Using fluorene to lock electronically active moieties in thermally activated delayed fluorescence emitters for high-performance non-doped organic light-emitting diodes with suppressed roll-off.
Wu, Lin; Wang, Kai; Wang, Cheng; Fan, Xiao-Chun; Shi, Yi-Zhong; Zhang, Xiang; Zhang, Shao-Li; Ye, Jun; Zheng, Cai-Jun; Li, Yan-Qing; Yu, Jia; Ou, Xue-Mei; Zhang, Xiao-Hong; Chemical science 12 (2020) 1495–1502; doi:10.1039/d0sc05631f

data_1559640
_publ_section_title
;
 Using fluorene to lock electronically active moieties in thermally
 activated delayed fluorescence emitters for high-performance non-doped
 organic light-emitting diodes with suppressed roll-off.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1495
_journal_page_last               1502
_journal_paper_doi               10.1039/d0sc05631f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C H2 Cl2, C51 H31 N O'
_chemical_formula_sum            'C52 H33 Cl2 N O'
_chemical_formula_weight         758.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.297(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2787(5)
_cell_length_b                   14.5670(9)
_cell_length_c                   28.3208(18)
_cell_measurement_reflns_used    4627
_cell_measurement_temperature    170
_cell_measurement_theta_max      23.395
_cell_measurement_theta_min      2.582
_cell_volume                     3804.8(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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28801
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1262 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.8933. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+11.9084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4064
_reflns_number_total             7739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05631f2.cif
_cod_data_source_block           o_0m
_cod_depositor_comments
;Adding full bibliography for 1559640--1559641.cif.

 Adding full bibliography for 1559640--1559641.cif.
;
_cod_database_code               1559640
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C31(H31), C22(H22), C28(H28), C16(H16), C34(H34), C37(H37),
 C17(H17), C18(H18), C25(H25), C19(H19), C35(H35), C23(H23), C13(H13), C1(H1),
 C24(H24), C36(H36), C41(H41), C50(H50), C4(H4), C6(H6), C10(H10), C47(H47),
 C44(H44), C11(H11), C12(H12), C5(H5), C43(H43), C42(H42), C49(H49), C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'