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_4133277
_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         'C39 H40 Au F2 N3'
_chemical_formula_sum            'C39 H40 Au F2 N3'
_chemical_formula_weight         785.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.4420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3969(4)
_cell_length_b                   22.2469(11)
_cell_length_c                   20.6523(10)
_cell_measurement_reflns_used    223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.8
_cell_volume                     3361.7(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.419
_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    1.552
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   0.0955
_exptl_transmission_factor_min   0.0275
_refine_diff_density_max         1.825
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0336P)^2^+0.3870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5403
_reflns_number_total             5942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09205_si_002.cif
_cod_data_source_block           mo_CHEM0272
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4133277
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.575
_shelx_res_checksum              77117
_shelx_hkl_checksum              65376