Thermally activated delayed fluorescence tetradentate ligand-containing gold(III) complexes with preferential molecular orientation and their application in organic light-emitting devices.
Au-Yeung, Cathay Chai; Leung, Ming-Yi; Lai, Shiu-Lun; Cheng, Shun-Cheung; Li, Lok-Kwan; Tang, Man-Chung; Kwok, Wing-Kei; Ko, Chi-Chiu; Chan, Mei-Yee; Yam, Vivian Wing-Wah; Materials horizons 11 (2024) 151–162; doi:10.1039/d3mh00910f

data_1570214
_publ_section_title
;
 Thermally activated delayed fluorescence tetradentate ligand-containing
 gold(III) complexes with preferential molecular orientation and their
 application in organic light-emitting devices.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              151
_journal_page_last               162
_journal_paper_doi               10.1039/d3mh00910f
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C44 H48 Au N3, C H2 Cl2'
_chemical_formula_sum            'C45 H50 Au Cl2 N3'
_chemical_formula_weight         900.74
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2023-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                111.312(4)
_cell_angle_beta                 99.798(3)
_cell_angle_gamma                90.068(4)
_cell_formula_units_Z            4
_cell_length_a                   13.6447(15)
_cell_length_b                   16.790(2)
_cell_length_c                   18.809(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.44
_cell_volume                     3946.5(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43076
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1060 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.4837. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.946
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+18.9251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13905
_reflns_number_total             17979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00910f2.cif
_cod_data_source_block           z1
_cod_depositor_comments          'Adding full bibliography for 1570214.cif.'
_cod_original_cell_volume        3946.4(8)
_cod_database_code               1570214
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.557
_shelx_estimated_absorpt_t_min   0.495
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C96(H96A,H96B)
2.b Aromatic/amide H refined with riding coordinates:
 C78(H78), C51(H51), C63(H63), C29(H29), C69(H69), C31(H31), C38(H38),
 C57(H57), C65(H65), C3(H3), C35(H35), C75(H75), C24(H24), C71(H71), C26(H26),
 C6(H6), C52(H52), C54(H54), C4(H4), C9(H9), C59(H59), C36(H36), C76(H76),
 C11(H11)
2.c Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C), C47(H47A,H47B,H47C), C83(H83A,H83B,H83C), C46(H46A,H46B,
 H46C), C41(H41A,H41B,H41C), C94(H94A,H94B,H94C), C81(H81A,H81B,H81C), C42(H42A,
 H42B,H42C), C82(H82A,H82B,H82C), C45(H45A,H45B,H45C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C95(H95A,H95B,H95C), C85(H85A,H85B,H85C), C43(H43A,H43B,
 H43C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C19(H19A,
 H19B,H19C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C),
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              8698
_shelx_hkl_checksum              4314
_olex2_submission_special_instructions 'No special instructions were received'