A novel bipolar phosphorescent host for highly efficient deep-red OLEDs at a wide luminance range of 1000-10 000 cd m(-2).
Feng, Yansong; Li, Ping; Zhuang, Xuming; Ye, Kaiqi; Peng, Tai; Liu, Yu; Wang, Yue; Chemical communications (Cambridge, England) 51 (2015) 12544–12547; doi:10.1039/c5cc04297f

data_7117621
_publ_section_title
;
 A novel bipolar phosphorescent host for highly efficient deep-red OLEDs
 at a wide luminance range of 1000-10&#x2009;000 cd m(-2).
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12544
_journal_page_last               12547
_journal_paper_doi               10.1039/c5cc04297f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C40 H36 F4 Ir N7 O'
_chemical_formula_sum            'C40 H36 F4 Ir N7 O'
_chemical_formula_weight         898.98
_chemical_name_common            FPYPCA
_chemical_name_systematic        (Fpypy)2Ir(dipcca)
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-11 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.4440(10)
_cell_angle_beta                 98.5440(10)
_cell_angle_gamma                116.9300(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9138(9)
_cell_length_b                   12.3154(9)
_cell_length_c                   14.3549(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1791.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9649
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.790
_exptl_absorpt_correction_T_max  0.4894
_exptl_absorpt_correction_T_min  0.3589
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3OH'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.658
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0673P)^2^+1.3284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5443
_reflns_number_total             6193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04297f2.cif
_cod_data_source_block           FPYPCA
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117621