Structure, Photophysical and Electrochemical Properties, Biomolecular Interactions, and Intracellular Uptake of Luminescent Cyclometalated Iridium(III) Dipyridoquinoxaline Complexes
Kenneth Yin Zhang; Steve Po-Yam Li; Nianyong Zhu; Iyana Wai-Shan Or; Maggie Shau-Ha Cheung; Yun-Wah Lam; Kenneth Kam-Wing Lo; Inorganic Chemistry 49 (2010) 2530–2540; doi:10.1021/ic902465b

data_4315097
_publ_section_title
;
 Structure, Photophysical and Electrochemical Properties, Biomolecular
 Interactions, and Intracellular Uptake of Luminescent Cyclometalated
 Iridium(III) Dipyridoquinoxaline Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2530
_journal_page_last               2540
_journal_paper_doi               10.1021/ic902465b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C47 H34 F6 Ir N6 O P'
_chemical_formula_sum            'C47 H34 F6 Ir N6 O P'
_chemical_formula_weight         1035.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.984(2)
_cell_length_b                   15.626(3)
_cell_length_c                   22.597(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4193.9(14)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22102
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                4050
_reflns_number_total             7007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902465b_si_001.cif
_cod_data_source_block           mar1593
_cod_database_code               4315097