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_1575823
_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            'C39 H29 Cl4 Ir N6 S2'
_chemical_formula_weight         979.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3899(6)
_cell_length_b                   27.4979(17)
_cell_length_c                   15.7602(10)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      74.53
_cell_measurement_theta_min      3.23
_cell_volume                     4502.7(5)
_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      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55881
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.572
_diffrn_reflns_theta_min         3.214
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    9.049
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.3871
_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    1.445
_exptl_crystal_description       needle
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 3720 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.6955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                8488
_reflns_number_total             9038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04772b2.cif
_cod_data_source_block           8_c_sq
_cod_depositor_comments
'Adding full bibliography for 1575823--1575825.cif.'
_cod_database_code               1575823
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              8633
_shelx_fab_checksum              73613