Chiral Thermally Activated Delayed Fluorescence Emitters-Based Efficient Circularly Polarized Organic Light-Emitting Diodes Featuring Low Efficiency Roll-Off.
Liu, Ting-Ting; Yan, Zhi-Ping; Hu, Jia-Jun; Yuan, Li; Luo, Xu-Feng; Tu, Zhen-Long; Zheng, You-Xuan; ACS applied materials & interfaces 13 (2021) 56413–56419; doi:10.1021/acsami.1c16223

data_4519135
_publ_section_title
;
 Chiral Thermally Activated Delayed Fluorescence Emitters-Based Efficient
 Circularly Polarized Organic Light-Emitting Diodes Featuring Low
 Efficiency Roll-Off.
;
_journal_issue                   47
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              56413
_journal_page_last               56419
_journal_paper_doi               10.1021/acsami.1c16223
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C72 N2 O6 S2'
_chemical_formula_weight         1052.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0550(8)
_cell_length_b                   12.6443(5)
_cell_length_c                   52.3185(19)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      40.57
_cell_measurement_theta_min      3.60
_cell_volume                     13267.0(9)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'APEX 3'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            48536
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.916
_diffrn_reflns_theta_min         3.595
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         12076
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2570
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                7220
_reflns_number_total             12076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c16223_si_002.cif
_cod_data_source_block           1111_a
_cod_database_code               4519135
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              70978
_shelx_hkl_checksum              7812
_platon_squeeze_void_probe_radius 1.20