Dibenzo[<i>b,d</i>]furan/thiophene-fused double boron-based multiresonance emitters with narrowband ultrapure green electroluminescence.
Wang, Menglei; Fu, Zhangyi; Cheng, Rui; Du, Jiping; Wu, Tanping; Bin, Zhengyang; Wu, Di; Yang, Yudong; Lan, Jingbo; Chemical communications (Cambridge, England) 59 (2023) 5126–5129; doi:10.1039/d3cc01120h

data_7131519
_publ_section_title
;
 Dibenzo[<i>b,d</i>]furan/thiophene-fused double boron-based
 multiresonance emitters with narrowband ultrapure green
 electroluminescence.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5126
_journal_page_last               5129
_journal_paper_doi               10.1039/d3cc01120h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C80 H62 B2 N4 S'
_chemical_formula_sum            'C80 H62 B2 N4 S'
_chemical_formula_weight         1133.01
_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             2022-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-10 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.389(7)
_cell_angle_beta                 96.302(7)
_cell_angle_gamma                94.832(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1533(19)
_cell_length_b                   16.228(4)
_cell_length_c                   24.673(5)
_cell_measurement_reflns_used    3055
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      19.537
_cell_measurement_theta_min      2.522
_cell_volume                     3232.8(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_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      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_unetI/netI     0.1301
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33985
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         2.068
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.9139.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0082(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         10639
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0771P)^2^+1.9940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.2406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4260
_reflns_number_total             10639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01120h2.cif
_cod_data_source_block           mo_hw_339_200k_0m_a
_cod_depositor_comments          'Adding full bibliography for 7131519.cif.'
_cod_original_cell_volume        3232.7(13)
_cod_database_code               7131519
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.960
_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
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C80 \\sim C80A \\sim C55A \\sim C56 \\sim C58A \\sim C58 \\sim C54A \\sim C57
\\sim C56A \\sim C55 \\sim C57A \\sim C53 \\sim C53A \\sim C54 \\sim C79A \\sim
C79: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C43A \\sim C44A
\\sim C45A \\sim C46A \\sim C47A \\sim C48A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.2
Uanis(C72) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.2
4. Rigid body (RIGU) restrains
 C80A, C55A, C54A, C56A, C53A, C58A, C79A, C57A, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C80, C55, C54, C56, C53, C58, C79, C57, N5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C47, C45, C44, C48, C46, C43, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C47A, C45A, C44A, C48A, C46A, C43A, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(C53A)=Sof(C55A)=Sof(C57A)=
 Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C56A)=Sof(H56A)=Sof(C54A)=Sof(C79A)=
 Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(1)
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C53)=Sof(C55)=Sof(C57)=Sof(H57)=
 Sof(C58)=Sof(H58)=Sof(C56)=Sof(H56)=Sof(C54)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=FVAR(1)
 Sof(C43A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=1-FVAR(2)
 Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=
 Sof(H47)=Sof(C48)=Sof(H48)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C81(H81), C3(H3), C4(H4), C9(H9), C12(H12), C18(H18), C19(H19), C22(H22),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C35(H35),
  C36(H36), C39(H39), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C60(H60), C61(H61), C64(H64), C65(H65), C68(H68), C73(H73),
  C72(H72), C74(H74), C77(H77), C78(H78), C57(H57), C58(H58), C56(H56),
 C57A(H57A), C58A(H58A), C56A(H56A), C44A(H44A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A)
6.b Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C73(C72,C70,C69,C75,C74), C53(C55,C57,C58,C56,C54),
 C53A(C55A,C57A,C58A,C56A,C54A), C43A(C44A,C45A,C46A,C47A,C48A)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C38(H38A,H38B,H38C), C67(H67A,H67B,
 H67C), C71(H71A,H71B,H71C), C76(H76A,H76B,H76C), C80(H80A,H80B,H80C), C79(H79A,
 H79B,H79C), C80A(H80D,H80E,H80F), C79A(H79D,H79E,H79F)
;
_shelx_res_checksum              83337
_shelx_hkl_checksum              87708
_olex2_submission_special_instructions 'No special instructions were received'