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_7251662
_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_sum            'C9 H12 Cl N O2'
_chemical_formula_weight         201.65
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-11-23 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   27.746(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1052.2(6)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0941
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.937
_exptl_absorpt_coefficient_mu    0.332
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             424
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0302P)^2^+0.4921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1591
_reflns_number_total             1869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09394e1.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7251662
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              43171