Integrating TADF luminogens with AIE characteristics using a novel acridine–carbazole hybrid as donor for high-performance and low efficiency roll-off OLEDs
Zhang, Qing; Sun, Shuaiqiang; Liu, Wei; Leng, Panpan; Lv, Xialei; Wang, Yaxiong; Chen, Hongting; Ye, Shaofeng; Zhuang, Shaoqing; Wang, Lei; Journal of Materials Chemistry C 7 (2019) 9487–; doi:10.1039/C9TC01329F

data_7237802
_publ_section_title
;
 Integrating TADF luminogens with AIE characteristics using a novel
 acridine--carbazole hybrid as donor for high-performance and low
 efficiency roll-off OLEDs
;
_journal_issue                   31
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9487
_journal_paper_doi               10.1039/C9TC01329F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C48 H35 N5'
_chemical_formula_sum            'C48 H35 N5'
_chemical_formula_weight         681.81
_chemical_name_common            34AcCz-Trz
_chemical_name_systematic        34AcCz-Trz
_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             2018-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-07 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                69.557(2)
_cell_angle_beta                 78.2180(10)
_cell_angle_gamma                81.343(2)
_cell_formula_units_Z            2
_cell_length_a                   8.65420(10)
_cell_length_b                   13.9251(3)
_cell_length_c                   15.9263(3)
_cell_measurement_reflns_used    14197
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5490
_cell_measurement_theta_min      3.3960
_cell_volume                     1753.95(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_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    -89.00 -53.00   0.50    0.50    --    0.00 -57.00 120.00   72
  2  \w    -44.00   1.00   0.50    0.50    --    0.00 -77.00  90.00   90
  3  \w    -27.00  19.00   0.50    0.50    --    0.00 -82.00-180.00   92
  4  \w    -22.00  29.00   0.50    0.50    --    0.00 -82.00 -60.00  102
  5  \w    -16.00  37.00   0.50    0.50    --    0.00  70.00 117.26  106
  6  \w     -5.00  21.00   0.50    0.50    --    0.00 -57.00 120.00   52
  7  \w     10.00  40.00   0.50    0.50    --   94.60 -15.00 -90.00   60
  8  \w      5.00 114.00   0.50    0.50    --   94.60 -45.00  60.00  218
  9  \w     78.00 126.00   0.50    0.50    --   94.60 -82.00-110.09   96
 10  \w      6.00 101.00   0.50    0.50    --   94.60 -30.00-180.00  190
 11  \w     10.00  46.00   0.50    0.50    --   94.60 -45.00 -90.00   72
 12  \w     63.00 112.00   0.50    0.50    --   94.60 -45.00 -90.00   98
 13  \w     17.00 112.00   0.50    0.50    --   94.60 -61.00-180.00  190
 14  \w     73.00 116.00   0.50    0.50    --   94.60 -82.00  30.00   86
 15  \w     97.00 123.00   0.50    0.50    --   94.60 -77.00  60.00   52
 16  \w      6.00  71.00   0.50    0.50    --   94.60 -30.00  60.00  130
 17  \w      9.00 125.00   0.50    0.50    --   94.60 -82.00-180.00  232
 18  \w     22.00  48.00   0.50    0.50    --   94.60 -77.00  60.00   52
 19  \w     85.00 124.00   0.50    0.50    --   94.60 -82.00 -30.00   78
 20  \w      8.00  72.00   0.50    0.50    --   94.60 -82.00 -30.00  128
 21  \w     74.00 184.00   0.50    0.50    --   94.60  15.00  30.00  220
 22  \w     26.00 103.00   0.50    0.50    --   94.60 -61.00 -30.00  154
 23  \w     69.00  97.00   0.50    0.50    --   94.60 -82.00  90.00   56
 24  \w     62.00  90.00   0.50    0.50    --   94.60 -15.00 -90.00   56
 25  \w     77.00 102.00   0.50    0.50    --   94.60 -82.00-150.00   50
 26  \w     23.00  48.00   0.50    0.50    --   94.60 -82.00-110.09   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519999000
_diffrn_orient_matrix_UB_12      -0.0867741000
_diffrn_orient_matrix_UB_13      -0.0415363000
_diffrn_orient_matrix_UB_21      0.0001443000
_diffrn_orient_matrix_UB_22      0.0792999000
_diffrn_orient_matrix_UB_23      -0.0958923000
_diffrn_orient_matrix_UB_31      0.1749631000
_diffrn_orient_matrix_UB_32      0.0150501000
_diffrn_orient_matrix_UB_33      -0.0054438000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19225
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.031
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_recrystallization_method 'DCM and MeOH RT'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00211(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0434P)^2^+0.7739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6520
_reflns_number_total             6888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01329f2.cif
_cod_data_source_block           20181010-zqtrz
_cod_database_code               7237802
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C18(H18), C17(H17), C20(H20), C41(H41), C19(H19), C11(H11), C44(H44),
 C45(H45), C5(H5), C33(H33), C23(H23), C34(H34), C24(H24), C40(H40), C26(H26),
 C38(H38), C25(H25), C6(H6), C3(H3), C48(H48), C2(H2), C12(H12), C46(H46),
 C13(H13), C39(H39), C47(H47), C1(H1), C15(H15), C14(H14)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              32622
_shelx_hkl_checksum              55498
_shelx_fab_checksum              12650
_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 1.570
_oxdiff_exptl_absorpt_empirical_full_min 0.709