Probing photophysical properties of isomeric N-heterocyclic carbene Ir(iii) complexes and their applications to deep-blue phosphorescent organic light-emitting diodes
Yang-Jin Cho; So-Yoen Kim; Jin-Hyoung Kim; Jiwon Lee; Dae Won Cho; Seungjun Yi; Ho-Jin Son; Won-Sik Han; Sang Ook Kang; Journal of Materials Chemistry C 5 (2017) 1651–1659; doi:10.1039/C6TC04757B

data_7235197
_publ_section_title
;
 Probing photophysical properties of isomeric N-heterocyclic carbene
 Ir(iii) complexes and their applications to deep-blue phosphorescent
 organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1651
_journal_page_last               1659
_journal_paper_doi               10.1039/C6TC04757B
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C48 H33 Ir N6 O3'
_chemical_formula_sum            'C48 H33 Ir N6 O3'
_chemical_formula_weight         934.00
_chemical_name_common            k151004
_chemical_name_systematic        m-Ir-(dbfmi)3
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                105.045(9)
_cell_angle_beta                 101.432(9)
_cell_angle_gamma                113.389(8)
_cell_formula_units_Z            2
_cell_length_a                   13.381(6)
_cell_length_b                   13.771(7)
_cell_length_c                   15.248(7)
_cell_measurement_reflns_used    5192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.646
_cell_measurement_theta_min      2.287
_cell_volume                     2342.2(19)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.772
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24175
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.470
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6593
_reflns_number_total             9325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1651.cif
_cod_data_source_block           shelx
_cod_database_code               7235197
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              18604
_shelx_hkl_checksum              18731