Novel bis- and tris-cyclometalated iridium(III) complexes bearing a benzoyl group on each fluorinated 2-phenylpyridinate ligand aimed at development of blue phosphorescent materials for OLED
Okamura, Naoki; Nakamura, Taiyo; Yagi, Shigeyuki; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki; Koseki, Shiro; RSC Adv.  (2016) –; doi:10.1039/C6RA09385J

data_7225216
_publ_section_title
;
 Novel bis- and tris-cyclometalated iridium(III) complexes bearing a
 benzoyl group on each fluorinated 2-phenylpyridinate ligand aimed at
 development of blue phosphorescent materials for OLED
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09385J
_journal_year                    2016
_chemical_formula_moiety         'C54 H34 F6 Ir N3 O5 '
_chemical_formula_sum            'C54 H34 F6 Ir N3 O5'
_chemical_formula_weight         1111.09
_chemical_name_systematic        Ir-3c
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_update_record
;
2015-11-21 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.5280(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.190(3)
_cell_length_b                   10.3544(16)
_cell_length_c                   23.935(4)
_cell_measurement_reflns_used    11167
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.0
_cell_volume                     4660.0(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36255
_diffrn_reflns_theta_full        30.81
_diffrn_reflns_theta_max         30.81
_exptl_absorpt_coefficient_mu    2.950
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2200.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.94
_refine_diff_density_min         -1.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8841
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    33.7609    -26.4837    24.9876
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                8841
_reflns_number_total             12611
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra09385j2.cif
_cod_data_source_block           '__Ir-3c'
_cod_original_cell_volume        4660.1(13)
_cod_original_formula_sum        'C54 H34 F6 Ir N3 O5 '
_cod_database_code               7225216