Multi-resonant thermally activated delayed fluorescence emitters based on tetracoordinate boron-containing PAHs: colour tuning based on the nature of chelates
Meng, Guoyun; Liu, Lijie; He, Zhechang; Hall, David; Wang, Xiang; Peng, Tai; Yin, Xiaodong; Chen, Pangkuan; Beljonne, David; Olivier, Yoann; Zysman-Colman, Eli; Wang, Nan; Wang, Suning; Chemical Science  (2022) –; doi:10.1039/D1SC05692A

data_1566072
_publ_section_title
;
 Multi-resonant thermally activated delayed fluorescence emitters based on
 tetracoordinate boron-containing PAHs: colour tuning based on the nature
 of chelates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05692A
_journal_year                    2022
_chemical_formula_moiety         'C51 H52 B N3, C H2 Cl2'
_chemical_formula_sum            'C52 H54 B Cl2 N3'
_chemical_formula_weight         802.73
_chemical_name_systematic        BN3
_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             2020-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                72.412(3)
_cell_angle_beta                 80.497(3)
_cell_angle_gamma                85.153(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2074(8)
_cell_length_b                   13.1456(9)
_cell_length_c                   15.4247(12)
_cell_measurement_reflns_used    9061
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.41
_cell_volume                     2135.1(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28132
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.438
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_preparation       DCM
_exptl_crystal_recrystallization_method difussion
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0665P)^2^+0.6638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6835
_reflns_number_total             9808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc05692a2.cif
_cod_data_source_block           mo_191031_wsn_mgy_bn3_0m
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.42 H2.51 B0.05 Cl0.09 N0.14'
_cod_original_formula_weight         37.33
_cod_original_formula_moiety         '0.05(C51 H52 B N3), 0.05(C H2 Cl2)'
_cod_original_formula_units_Z            43
_cod_database_code               1566072
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.957
_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:
 C52(H52a,H52b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28), C30(H30), C33(H33),
  C35(H35)
2.c Idealised Me refined as rotating group:
 C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,
 H41c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C45(H45a,H45b,H45c), C46(H46a,
 H46b,H46c), C47(H47a,H47c,H47b), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c),
 C51(H51a,H51b,H51c)
;
_olex2_submission_special_instructions 'No special instructions were received'