Highly efficient green phosphorescent OLEDs based on a novel iridium complex
Hong-Yan Li; Liang Zhou; Ming-Yu Teng; Qiu-Lei Xu; Chen Lin; You-Xuan Zheng; Jing-Lin Zuo; Hong-Jie Zhangb; Xiao-Zeng Youa; Journal of Materials Chemistry C 1 (2013) 560–565; doi:10.1039/C2TC00052K

data_7233117
_publ_section_title
;
 Highly efficient green phosphorescent OLEDs based on a novel iridium
 complex
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              560
_journal_page_last               565
_journal_paper_doi               10.1039/C2TC00052K
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C52 H30 F18 Ir N3 O2 P2'
_chemical_formula_sum            'C52 H30 F18 Ir N3 O2 P2'
_chemical_formula_weight         1324.95
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.213(2)
_cell_length_b                   16.3919(13)
_cell_length_c                   26.065(3)
_cell_measurement_temperature    296(2)
_cell_volume                     10772.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37560
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         9452
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+11.6242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                6818
_reflns_number_total             9452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-560.cif
_cod_data_source_block           2
_cod_original_cell_volume        10772.5(17)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               7233117