Non-doped thermally activated delayed fluorescent organic light-emitting diodes using an intra- and intermolecular exciplex system with a meta-linked acridine–triazine conjugate
Jeong, Seongjin; Lee, Youngnam; Kim, Joon Ki; Jang, Du-Jeon; Hong, Jong-In; Journal of Materials Chemistry C 6 (2018) 9049–; doi:10.1039/C8TC02590H

data_7237399
_publ_section_title
;
 Non-doped thermally activated delayed fluorescent organic light-emitting
 diodes using an intra- and intermolecular exciplex system with a
 meta-linked acridine--triazine conjugate
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9049
_journal_paper_doi               10.1039/C8TC02590H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C36 H28 N4'
_chemical_formula_sum            'C36 H28 N4'
_chemical_formula_weight         516.65
_chemical_name_systematic        AmT
_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'
_symmetry_Int_Tables_number      61
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-04-25 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7631(7)
_cell_length_b                   11.4154(9)
_cell_length_c                   34.944(4)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    295.9(8)
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      4.0830
_cell_volume                     5490.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_measured_fraction_theta_max 0.9843
_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   -109.00  -9.00   1.00   12.50    --  -41.49 -77.00  30.00  100
  2  \w     37.00  83.00   1.00   12.50    --   41.49-125.00  60.00   46
  3  \w    108.00 134.00   1.00   50.00    --  112.00 -30.00 120.00   26
  4  \w     41.00 102.00   1.00   50.00    --  112.00-111.00-120.00   61
  5  \w     41.00 109.00   1.00   50.00    --  112.00 -94.00-120.00   68
  6  \w     46.00 138.00   1.00   50.00    --  112.00 -45.00  30.00   92
  7  \w    100.00 176.00   1.00   50.00    --  112.00 111.00  60.00   76
  8  \w     40.00  69.00   1.00   50.00    --  112.00 -30.00 120.00   29
;
_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      0.0177937000
_diffrn_orient_matrix_UB_12      -0.0061247000
_diffrn_orient_matrix_UB_13      0.0434978000
_diffrn_orient_matrix_UB_21      -0.0313001000
_diffrn_orient_matrix_UB_22      -0.1295542000
_diffrn_orient_matrix_UB_23      0.0000256000
_diffrn_orient_matrix_UB_31      0.1059310000
_diffrn_orient_matrix_UB_32      -0.0373190000
_diffrn_orient_matrix_UB_33      -0.0072903000
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15633
_diffrn_reflns_theta_full        76.6178
_diffrn_reflns_theta_max         76.62
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.2501
_exptl_crystal_description       plate
_exptl_crystal_F_000             2182.1616
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.2224
_refine_diff_density_min         -0.2317
_refine_diff_density_rms         0.0476
_refine_ls_d_res_high            0.7924
_refine_ls_d_res_low             17.4718
_refine_ls_goodness_of_fit_ref   1.0184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0184
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              43
_reflns_limit_l_min              0
_reflns_number_gt                3917
_reflns_number_total             5703
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8tc02590h2.cif
_cod_data_source_block           exp_561
_cod_original_cell_volume        5490.0(8)
_cod_database_code               7237399
_chemical_oxdiff_formula         C36H28N4
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
;
_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 1.279
_oxdiff_exptl_absorpt_empirical_full_min 0.787