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_4133935
_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         'C42 H38 Au N3, 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C42.5 H39 Au Cl N3'
_chemical_formula_weight         824.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                86.267(3)
_cell_angle_beta                 86.395(3)
_cell_angle_gamma                76.885(3)
_cell_formula_units_Z            4
_cell_length_a                   13.0495(10)
_cell_length_b                   14.5710(11)
_cell_length_c                   19.6685(16)
_cell_measurement_reflns_used    1334
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      53.16
_cell_measurement_theta_min      3.07
_cell_volume                     3630.1(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    ShelXle
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39881
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.058
_diffrn_reflns_theta_max         53.058
_diffrn_reflns_theta_min         1.961
_diffrn_source                   'Excillum MetalJet D2'
_exptl_absorpt_coefficient_mu    5.837
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.4587
_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    1.508
_exptl_crystal_description       plates
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.067
_refine_diff_density_max         2.066
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         12727
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+10.1092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10039
_reflns_number_total             12727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12136_si_003.cif
_cod_data_source_block           ga_CHEM0555_a_sq
_cod_original_formula_sum        'C42.50 H39 Au Cl N3'
_cod_database_code               4133935
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.297
_shelx_estimated_absorpt_t_max   0.696
_shelx_res_checksum              46096
_shelx_hkl_checksum              9440
_shelx_fab_checksum              46888