Precisely regulating the double-boron-based multi-resonance framework towards pure-red emitters: high-performance OLEDs with CIE coordinates fully satisfying the BT. 2020 standard.
Zou, Yang; He, Jiawei; Li, Nengquan; Hu, Yuxuan; Luo, Sai; Cao, Xiaosong; Yang, Chuluo; Materials horizons 10 (2023) 3712–3718; doi:10.1039/d3mh00800b

data_1569373
_publ_section_title
;
 Precisely regulating the double-boron-based multi-resonance framework
 towards pure-red emitters: high-performance OLEDs with CIE coordinates
 fully satisfying the BT. 2020 standard.
;
_journal_issue                   9
_journal_name_full               'Materials horizons'
_journal_page_first              3712
_journal_page_last               3718
_journal_paper_doi               10.1039/d3mh00800b
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C52 H33 B2 N3 O'
_chemical_formula_sum            'C52 H33 B2 N3 O'
_chemical_formula_weight         737.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.617(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.4911(10)
_cell_length_b                   17.4128(12)
_cell_length_c                   32.320(2)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      48.301
_cell_measurement_theta_min      2.413
_cell_volume                     8040.7(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.991
_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  0.1145
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            113672
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.336
_diffrn_reflns_theta_min         2.413
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1617 before and 0.1039 after correction.
The Ratio of minimum to maximum transmission is 0.5946.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         16502
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1636P)^2^+9.3806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3062
_refine_ls_wR_factor_ref         0.3387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10223
_reflns_number_total             16502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00800b2.cif
_cod_data_source_block           230520_czbno_0512_0m_a
_cod_depositor_comments          'Adding full bibliography for 1569373.cif.'
_cod_original_cell_volume        8040.7(10)
_cod_database_code               1569373
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.936
_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. Rigid bond restraints
 N5, O2, C29, C102, C21, C64, C70, C96, C19, H21, C65, B2, C2, C80, H19, C77,
 H65, C27, C72, C83, C84, B3, N2, C93, C35, C76, C39, C59, C41, C57, N3, C61,
 C78, C25, C97, C103, H35, C43, C82, C37, C85, H41, C95, C101, C47, C63, C104,
 C87, C15, C69, H25A, H25B, H25C, H97A, H97B, H97C, H10A, H10B, H10C, H43, C71,
 C23, H37, H85, H95, H101, H47, C33, C55, C81, C3, H87, C73, C11, H69, H71, H23,
  C45, C7, H55, C49, H3, H73, C91, H11, H45, C79, H7, H49, H91, H79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C17(H17), C24(H24), C31(H31), C32(H32), C52(H52), C53(H53),
 C54(H54), C56(H56), C58(H58), C60(H60), C62(H62), C66(H66), C67(H67), C68(H68),
  C74(H74), C75(H75), C86(H86), C88(H88), C90(H90), C92(H92), C98(H98),
 C100(H100), C3(H3), C7(H7), C11(H11), C19(H19), C21(H21), C23(H23), C35(H35),
 C37(H37), C41(H41), C43(H43), C45(H45), C47(H47), C49(H49), C55(H55), C65(H65),
  C69(H69), C71(H71), C73(H73), C79(H79), C85(H85), C87(H87), C91(H91),
 C95(H95), C101(H101)
3.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C89(H89A,H89B,H89C), C99(H99A,H99B,H99C), C25(H25A,H25B,
 H25C), C97(H97A,H97B,H97C), C103(H10A,H10B,H10C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              11636
_shelx_fab_checksum              94437
_olex2_submission_special_instructions 'No special instructions were received'