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_1560600
_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         'C46 H50 N4 S, C H2 Cl2'
_chemical_formula_sum            'C47 H52 Cl2 N4 S'
_chemical_formula_weight         775.88
_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             2019-10-28
_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                88.604(5)
_cell_angle_beta                 83.994(5)
_cell_angle_gamma                82.942(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6634(7)
_cell_length_b                   10.9432(6)
_cell_length_c                   18.3410(10)
_cell_measurement_reflns_used    5246
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1340
_cell_measurement_theta_min      4.1640
_cell_volume                     2112.2(2)
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_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   -105.00 -13.00   1.00    5.00    --  -41.14 -57.00-120.00   92
  2  \w   -114.00 -13.00   1.00    5.00    --  -41.14 -57.00   0.00  101
  3  \w    -32.00  74.00   1.00    5.00    --   41.14 -77.00 120.00  106
  4  \w     33.00 134.00   1.00   25.00    --  106.22 -30.00   0.00  101
  5  \w     30.00 122.00   1.00   25.00    --  106.22 -30.00-150.00   92
  6  \w     26.00 105.00   1.00   25.00    --  106.22 -94.00  60.00   79
  7  \w     93.00 178.00   1.00   25.00    --  106.22  30.00-180.00   85
  8  \w     96.00 177.00   1.00   25.00    --  106.22 125.00   0.00   81
  9  \w     85.00 117.00   1.00   25.00    --  106.22-125.00-150.00   32
 10  \w     41.00 135.00   1.00   25.00    --  106.22 -61.00  90.00   94
 11  \w    113.00 174.00   1.00   25.00    --  106.22 125.00 120.00   61
 12  \w     39.00 109.00   1.00   25.00    --  106.22 -94.00 -60.00   70
 13  \w     70.00  96.00   1.00    2.50    --   41.14  38.00 -30.00   26
 14  \w     69.00  96.00   1.00    2.50    --   41.14-125.00 -90.00   27
 15  \w     27.00  64.00   1.00    2.50    --   41.14-125.00 -90.00   37
 16  \w    127.00 168.00   1.00    5.00    --  106.22 125.00 -30.00   41
 17  \w     70.00 117.00   1.00    5.00    --  106.22-125.00   0.00   47
;
_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      0.1439625000
_diffrn_orient_matrix_UB_12      0.0009679000
_diffrn_orient_matrix_UB_13      -0.0194696000
_diffrn_orient_matrix_UB_21      0.0019404000
_diffrn_orient_matrix_UB_22      0.0920809000
_diffrn_orient_matrix_UB_23      0.0619664000
_diffrn_orient_matrix_UB_31      0.0262305000
_diffrn_orient_matrix_UB_32      -0.1079129000
_diffrn_orient_matrix_UB_33      0.0539948000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14938
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.494
_diffrn_reflns_theta_min         4.200
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40399
_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            'clear light colourless'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1061P)^2^+0.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6187
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00272d2.cif
_cod_data_source_block           19080502
_cod_depositor_comments
'Adding full bibliography for 1560599--1560601.cif.'
_cod_database_code               1560600
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     TCzBTCz
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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:
 C01D(H1AA,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012)
2.c Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,
 H01K,H01L), C01A(H01M,H01N,H01O), C01B(H01P,H01Q,H01R), C01C(H01S,H01T,H01U),
 C01E(H01V,H01W,H01X), C01F(H01Y,HA,HB), C01G(H01Z,HC,HD), C01H(H01,HE,HF),
 C01I(H0AA,HG,HH)
;
_shelx_res_checksum              87563
_shelx_hkl_checksum              81781
_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 1.908
_oxdiff_exptl_absorpt_empirical_full_min 0.556