Crystal structure and Hirshfeld surface analysis of the organic–inorganic hybrid compound tris(2-iodoethylammonium) hexaiodidobismuthate(III)
Kucheriv, Olesia I.; Ovdenko, Valeriia M.; Kuzevanova, Iryna S.; Golenya, Irina A.; Gural'skiy, Il'ya A.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025000386

data_2023361
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the
 organic--inorganic hybrid compound tris(2-iodoethylammonium)
 hexaiodidobismuthate(III)
;
_journal_coeditor_code           WM5745
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000386
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '(C2 H7 I N)3, [Bi I6]'
_chemical_formula_moiety         '3(C2 H7 I N +), Bi I6 3-'
_chemical_formula_sum            'C6 H21 Bi I9 N3'
_chemical_formula_weight         1486.34
_chemical_name_systematic
;
Tris(2-iodoethylammonium) hexaiodidobismuthate(III)
;
_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
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                107.689(2)
_cell_angle_beta                 107.067(2)
_cell_angle_gamma                92.749(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5014(2)
_cell_length_b                   12.8233(3)
_cell_length_c                   13.6364(3)
_cell_measurement_reflns_used    12539
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2300
_cell_measurement_theta_min      2.5210
_cell_volume                     1338.49(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19499
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.422
_diffrn_reflns_theta_min         2.535
_exptl_absorpt_coefficient_mu    16.961
_exptl_absorpt_correction_T_max  0.506
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.944
_refine_ls_extinction_coef       0.00014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0173P)^2^+0.4063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                5947
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5745.cif
_cod_data_source_block           I
_cod_database_code               2023361
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.484
_shelx_hkl_checksum              45410
_shelx_res_checksum              64006