Using Substituted Cyclometalated Quinoxaline Ligands To Finely Tune the Luminescence Properties of Iridium(III) Complexes
Emily E. Langdon-Jones; Andrew J. Hallett; Jack D. Routledge; David A. Crole; Benjamin D. Ward; James A. Platts; Simon J. A. Pope; Inorganic Chemistry 52 (2013) 448–456; doi:10.1021/ic301853t

data_4331687
_publ_section_title
;
 Using Substituted Cyclometalated Quinoxaline Ligands To Finely Tune the
 Luminescence Properties of Iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              448
_journal_page_last               456
_journal_paper_doi               10.1021/ic301853t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C54 H42 Ir N6, P F6, 3(C2 H3 N)'
_chemical_formula_sum            'C60 H51 F6 Ir N9 P'
_chemical_formula_weight         1235.27
_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
_cell_angle_alpha                80.842(2)
_cell_angle_beta                 75.902(2)
_cell_angle_gamma                66.2750(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1447(4)
_cell_length_b                   14.1344(4)
_cell_length_c                   16.5465(4)
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.27
_cell_volume                     2723.15(13)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19298
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.8220
_exptl_absorpt_correction_T_min  0.5151
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12410
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+7.6614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                9394
_reflns_number_total             12410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301853t_si_002_2.cif
_cod_data_source_block           Ir(L3)2bpy
_cod_original_cell_volume        2723.16(13)
_cod_database_code               4331687