Anticancer efficacy of bis-heteroleptic iridium(iii) complexes with difluoro-substituted phenylpyridine ligands
Behera, Suvasmita; Pradhan, Kahnu Charan; Barik, Sahadev; Sarkar, Moloy; Kumar, Jagadish; Dandapat, Jagneshwar; Pradhan, Jyotsnarani; Pal, Satyanarayan; RSC Advances 15 (2025) 22875–22888; doi:10.1039/D5RA03076E

data_7250658
_publ_section_title
;
 Anticancer efficacy of bis-heteroleptic iridium(iii) complexes with
 difluoro-substituted phenylpyridine ligands
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              22875
_journal_page_last               22888
_journal_paper_doi               10.1039/D5RA03076E
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C28 H17 F4 Ir N4 O, C H4 O'
_chemical_formula_sum            'C29 H21 F4 Ir N4 O2'
_chemical_formula_weight         725.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-16 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.530(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.3021(7)
_cell_length_b                   10.5130(3)
_cell_length_c                   15.6391(4)
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6200
_cell_measurement_theta_min      4.4070
_cell_volume                     5146.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Wingx version 2021.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11983
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.094
_diffrn_reflns_theta_min         4.437
_exptl_absorpt_coefficient_mu    10.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.33867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       needle
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0522P)^2^+12.6522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4437
_reflns_number_total             5075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra03076e2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250658
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.155
_shelx_estimated_absorpt_t_max   0.185
_shelx_res_checksum              96920