Unusual "mesoionic" N^S biscyclometallated iridium(iii) polypyridine complexes as photosensitisers for photodynamic therapy and type II immunogenic cell death inducers.
Shum, Justin; Leung, Peter Kam-Keung; Huang, Lili; Lee, Lawrence Cho-Cheung; Yarshova, Maryana; Cheng, Lin; Pan, Yi; Chiang, Michael Wai-Lun; Yiu, Ken Shek-Man; Lau, Kai-Chung; Tang, Ben Zhong; Lo, Kenneth Kam-Wing; Chemical science 16 (2025) 20931–20941; doi:10.1039/d5sc04772b

data_1575824
_publ_section_title
;
 Unusual "mesoionic" N^S biscyclometallated iridium(iii) polypyridine
 complexes as photosensitisers for photodynamic therapy and type II
 immunogenic cell death inducers.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              20931
_journal_page_last               20941
_journal_paper_doi               10.1039/d5sc04772b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C42.5 H28 Cl3 Ir N6 S2'
_chemical_formula_weight         985.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-09-23 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.713(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.307(4)
_cell_length_b                   17.002(3)
_cell_length_c                   18.109(4)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.43
_cell_volume                     3763.2(16)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         2.248
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    3.914
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0445P)^2^+8.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5731
_reflns_number_total             7717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04772b2.cif
_cod_data_source_block           081723a_justin
_cod_depositor_comments
'Adding full bibliography for 1575823--1575825.cif.'
_cod_original_cell_volume        3763.0(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42.50 H28 Cl3 Ir N6 S2'
_cod_database_code               1575824
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              76721