Trifunctional IrIII ppy-type asymmetric phosphorescent emitters with ambipolar features for highly efficient electroluminescent devices
Xianbin Xu; Xiaolong Yang; Jingshuang Dang; Guijiang Zhou; Yong Wu; Hua Li; Wai-Yeung Wong; Chem.Commun. 50 (2014) 2473–; doi:10.1039/c3cc47875k

data_7112022
_publ_section_title
;
 Trifunctional IrIII ppy-type asymmetric phosphorescent emitters with
 ambipolar features for highly efficient electroluminescent devices
;
_journal_name_full               Chem.Commun.
_journal_page_first              2473
_journal_paper_doi               10.1039/c3cc47875k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C39 H31 Ir N2 O5 S'
_chemical_formula_weight         831.92
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                81.042(4)
_cell_angle_beta                 89.413(5)
_cell_angle_gamma                89.088(4)
_cell_formula_units_Z            2
_cell_length_a                   9.669(2)
_cell_length_b                   12.029(3)
_cell_length_c                   14.928(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1714.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7959
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_T_max  0.4469
_exptl_absorpt_correction_T_min  0.3799
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                2945
_reflns_number_total             5343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47875k.txt
_cod_data_source_block           zz
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112022