Thermally Stimulated Delayed Phosphorescence (TSDP)-Based Gold(III) Complexes of Tridentate Pyrazine-Containing Pincer Ligand with Wide Emission Color Tunability and Their Application in Organic Light-Emitting Devices
Leung, Ming-Yi; Tang, Man-Chung; Cheung, Wai-Lung; Lai, Shiu-Lun; Ng, Maggie; Chan, Mei-Yee; Wing-Wah Yam, Vivian; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b12136

data_4133934
_publ_section_title
;
 Thermally Stimulated Delayed Phosphorescence (TSDP)-Based Gold(III)
 Complexes of Tridentate Pyrazine-Containing Pincer Ligand with Wide
 Emission Color Tunability and Their Application in Organic Light-Emitting
 Devices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12136
_journal_year                    2020
_chemical_formula_moiety         'C37 H36 Au N3, C H2 Cl2'
_chemical_formula_sum            'C38 H38 Au Cl2 N3'
_chemical_formula_weight         804.58
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.669(2)
_cell_angle_beta                 100.389(3)
_cell_angle_gamma                103.341(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9672(6)
_cell_length_b                   14.8490(11)
_cell_length_c                   15.3855(11)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      53.16
_cell_measurement_theta_min      3.07
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'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_theta_max         52.917
_diffrn_reflns_theta_min         2.603
_diffrn_source                   'Excillum MetalJet D2'
_exptl_absorpt_coefficient_mu    6.692
_exptl_absorpt_correction_T_max  0.1711
_exptl_absorpt_correction_T_min  0.0272
_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
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.171
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_refine_diff_density_min         -2.292
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5902
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4467
_reflns_number_total             5902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12136_si_002.cif
_cod_data_source_block           KHL180517B_0m_sq
_cod_database_code               4133934
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.232
_shelx_estimated_absorpt_t_max   0.394
_shelx_res_checksum              64132
_shelx_hkl_checksum              46246
_shelx_fab_checksum              31383