Hybridized local and charge-transfer materials using pyrene as π-bridge towards negligible efficiency roll-off in non-doped OLED.
Du, Yuqin; Peng, Yali; Dong, Wenjian; Xu, Huixia; Li, Xinyu; Chen, Kang; Wang, Feng; Miao, Yanqin; Tao, Peng; Wang, Hua; Yu, Junsheng; Chemical science 16 (2025) 14342–14349; doi:10.1039/d5sc01756d

data_1575077
_publ_section_title
;
 Hybridized local and charge-transfer materials using pyrene as
 &#x3c0;-bridge towards negligible efficiency roll-off in non-doped OLED.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14342
_journal_page_last               14349
_journal_paper_doi               10.1039/d5sc01756d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C43 H30 N2'
_chemical_formula_sum            'C43 H30 N2'
_chemical_formula_weight         574.69
_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             2024-03-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-11 deposited with the CCDC.	2025-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.867(7)
_cell_angle_beta                 96.371(8)
_cell_angle_gamma                104.220(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6245(8)
_cell_length_b                   11.3457(11)
_cell_length_c                   18.9104(16)
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7290
_cell_measurement_theta_min      1.9960
_cell_volume                     1547.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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    -31.00  29.00   1.50    5.00    --   -6.24  81.00-107.00   40
  2  \w    -18.00  63.00   1.50    5.00    --   -6.24  37.00-180.00   54
  3  \w      2.00  32.00   1.50    5.00    --    3.89 -99.00  30.00   20
  4  \w     -6.00  34.50   1.50    5.00    --    3.89 -99.00  90.00   27
  5  \w    -33.00   7.50   1.50    5.00    --    3.89 -81.00 130.00   27
  6  \w    -79.00  11.00   1.50    5.00    --   -6.24 -77.00  60.00   60
  7  \w     -8.00  62.50   1.50    5.00    --    3.89  37.00  90.00   47
  8  \w    -18.00  42.00   1.50    5.00    --    3.89  81.00-107.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0354303000
_diffrn_orient_matrix_UB_12      -0.0442317000
_diffrn_orient_matrix_UB_13      -0.0324529000
_diffrn_orient_matrix_UB_21      -0.0736705000
_diffrn_orient_matrix_UB_22      0.0268910000
_diffrn_orient_matrix_UB_23      -0.0062415000
_diffrn_orient_matrix_UB_31      0.0524926000
_diffrn_orient_matrix_UB_32      0.0404061000
_diffrn_orient_matrix_UB_33      -0.0196121000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22644
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.885
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.011(2)
_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   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3223
_reflns_number_total             6321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc01756d2.cif
_cod_data_source_block           ty_dongwj_2_auto
_cod_depositor_comments          'Adding full bibliography for 1575077.cif.'
_cod_database_code               1575077
_shelx_shelxl_version_number     2018/3
_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:
 C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00E),
 C00F(H00F), C00G(H00G), C00K(H00K), C00M(H00M), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C013(H013), C014(H014), C015(H015), C017(H017)
2.b Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C019(H01D,H01E,H01F)
;
_shelx_res_checksum              13549
_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 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.605