Structure–activity insights into Benzimidazole-based Ir(III) cyclometallated complexes for cancer therapy
Fernández-Moreira, Vanesa; Morales-Pioz, Eva; Martínez-Estévez, Mónica; Benedí Visiedo, Andrea; Tejera-Ruiz, María; Marzo, Isabel; Gimeno, M. Concepción; Vazquez-Lopez, Ezequiel M.; García-Fontán, Soledad; Dalton Transactions  (2025) –; doi:10.1039/D5DT02366A

data_7719971
_publ_section_title
;
 Structure--activity insights into Benzimidazole-based Ir(III)
 cyclometallated complexes for cancer therapy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02366A
_journal_year                    2025
_chemical_formula_sum            'C57.7 H50.4 Cl4.4 Ir N7 O4'
_chemical_formula_weight         1254.03
_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
;
2025-09-30 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.818(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.908(3)
_cell_length_b                   16.4721(15)
_cell_length_c                   30.381(3)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.62
_cell_volume                     11325(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0767
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            98980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.273
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       needle
_exptl_crystal_F_000             5035
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.624
_refine_diff_density_min         -2.211
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0788
_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^)+(0.0803P)^2^+241.8648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8302
_reflns_number_total             9939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02366a2.cif
_cod_data_source_block           mo_con113v_0ms
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C57.70 H50.40 Cl4.40 Ir N7 O4'
_cod_database_code               7719971
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17342
_shelx_fab_checksum              87344