Stimuli-Responsive Aggregation-Induced Delayed Fluorescence Emitters Featuring the Asymmetric D-A Structure with a Novel Diarylketone Acceptor Toward Efficient OLEDs with Negligible Efficiency Roll-Off.
Yang, Zhiwen; Zhan, Yingying; Qiu, Zhipeng; Zeng, Jiajie; Guo, Jingjing; Hu, Sheng; Zhao, Zujin; Li, Xianwei; Ji, Shaomin; Huo, Yanping; Su, Shi-Jian; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c07612

data_4517793
_publ_section_title
;
 Stimuli-Responsive Aggregation-Induced Delayed Fluorescence Emitters
 Featuring the Asymmetric D-A Structure with a Novel Diarylketone Acceptor
 Toward Efficient OLEDs with Negligible Efficiency Roll-Off.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c07612
_journal_year                    2020
_chemical_formula_moiety         'C32 H21 N3 O2'
_chemical_formula_sum            'C32 H21 N3 O2'
_chemical_formula_weight         479.52
_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             2019-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                82.122(4)
_cell_angle_beta                 76.998(4)
_cell_angle_gamma                71.554(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6536(4)
_cell_length_b                   9.1304(4)
_cell_length_c                   15.3764(7)
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      2.9250
_cell_volume                     1120.08(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_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    -61.00  27.00   1.00    1.00    --  -41.11  57.00  60.00   88
  2  \w    -31.00  69.00   1.00    1.00    --   41.11 -57.00 150.00  100
  3  \w      6.00  67.00   1.00    1.00    --   41.11 -99.00 120.00   61
  4  \w     26.00  69.00   1.00    1.00    --  106.95 -95.00   0.00   43
  5  \w     82.00 109.00   1.00    1.00    --  106.95 -95.00 -90.00   27
  6  \w     94.00 122.00   1.00    1.00    --  106.95 -30.00-150.00   28
  7  \w     72.00 140.00   1.00    1.00    --  106.95 -77.00-180.00   68
  8  \w     42.00  69.00   1.00    1.00    --  106.95 -30.00-150.00   27
  9  \w     40.00 100.00   1.00    1.00    --  106.95 -95.00-180.00   60
 10  \w     31.00 130.00   1.00    1.00    --  106.95 -30.00 -60.00   99
 11  \w     91.00 171.00   1.00    1.00    --  106.95  61.00 -60.00   80
 12  \w     94.00 173.00   1.00    1.00    --  106.95 125.00-120.00   79
 13  \w     84.00 111.00   1.00    1.00    --  106.95  30.00 120.00   27
 14  \w    140.00 168.00   1.00    1.00    --  106.95 125.00 150.00   28
 15  \w     98.00 123.00   1.00    1.00    --  106.95 125.00 150.00   25
 16  \w     42.00 130.00   1.00    1.00    --  106.95 -30.00 120.00   88
 17  \w     50.00 119.00   1.00    1.00    --  106.95-125.00 120.00   69
 18  \w   -112.00 -13.00   1.00    1.00    --  -41.11 -57.00 -90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1734641000
_diffrn_orient_matrix_UB_12      -0.1143342000
_diffrn_orient_matrix_UB_13      0.0032511000
_diffrn_orient_matrix_UB_21      -0.0447161000
_diffrn_orient_matrix_UB_22      -0.0136481000
_diffrn_orient_matrix_UB_23      0.1029798000
_diffrn_orient_matrix_UB_31      -0.0670555000
_diffrn_orient_matrix_UB_32      -0.1361620000
_diffrn_orient_matrix_UB_33      -0.0034298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.482
_diffrn_reflns_theta_min         2.957
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0835P)^2^+0.6425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3550
_reflns_number_total             4343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c07612_si_007.cif
_cod_data_source_block           zy0621
_cod_database_code               4517793
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C6(H6), C9(H9), C16(H16), C30(H30), C17(H17), C24(H24), C5(H5),
 C29(H29), C20(H20), C25(H25), C3(H3), C13(H13), C4(H4), C19(H19), C31(H31),
 C23(H23), C12(H12), C22(H22), C11(H11), C10(H10)
;
_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 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.886