Hybridized local and charge-transfer excited state fluorophores enabling organic light-emitting diodes with record high efficiencies close to 20%
Liu, Tiantian; Chen, Xiaojie; Zhao, Juan; Wei, Weichun; Mao, Zhu; Wu, William; Jiao, Shibo; Liu, Yang; Yang, Zhiyong; Chi, Zhenguo; Chemical Science 12 (2021) 5171–5176; doi:10.1039/D1SC00272D

data_1560599
_publ_section_title
;
 Hybridized local and charge-transfer excited state fluorophores enabling
 organic light-emitting diodes with record high efficiencies close to 20%
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              5171
_journal_page_last               5176
_journal_paper_doi               10.1039/D1SC00272D
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C30 H18 N4 S'
_chemical_formula_sum            'C30 H18 N4 S'
_chemical_formula_weight         466.54
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc25vd0g
_audit_creation_date             2020-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   25.7763(5)
_cell_length_b                   25.7763(5)
_cell_length_c                   17.9852(4)
_cell_measurement_reflns_used    4085
_cell_measurement_temperature    149.99(14)
_cell_measurement_theta_max      73.9660
_cell_measurement_theta_min      4.6440
_cell_volume                     10348.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -115.00 -24.00   1.00    8.00    --  -41.14 -38.00 -60.00   91
  2  \w     35.00  91.00   1.00   30.00    --  107.79-125.00 -30.00   56
  3  \w     27.00  98.00   1.00   30.00    --  107.79 -94.00-180.00   71
  4  \w     39.00 142.00   1.00   30.00    --  107.79 -15.00  30.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213124000
_diffrn_orient_matrix_UB_12      -0.0667861000
_diffrn_orient_matrix_UB_13      -0.0129502000
_diffrn_orient_matrix_UB_21      0.0395859000
_diffrn_orient_matrix_UB_22      0.0163196000
_diffrn_orient_matrix_UB_23      -0.0700064000
_diffrn_orient_matrix_UB_31      0.0523191000
_diffrn_orient_matrix_UB_32      0.0059250000
_diffrn_orient_matrix_UB_33      0.0476969000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7004
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.440
_diffrn_reflns_theta_min         4.663
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0589P)^2^+3.6597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3967
_reflns_number_total             4469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00272d2.cif
_cod_data_source_block           19072213
_cod_depositor_comments
'Adding full bibliography for 1560599--1560601.cif.'
_cod_original_cell_volume        10348.7(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1560599
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H S N'
_chemical_oxdiff_usercomment     CzBCz
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
;
_shelx_res_checksum              41519
_shelx_hkl_checksum              15807
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.193
_oxdiff_exptl_absorpt_empirical_full_min 0.856