Iridium(iii) complexes with five-membered heterocyclic ligands for combined photodynamic therapy and photoactivated chemotherapy.
Wu, Na; Cao, Jian-Jun; Wu, Xiao-Wen; Tan, Cai-Ping; Ji, Liang-Nian; Mao, Zong-Wan; Dalton transactions (Cambridge, England : 2003) 46 (2017) 13482–13491; doi:10.1039/c7dt02477k

data_7702139
_publ_section_title
;
 Iridium(iii) complexes with five-membered heterocyclic ligands for
 combined photodynamic therapy and photoactivated chemotherapy.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13482
_journal_page_last               13491
_journal_paper_doi               10.1039/c7dt02477k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H24 Ir N6 , C F3 O3 S , C H2 Cl2'
_chemical_formula_sum            'C30 H26 Cl2 F3 Ir N6 O3 S'
_chemical_formula_weight         870.73
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-09 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0303(3)
_cell_length_b                   15.9300(2)
_cell_length_c                   17.5507(3)
_cell_measurement_reflns_used    15889
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      65.0160
_cell_measurement_theta_min      3.3050
_cell_volume                     6718.45(17)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29569
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.932
_diffrn_reflns_theta_max         64.932
_diffrn_reflns_theta_min         3.679
_exptl_absorpt_coefficient_mu    10.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         6.744
_refine_diff_density_min         -6.116
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1576P)^2^+155.5927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2479
_reflns_number_total             2932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02477k2.cif
_cod_data_source_block           c
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7702139
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.212
_shelx_estimated_absorpt_t_max   0.260
_shelx_res_checksum              83463
_shelx_fab_checksum              81224