High-performance pure blue phosphorescent OLED using a novel bis-heteroleptic iridium(III) complex with fluorinated bipyridyl ligands
Florian Kessler; Yuichiro Watanabe; Hisahiro Sasabe; Hiroshi Katagiri; Md. K. Nazeeruddin; Michael Gratzel; Junji Kidobc; Journal of Materials Chemistry C 1 (2013) 1070–1075; doi:10.1039/C2TC00836J

data_7233137
_publ_section_title
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 High-performance pure blue phosphorescent OLED using a novel
 bis-heteroleptic iridium(III) complex with fluorinated bipyridyl ligands
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1070
_journal_page_last               1075
_journal_paper_doi               10.1039/C2TC00836J
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C33 H33 F4 Ir N4 O2'
_chemical_formula_sum            'C33 H33 F4 Ir N4 O2'
_chemical_formula_weight         785.83
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.448(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5479(18)
_cell_length_b                   10.9047(10)
_cell_length_c                   17.9038(18)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.2080
_cell_measurement_theta_min      2.9940
_cell_volume                     3142.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34707
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         5882
_exptl_absorpt_coefficient_mu    4.309
_exptl_absorpt_correction_T_max  0.8153
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+9.2376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                5192
_reflns_number_total             5566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-1070.cif.txt
_cod_data_source_block           yuichi2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7233137