A dual-locked triarylamine donor enables high-performance deep-red/NIR thermally activated delayed fluorescence organic light-emitting diodes.
Wang, Hui; Chen, Jia-Xiong; Zhou, Lu; Zhang, Xi; Yu, Jia; Wang, Kai; Zhang, Xiao-Hong; Materials horizons 10 (2023) 2997–3004; doi:10.1039/d3mh00445g

data_1569103
_publ_section_title
;
 A dual-locked triarylamine donor enables high-performance deep-red/NIR
 thermally activated delayed fluorescence organic light-emitting diodes.
;
_journal_issue                   8
_journal_name_full               'Materials horizons'
_journal_page_first              2997
_journal_page_last               3004
_journal_paper_doi               10.1039/d3mh00445g
_journal_volume                  10
_journal_year                    2023
_chemical_formula_sum            'C162 H324 K9 Mo3 N18 O54 Sb24'
_chemical_formula_weight         6950.11
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc7lgcm
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-12-09 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8992(10)
_cell_length_b                   25.3671(10)
_cell_length_c                   38.125(2)
_cell_measurement_reflns_used    8328
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.26
_cell_measurement_theta_min      2.25
_cell_volume                     25025.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            139499
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_type   'Empirical, SADABS'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             13500
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.014
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2146
_refine_ls_number_reflns         38101
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                26285
_reflns_number_total             38101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3mh00445g2.cif
_cod_data_source_block           '[K(crypt)]2(KCrAs8)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569103.cif.
;
_cod_original_cell_volume        25025(2)
_cod_original_sg_symbol_H-M      I2
_cod_database_code               1569103