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_7248597
_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            'C8 H20 I3 N'
_chemical_formula_weight         510.95
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_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
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_cell_angle_gamma                90
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_cell_length_c                   15.1632(6)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.23
_cell_volume                     3058.2(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
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_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.941
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.099
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00216(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0158P)^2^+4.3072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2284
_reflns_number_total             3098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00079j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7248597--7248598.cif.'
_cod_database_code               7248597
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57078