Enhancing electroluminescence performance of ultra-deep-blue through-space charge transfer emitters with CIEy ≈ 0.05 via methyl-modification
Li, Quanwei; Zhao, Haisong; Zhao, Jinyang; Cao, Zhongxu; Yu, Chao; Yan, Shouke; Ren, Zhongjie; Chemical Science 16 (2025) 6434–6442; doi:10.1039/D4SC08094G

data_1574109
_publ_section_title
;
 Enhancing electroluminescence performance of ultra-deep-blue
 through-space charge transfer emitters with CIEy &#x2248; 0.05 via
 methyl-modification
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6434
_journal_page_last               6442
_journal_paper_doi               10.1039/D4SC08094G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C54 H38 B N O2'
_chemical_formula_sum            'C54 H38 B N O2'
_chemical_formula_weight         743.66
_chemical_name_systematic        3MeCz-BO
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-22
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8277(3)
_cell_length_b                   27.8654(9)
_cell_length_c                   31.7860(12)
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.0000
_cell_measurement_theta_min      3.1480
_cell_volume                     7819.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -62.00 -36.00   0.50    2.00    -- -105.00  61.00-180.00   52
  2  \w   -174.00-146.00   0.50    2.00    -- -105.00-111.00 -30.00   56
  3  \w   -142.00 -82.00   0.50    2.00    -- -105.00-111.00 -30.00  120
  4  \w   -175.00 -94.00   0.50    2.00    -- -105.00 -28.00 174.00  162
  5  \w    -99.00 -39.00   0.50    2.00    -- -105.00 100.00 162.00  120
  6  \w   -120.00 -45.00   0.50    0.63    --  -46.65 -28.00 174.00  150
  7  \w    -18.00   8.00   0.50    0.63    --   46.65 -19.00  30.00   52
  8  \w    -27.00  25.00   0.50    0.63    --   46.65 -19.00  60.00  104
  9  \w    -11.00  20.00   0.50    0.63    --   46.65 -19.00 -90.00   62
 10  \w     41.00  71.00   0.50    2.00    --  113.25 -61.00 -60.00   60
 11  \w     52.00  79.00   0.50    2.00    --  113.25 -77.00 -30.00   54
 12  \w     41.00  67.00   0.50    2.00    --  113.25 -61.00-120.00   52
 13  \w     80.00 105.00   0.50    2.00    --  113.25 -77.00 -30.00   50
 14  \w     45.00  70.00   0.50    2.00    --  113.25 -61.00  30.00   50
 15  \w     41.00  66.00   0.50    2.00    --  113.25 -61.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0157179000
_diffrn_orient_matrix_UB_12      0.0516953000
_diffrn_orient_matrix_UB_13      -0.0165715000
_diffrn_orient_matrix_UB_21      0.0628394000
_diffrn_orient_matrix_UB_22      0.0159043000
_diffrn_orient_matrix_UB_23      0.0429824000
_diffrn_orient_matrix_UB_31      0.1621550000
_diffrn_orient_matrix_UB_32      -0.0111851000
_diffrn_orient_matrix_UB_33      -0.0150941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26970
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0870P)^2^+0.5201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4425
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08094g2.cif
_cod_data_source_block           b_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574108--1574110.cif.'
_cod_database_code               1574109
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         chonb
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.912
_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:
 C3(H3), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C18(H18), C20(H20),
 C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
  C38(H38), C39(H39), C43(H43), C46(H46), C49(H49), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C37(H37A,H37B,H37C), C45(H45A,H45B,
 H45C), C51(H51A,H51B,H51C)
;
_shelx_res_checksum              85443
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.060
_oxdiff_exptl_absorpt_empirical_full_min 0.924