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_1560601
_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         'C58 H58 N4 S, C6 H14'
_chemical_formula_sum            'C64 H72 N4 S'
_chemical_formula_weight         929.31
_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     direct
_audit_creation_date             2019-12-03
_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                114.757(4)
_cell_angle_beta                 104.294(4)
_cell_angle_gamma                93.279(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0410(11)
_cell_length_b                   15.9608(15)
_cell_length_c                   16.4529(14)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    207(2)
_cell_measurement_theta_max      52.615
_cell_measurement_theta_min      2.696
_cell_volume                     2735.8(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      207.0
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41322
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.428
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.6144
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.473
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1335
_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^)+(0.1617P)^2^+7.7825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3389
_refine_ls_wR_factor_ref         0.3664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5992
_reflns_number_total             9284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00272d2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 1560599--1560601.cif.'
_cod_database_code               1560601
_shelx_shelxl_version_number     2014/7
_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:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C00A(H00A), C00B(H00B), C00F(H00F), C00H(H00H), C00K(H00K),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01B)
2.c Idealised Me refined as rotating group:
 C01E(H01A,H01C,H01D), C01H(H01E,H01F,H01G), C01I(H01H,H01I,H01J), C01J(H01K,
 H01L,H01M), C01K(H01N,H01O,H01P), C01L(H01Q,H01R,H01S), C01M(H01T,H01U,H01V),
 C01N(H01W,H01X,H01Y), C01O(H01Z,H,HA), C01P(H01,HB,HC), C01Q(H0AA,HD,HE),
 C01R(H1AA,HF,HG), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_olex2_submission_special_instructions 'No special instructions were received'