Substituent effects of iridium complexes for highly efficient red OLEDs.
Okada, Shinjiro; Okinaka, Keiji; Iwawaki, Hironobu; Furugori, Manabu; Hashimoto, Masashi; Mukaide, Taihei; Kamatani, Jun; Igawa, Satoshi; Tsuboyama, Akira; Takiguchi, Takao; Ueno, Kazunori; Dalton transactions (Cambridge, England : 2003)  (2005) 1583–1590; doi:10.1039/b417058j

data_7008104
_publ_section_title
;
 Substituent effects of iridium complexes for highly efficient red
 OLEDs.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1583
_journal_page_last               1590
_journal_paper_doi               10.1039/b417058j
_journal_year                    2005
_chemical_formula_moiety         'C46 H28 Cl3 F3 Ir N3 '
_chemical_formula_sum            'C46 H28 Cl3 F3 Ir N3'
_chemical_formula_weight         978.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.785(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3262(4)
_cell_length_b                   19.4561(4)
_cell_length_c                   14.3648(3)
_cell_measurement_reflns_used    21871
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.2
_cell_volume                     3698.36(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_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  0.039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43532
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.483
_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    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10795
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                8060
_reflns_number_total             10802
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b417058j.txt
_cod_data_source_block           canon
_cod_original_cell_volume        3698.4(2)
_cod_original_formula_sum        'C46 H28 Cl3 F3 Ir N3 '
_cod_database_code               7008104