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_1574108
_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         'C52 H34 B N O2'
_chemical_formula_sum            'C52 H34 B N O2'
_chemical_formula_weight         715.61
_chemical_name_systematic        1MeCz-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             2024-07-23
_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                   9.7393(2)
_cell_length_b                   24.5507(5)
_cell_length_c                   30.8103(7)
_cell_measurement_reflns_used    16284
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.7030
_cell_measurement_theta_min      3.5870
_cell_volume                     7366.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 2017/1 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -65.00 -38.00   0.50    0.35    -- -105.00  61.00 120.00   54
  2  \w    -69.00 -42.00   0.50    0.35    -- -105.00  61.00 -30.00   54
  3  \w    -71.00 -46.00   0.50    0.35    -- -105.00  61.00   0.00   50
  4  \w    -71.00 -46.00   0.50    0.35    -- -105.00  61.00  30.00   50
  5  \w    -59.00 -32.00   0.50    0.35    -- -105.00  61.00  90.00   54
  6  \w    -27.00   6.00   0.50    0.06    --  -46.65  23.00 103.00   66
  7  \w    -61.00 -34.00   0.50    0.35    -- -105.00  61.00 -60.00   54
  8  \w    -68.00 -34.00   0.50    0.35    -- -105.00  61.00-120.00   68
  9  \w    -70.00 -32.00   0.50    0.35    -- -105.00  61.00-180.00   76
 10  \w    -24.00  43.00   0.50    0.06    --   46.65 -38.00-180.00  134
 11  \w    -25.00   0.00   0.50    0.06    --   46.65 -19.00-180.00   50
 12  \w    -22.00  27.00   0.50    0.06    --   46.65 -23.00 -61.00   98
 13  \w    -21.00  28.00   0.50    0.06    --   46.65 -38.00 150.00   98
 14  \w     78.00 110.00   0.50    0.35    --  113.25-125.00 -90.00   64
 15  \w     42.00  69.00   0.50    0.35    --  113.25 -61.00-180.00   54
 16  \w     42.00 104.00   0.50    0.35    --  113.25 -95.00-180.00  124
 17  \w     47.00  74.00   0.50    0.35    --  113.25-125.00 -90.00   54
 18  \w     43.00 105.00   0.50    0.35    --  113.25 -77.00  60.00  124
 19  \w     48.00  90.00   0.50    0.35    --  113.25 -77.00 120.00   84
 20  \w     99.00 136.00   0.50    0.35    --  113.25  23.00 103.00   74
 21  \w    128.00 160.00   0.50    0.35    --  113.25  45.00  30.00   64
 22  \w    100.00 154.00   0.50    0.35    --  113.25  61.00-180.00  108
 23  \w     56.00 122.00   0.50    0.06    --   46.65  23.00 103.00  132
 24  \w   -119.00 -38.00   0.50    0.06    --  -46.65 -23.00 -61.00  162
 25  \w   -171.00 -96.00   0.50    0.35    -- -105.00 -23.00 -61.00  150
 26  \w   -169.00 -87.00   0.50    0.35    -- -105.00 -15.00   0.00  164
;
_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      0.0426715000
_diffrn_orient_matrix_UB_12      -0.0422781000
_diffrn_orient_matrix_UB_13      0.0343466000
_diffrn_orient_matrix_UB_21      0.0150028000
_diffrn_orient_matrix_UB_22      0.0457283000
_diffrn_orient_matrix_UB_23      0.0339603000
_diffrn_orient_matrix_UB_31      -0.1516046000
_diffrn_orient_matrix_UB_32      -0.0073799000
_diffrn_orient_matrix_UB_33      0.0130100000
_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  0.0705
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         2.868
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0564P)^2^+3.7001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4946
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08094g2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 1574108--1574110.cif.'
_cod_database_code               1574108
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHN
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.860
_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), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C17(H17), C19(H19),
 C22(H22), C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48),
 C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C11(H11a,H11b,H11c), C37(H37a,H37b,H37c)
;
_shelx_res_checksum              33700
_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.719