Cyclometallated iridium(III) complexes: ligand-driven selectivity for chemotherapy and photodynamic therapy.
Morales-Pioz, Eva; Redrado, Marta; Benedi, Andrea; de Aquino, Araceli; García-Orduña, Pilar; Royo-Cañas, María; Godino, Javier; Marzo, I.; Rodríguez, Laura; Gimeno, M Concepción; Fernández-Moreira, Vanesa; Chemical communications (Cambridge, England) 61 (2025) 19237–19240; doi:10.1039/d5cc04768d

data_7135141
_publ_section_title
;
 Cyclometallated iridium(III) complexes: ligand-driven selectivity for
 chemotherapy and photodynamic therapy.
;
_journal_issue                   97
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              19237
_journal_page_last               19240
_journal_paper_doi               10.1039/d5cc04768d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C38 H25 Ir N5 S2, C H2 Cl2, Cl, 1.5[CH2Cl2]'
_chemical_formula_sum            'C40.5 H30 Cl6 Ir N5 S2'
_chemical_formula_weight         1055.71
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-27 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.064(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.353(2)
_cell_length_b                   15.201(2)
_cell_length_c                   20.751(3)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.360
_cell_measurement_theta_min      2.243
_cell_volume                     4211.3(10)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  Bruker_D8_VENTURE
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1720
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83463
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.963
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1885 before and 0.0851 after correction.
The Ratio of minimum to maximum transmission is 0.6202.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       plate
_exptl_crystal_F_000             2076
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether / pentane / dichloromethane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.008
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         10388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0720P)^2^+11.1980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7102
_reflns_number_total             10388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04768d2.cif
_cod_data_source_block           cmpnd_3
_cod_depositor_comments          'Adding full bibliography for 7135141.cif.'
_cod_original_cell_volume        4211.4(10)
_cod_original_formula_sum        'C40.50 H30 Cl6 Ir N5 S2'
_cod_database_code               7135141
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C12(H12), C25(H25), C3(H3), C27(H27), C28(H28), C10(H10), C9(H9),
 C15(H15), C11(H11), C5(H5A), C18(H18), C22(H22), C4(H4), C16(H16), C29(H29),
 C37(H37), C30(H30), C36(H36), C24(H24), C23(H23), C17(H17), C35(H35), C34(H34)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 267 electrons were 
found in a volume of 1028\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[CH2Cl2] per formula unit 
which account for 252 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              60443
_shelx_hkl_checksum              72799
_shelx_fab_checksum              28336
_olex2_submission_special_instructions 'No special instructions were received'