Homoleptic Cyclometalated Iridium Complexes with Highly Efficient Red Phosphorescence and Application to Organic Light-Emitting Diode
Akira Tsuboyama; Hironobu Iwawaki; Manabu Furugori; Taihei Mukaide; Jun Kamatani; Satoshi Igawa; Takashi Moriyama; Seishi Miura; Takao Takiguchi; Shinjiro Okada; Mikio Hoshino; Kazunori Ueno; Journal of the American Chemical Society 125 (2003) 12971–12979; doi:10.1021/ja034732d

data_4114268
_publ_section_title
;
 Homoleptic Cyclometalated Iridium Complexes with Highly Efficient Red
 Phosphorescence and Application to Organic Light-Emitting Diode
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12971
_journal_page_last               12979
_journal_paper_doi               10.1021/ja034732d
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C45 H30 Ir N3 '
_chemical_formula_sum            'C45 H30 Ir N3'
_chemical_formula_weight         804.97
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   16.4781(7)
_cell_length_b                   16.4781(7)
_cell_length_c                   15.9151(8)
_cell_measurement_reflns_used    17216
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     3742.4(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR88
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9714
_diffrn_measured_fraction_theta_max 0.9716
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.177
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3890
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1592.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.38
_refine_diff_density_min         -2.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3650
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.2000\s^2^(Fo) + 0.0000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                1676
_reflns_number_total             3557
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja034732dsi20030714_084131.cif
_cod_data_source_block           '_Ir(PiQ)3'
_cod_original_formula_sum        'C45 H30 Ir N3 '
_cod_database_code               4114268