Achieving Switchable UV/Vis Circularly Polarized Luminescence by Varying Excitation Wavelength in Chiral Indium Halides
Guo, Xin-Ping; Lin, HaoWei; Ablez, Abdusalam; Zhang, Sheng-Mao; Ren, Yu-Wei; Chen, Guo-Yang; Zhang, Wei-Yu; Du, Kezhao; Wang, Zeping; Huang, Xiao-Ying; Chemical Science  (2026) –; doi:10.1039/D5SC09439A

data_1576575
_publ_section_title
;
 Achieving switchable UV/Vis circularly polarized luminescence by varying
 excitation wavelength in chiral indium halides.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              7636
_journal_page_last               7642
_journal_paper_doi               10.1039/d5sc09439a
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_sum            'C15 H22 Cl5 In N4'
_chemical_formula_weight         550.43
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.182(2)
_cell_angle_beta                 90.902(2)
_cell_angle_gamma                93.030(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8432(2)
_cell_length_b                   11.9451(3)
_cell_length_c                   12.7802(3)
_cell_measurement_reflns_used    15491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7720
_cell_measurement_theta_min      1.7180
_cell_volume                     1040.25(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23573
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_min         1.598
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0527P)^2^+0.2593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.894
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                8591
_reflns_number_total             9596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09439a2.cif
_cod_data_source_block           x_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1576574--1576575.cif.'
_cod_database_code               1576575
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.776
_shelx_res_checksum              90647