High-performance deep-blue electroluminescence from multi-resonance TADF emitters with a spirofluorene-fused double boron framework.
Xu, Ke; Li, Nengquan; Ye, Zeyuan; Guo, Yuxi; Wu, Yuxin; Gui, Chenghao; Yin, Xiaojun; Miao, Jingsheng; Cao, Xiaosong; Yang, Chuluo; Chemical science 15 (2024) 18076–18084; doi:10.1039/d4sc04835k

data_1572798
_publ_section_title
;
 High-performance deep-blue electroluminescence from multi-resonance TADF
 emitters with a spirofluorene-fused double boron framework.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              18076
_journal_page_last               18084
_journal_paper_doi               10.1039/d4sc04835k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C86 H59 B2 N3'
_chemical_formula_sum            'C86 H59 B2 N3'
_chemical_formula_weight         1155.98
_chemical_name_systematic        DB-SF2
_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             2024-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                71.081(3)
_cell_angle_beta                 69.022(4)
_cell_angle_gamma                78.650(4)
_cell_formula_units_Z            2
_cell_length_a                   14.1931(11)
_cell_length_b                   16.6449(12)
_cell_length_c                   17.7614(14)
_cell_measurement_reflns_used    5949
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      43.901
_cell_measurement_theta_min      2.413
_cell_volume                     3690.7(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_unetI/netI     0.1657
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47417
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.181
_diffrn_reflns_theta_min         2.412
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0858 after correction.
The Ratio of minimum to maximum transmission is 0.8207.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         13490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1112
_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^)+(0.1936P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3059
_refine_ls_wR_factor_ref         0.3547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6652
_reflns_number_total             13490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04835k2.cif
_cod_data_source_block           240403_db_sf2
_cod_depositor_comments
'Adding full bibliography for 1572797--1572798.cif.'
_cod_database_code               1572798
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.955
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C9(H9), C11(H11), C13(H13), C16(H16), C17(H17),
 C19(H19), C23(H23), C24(H24), C27(H27), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C39(H39), C45(H45), C46(H46), C47(H47), C51(H51), C53(H53),
 C54(H54), C55(H55), C57(H57), C59(H59), C61(H61), C63(H63), C65(H65), C69(H69),
  C71(H71), C72(H72), C73(H73), C75(H75), C76(H76), C77(H77), C81(H81),
 C82(H82), C84(H84), C86(H86)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C79(H79A,H79B,
 H79C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'