Imidazolium versus phenylalaninium hybrid salts: supramolecular control of electronic, nonlinear optical and bioactive properties
Walha, Sandra; Hussein, Rageh K.; Roisnel, Thierry; Ben Ahmed, Ali; RSC Advances 16 (2026) 10230–10242; doi:10.1039/D5RA09394E

data_7251661
_publ_section_title
;
 Imidazolium versus phenylalaninium hybrid salts: supramolecular control
 of electronic, nonlinear optical and bioactive properties
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              10230
_journal_page_last               10242
_journal_paper_doi               10.1039/D5RA09394E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C6 H10 I N3 O2'
_chemical_formula_sum            'C6 H10 I N3 O2'
_chemical_formula_weight         282.99
_chemical_melting_point          293
_chemical_name_systematic        'L-histidine Iodide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1hzxs5
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-09 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.8399(8)
_cell_length_b                   9.4995(8)
_cell_length_c                   24.376(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1815.4(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1732
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18694
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.713
_diffrn_reflns_theta_min         3.299
_exptl_absorpt_coefficient_mu    3.494
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0128P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                3375
_reflns_number_total             5760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09394e1.cif
_cod_data_source_block           shelx
_cod_database_code               7251661
_shelxl_version_number           2013-4
_shelx_res_checksum              36556