Realization of Thermally Stimulated Delayed Phosphorescence in Arylgold(III) Complexes and Efficient Gold(III) Based Blue-Emitting Organic Light-Emitting Devices.
Tang, Man-Chung; Leung, Ming-Yi; Lai, Shiu-Lun; Ng, Maggie; Chan, Mei-Yee; Wing-Wah Yam, Vivian; Journal of the American Chemical Society 140 (2018) 13115–13124; doi:10.1021/jacs.8b09205

data_4133276
_publ_section_title
;
 Realization of Thermally Stimulated Delayed Phosphorescence in
 Arylgold(III) Complexes and Efficient Gold(III) Based Blue-Emitting
 Organic Light-Emitting Devices.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13115
_journal_page_last               13124
_journal_paper_doi               10.1021/jacs.8b09205
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C40 H41 Au F3 N3, C4 H10 O'
_chemical_formula_sum            'C44 H51 Au F3 N3 O'
_chemical_formula_weight         891.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.888(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1108(8)
_cell_length_b                   10.1518(5)
_cell_length_c                   23.0061(11)
_cell_measurement_reflns_used    298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.8
_cell_volume                     3981.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42326
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.0134
_exptl_transmission_factor_min   0.0028
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.146
_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     488
_refine_ls_number_reflns         7036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+8.3705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5439
_reflns_number_total             7036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09205_si_004.cif
_cod_data_source_block           MY1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133276
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              31278
_shelx_hkl_checksum              4154