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_7250659
_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         'C33 H20 F4 Ir N5 O'
_chemical_formula_sum            'C33 H20 F4 Ir N5 O'
_chemical_formula_weight         770.76
_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
_atom_sites_solution_primary     difmap
_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                 93.9220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.8730(12)
_cell_length_b                   10.6210(4)
_cell_length_c                   15.9665(5)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      2.67
_cell_volume                     5561.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/3 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41429
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.674
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.866
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0217
_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^)+16.8286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3935
_reflns_number_total             4846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra03076e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250659
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6000