Molecular self-assembly of 1D linear and 2D T-shape polyiodide arrangements in two organic ammonium triiodide salts: supramolecular structures and density functional theory-based optical properties
Hamdouni, Monia; Hrizi, Chakib; Esghaier, Mohsen Ouled Mohamed; Knorr, Michael; Strohmann, Carsten; Chaabouni, Slaheddine; CrystEngComm 26 (2024) 2723–2736; doi:10.1039/D4CE00079J

data_7248598
_publ_section_title
;
 Molecular self-assembly of 1D linear and 2D T-shape polyiodide
 arrangements in two organic ammonium triiodide salts: supramolecular
 structures and density functional theory-based optical properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2723
_journal_page_last               2736
_journal_paper_doi               10.1039/D4CE00079J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C7 H12 I3 N2 O0.5'
_chemical_formula_weight         512.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-03-23 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.621(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9466(12)
_cell_length_b                   6.0287(4)
_cell_length_c                   13.6214(11)
_cell_measurement_reflns_used    1772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.12
_cell_measurement_theta_min      3.23
_cell_volume                     1379.35(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9572
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.018
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.766
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black/dark-red
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0264P)^2^+7.6179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1772
_reflns_number_total             2709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00079j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7248597--7248598.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C7 H12 I3 N2 O0.50'
_cod_database_code               7248598
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39935