Luminescent cyclometallated iridium(iii) bis(quinolylbenzaldehyde) diimine complexes-synthesis, photophysics, electrochemistry, protein cross-linking properties, cytotoxicity and cellular uptake.
Lee, Pui-Kei; Liu, Hua-Wei; Yiu, Shek-Man; Louie, Man-Wai; Lo, Kenneth Kam-Wing; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2180–2189; doi:10.1039/c0dt00501k

data_7014337
_publ_section_title
;
 Luminescent cyclometallated iridium(iii) bis(quinolylbenzaldehyde)
 diimine complexes-synthesis, photophysics, electrochemistry, protein
 cross-linking properties, cytotoxicity and cellular uptake.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2180
_journal_page_last               2189
_journal_paper_doi               10.1039/c0dt00501k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C50.5 H42 F6 Ir N4 O4 P'
_chemical_formula_weight         1106.05
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-01-22 # Formatted by publCIF
;
_cell_angle_alpha                82.778(3)
_cell_angle_beta                 85.602(3)
_cell_angle_gamma                78.438(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1167(3)
_cell_length_b                   12.1327(4)
_cell_length_c                   16.8271(5)
_cell_measurement_reflns_used    11103
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4942
_cell_measurement_theta_min      3.4442
_cell_volume                     2202.77(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46
;
_computing_molecular_graphics    wingx
_computing_publication_material  'WinGX, ORTEP-3^4^, publCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    3.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                6830
_reflns_number_total             7729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00501K.TXT
_cod_data_source_block           010510a_kei
_cod_original_cell_volume        2202.76(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50.50 H42 F6 Ir N4 O4 P'
_cod_database_code               7014337