Photochemical Properties of Red-Emitting Tris(cyclometalated) Iridium(III) Complexes Having Basic and Nitro Groups and Application to pH Sensing and Photoinduced Cell Death.
Kando, Aya; Hisamatsu, Yosuke; Ohwada, Hiroki; Itoh, Taiki; Moromizato, Shinsuke; Kohno, Masahiro; Aoki, Shin; Inorganic chemistry 54 (2015) 5342–5357; doi:10.1021/acs.inorgchem.5b00369

data_4342863
_publ_section_title
;
 Photochemical Properties of Red-Emitting Tris(cyclometalated)
 Iridium(III) Complexes Having Basic and Nitro Groups and Application to
 pH Sensing and Photoinduced Cell Death.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5342
_journal_page_last               5357
_journal_paper_doi               10.1021/acs.inorgchem.5b00369
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C48 H33 Ir N6 O6'
_chemical_formula_weight         982.00
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.096(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.902(3)
_cell_length_b                   29.796(4)
_cell_length_c                   17.541(2)
_cell_measurement_temperature    273(2)
_cell_volume                     10361(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26028
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.943
_diffrn_reflns_theta_max         24.943
_diffrn_reflns_theta_min         1.633
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.4690
_exptl_absorpt_correction_T_min  0.2573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_refine_diff_density_max         3.784
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         9017
_refine_ls_number_restraints     1716
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1234P)^2^+126.4873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7237
_reflns_number_total             9017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00369_si_002.cif
_cod_data_source_block           c2c_a
_cod_depositor_comments          'Adding full bibliography for 4342863.cif.'
_cod_original_cell_volume        10360(2)
_cod_database_code               4342863
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5045
_shelx_hkl_checksum              15376