Dual-Emissive Cyclometalated Iridium(III) Polypyridine Complexes as Ratiometric Biological Probes and Organelle-Selective Bioimaging Reagents.
Zhang, Kenneth Yin; Liu, Hua-Wei; Tang, Man-Chung; Choi, Alex Wing-Tat; Zhu, Nianyong; Wei, Xi-Guang; Lau, Kai-Chung; Lo, Kenneth Kam-Wing; Inorganic chemistry 54 (2015) 6582–6593; doi:10.1021/acs.inorgchem.5b00944

data_4343366
_publ_section_title
;
 Dual-Emissive Cyclometalated Iridium(III) Polypyridine Complexes as
 Ratiometric Biological Probes and Organelle-Selective Bioimaging
 Reagents.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6582
_journal_page_last               6593
_journal_paper_doi               10.1021/acs.inorgchem.5b00944
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C44 H50 F6 Ir N6 P'
_chemical_formula_sum            'C44 H50 F6 Ir N6 P'
_chemical_formula_weight         1000.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.89(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   15.378(3)
_cell_length_b                   23.778(5)
_cell_length_c                   12.132(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4394.2(15)
_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    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15654
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_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          0.0965
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3313
_reflns_number_total             3976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00944_si_002.cif
_cod_data_source_block           mar1895
_cod_depositor_comments          'Adding full bibliography for 4343366.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4343366