>H<sub>14</sub>N<sub>2</sub>)<sub>2</sub>[Bi<sub>2</sub>Br<sub>10</sub>]&#xb7;2H<sub>2</sub>O.
;
_journal_issue                   48
_journal_name_full               'RSC advances'
_journal_page_first              40439
_journal_page_last               40455
_journal_paper_doi               10.1039/d5ra06614j
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'Bi2 Br10, 2(H2 O), 2(C8 H14 N2)'
_chemical_formula_sum            'C16 H32 Bi2 Br10 N4 O2'
_chemical_formula_weight         1529.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
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2025-09-22 deposited with the CCDC.	2025-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.685(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6409(2)
_cell_length_b                   12.0862(2)
_cell_length_c                   14.1356(4)
_cell_measurement_reflns_used    8924
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.6
_cell_volume                     1722.14(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11215
_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         2.631
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    21.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.950
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.893
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00152(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+1.9966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2853
_reflns_number_total             3036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra06614j2.cif
_cod_data_source_block           shs_559_mobo_auto
_cod_original_cell_volume        1722.13(7)
_cod_database_code               7251131
_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, All O(H,H) groups
2.a Free rotating group:
 O1(H1B,H1C)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;