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_7225215
_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         'C41 H27 F4 Ir N2 O4'
_chemical_formula_sum            'C41 H27 F4 Ir N2 O4'
_chemical_formula_weight         879.89
_chemical_name_systematic        Ir-3a
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                 120.926(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   41.393(9)
_cell_length_b                   8.1687(14)
_cell_length_c                   23.774(5)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.60
_cell_volume                     6896(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28759
_diffrn_reflns_theta_full        30.83
_diffrn_reflns_theta_max         30.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.67603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3456.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7593
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.8857    -0.7328    5.4378
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                7593
_reflns_number_total             9259
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            c6ra09385j2.cif
_cod_data_source_block           '_Ir-3a'
_cod_original_cell_volume        6896(3)
_cod_database_code               7225215