Synthesis, crystal structure, vibrational study, optical characterization, Hirshfeld surface analysis and dielectric studies of a new indium-based hybrid material formulated as [(C<sub>9</sub>H<sub>8</sub>N)<sub>2</sub>(InCl<sub>6</sub>)·2(H<sub>2</sub>O)].
Khachroum, Hajer; Ben Rhaiem, Abdallah; Abdelbaky, Mohammed S. M.; Dammak, Mohamed; García-Granda, Santiago; RSC advances 15 (2025) 13628–13642; doi:10.1039/d5ra01127b

data_7250350
_publ_section_title
;
 Synthesis, crystal structure, vibrational study, optical
 characterization, Hirshfeld surface analysis and dielectric studies of a
 new indium-based hybrid material formulated as
 [(C<sub>9</sub>H<sub>8</sub>N)<sub>2</sub>(InCl<sub>6</sub>)&#xb7;2(H<sub>2</sub>O)].
;
_journal_issue                   17
_journal_name_full               'RSC advances'
_journal_page_first              13628
_journal_page_last               13642
_journal_paper_doi               10.1039/d5ra01127b
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '2(C9 H8 N), Cl6 In, 2(H2 O)'
_chemical_formula_sum            'C18 H20 Cl6 In N2 O2'
_chemical_formula_weight         623.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2hz9mf
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-10-21T17:48:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-02-02 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                76.573(4)
_cell_angle_beta                 80.404(4)
_cell_angle_gamma                66.171(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4718(3)
_cell_length_b                   8.1648(5)
_cell_length_c                   10.7809(5)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.5190
_cell_measurement_theta_min      2.7640
_cell_measurement_wavelength     0.71073
_cell_volume                     583.22(6)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16579
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.464
_diffrn_reflns_theta_min         2.774
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.751
_refine_diff_density_min         -1.84
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.136
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.5809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0
_reflns_number_gt                2278
_reflns_number_total             3854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01127b2.cif
_cod_data_source_block           shelx
_cod_database_code               7250350
_shelx_estimated_absorpt_t_min   0.609
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              72510