Molecular superoxide radical photogeneration in cancer cells by dipyridophenazine iridium(iii) complexes
Novohradsky, Vojtech; Vigueras, Gloria; Pracharova, Jitka; Cutillas, Natalia; Janiak, Christoph; Kostrhunova, Hana; Brabec, Viktor; Ruiz, Jose; Kasparkova, Jana; Inorganic Chemistry Frontiers 6 (2019) 2500–; doi:10.1039/C9QI00811J

data_4350091
_publ_section_title
;
 Molecular superoxide radical photogeneration in cancer cells by
 dipyridophenazine iridium(iii) complexes
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2500
_journal_paper_doi               10.1039/C9QI00811J
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety
;
C54 H36 Ir N8, 0.5(C7.28 H6.56 Cl3.28), F6 P, 2.18(C2 H4 Cl2)
;
_chemical_formula_sum            'C62 H48 Cl6 F6 Ir N8 P'
_chemical_formula_weight         1454.95
_chemical_name_systematic
'(dipyrido[3,2-a:2',3'-c]phenazine-\k^2^N,N')-bis{1-methyl-2-(naphthalen-2-yl)-1H-benzo[d]imidazole-\kN,C)}-iridium(III) hexafluorophosphate 3(1,2-dichloroethane) 0.33hexane solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-02 deposited with the CCDC.	2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                65.102(3)
_cell_angle_beta                 83.431(3)
_cell_angle_gamma                78.541(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2342(14)
_cell_length_b                   15.3701(15)
_cell_length_c                   15.5819(15)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.64
_cell_measurement_theta_min      2.25
_cell_volume                     3028.7(5)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            330048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.599
_diffrn_reflns_theta_min         1.899
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane, hexane'
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         3.244
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         11401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0609P)^2^+17.7437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11041
_reflns_number_total             11401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00811j2.cif
_cod_data_source_block           P8_0m
_cod_database_code               4350091
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.732
_shelxl_version_number           2014-3
_shelx_res_checksum              81769
_shelx_hkl_checksum              25679