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_7237400
_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         'C42 H32 N4'
_chemical_formula_sum            'C42 H32 N4'
_chemical_formula_weight         592.71
_chemical_name_systematic        AmmT
_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     direct
_audit_creation_date             2016-11-16
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2017-04-26 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                   17.1418(11)
_cell_length_b                   8.1149(7)
_cell_length_c                   45.495(5)
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    294.17(10)
_cell_measurement_theta_max      72.6130
_cell_measurement_theta_min      3.2100
_cell_volume                     6328.5(10)
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.17(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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   -118.00  -9.00   1.00   20.00    --  -41.49 -77.00-150.00  109
  2  \w    -66.00  33.00   1.00   20.00    --  -41.49  38.00-180.00   99
  3  \w      1.00  82.00   1.00   20.00    --   41.49 -99.00  60.00   81
  4  \w     29.00 109.00   1.00   50.00    --  112.00 -94.00   0.00   80
  5  \w     36.00 145.00   1.00   50.00    --  112.00 -77.00-180.00  109
  6  \w     59.00 178.00   1.00   50.00    --  112.00  15.00 -90.00  119
  7  \w     84.00 178.00   1.00   50.00    --  112.00  30.00 -30.00   94
  8  \w   -115.00 -13.00   1.00   20.00    --  -41.49 -57.00  60.00  102
  9  \w     76.00 102.00   1.00   50.00    --  112.00-111.00 -30.00   26
 10  \w    136.00 174.00   1.00   50.00    --  112.00  30.00 -60.00   38
 11  \w     36.00  64.00   1.00   50.00    --  112.00-111.00 -30.00   28
 12  \w   -115.00 -13.00   1.00   20.00    --  -41.49 -57.00 -60.00  102
;
_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      -0.0298128000
_diffrn_orient_matrix_UB_12      -0.1789104000
_diffrn_orient_matrix_UB_13      -0.0000116000
_diffrn_orient_matrix_UB_21      0.0136104000
_diffrn_orient_matrix_UB_22      -0.0096870000
_diffrn_orient_matrix_UB_23      0.0334312000
_diffrn_orient_matrix_UB_31      -0.0836647000
_diffrn_orient_matrix_UB_32      0.0626742000
_diffrn_orient_matrix_UB_33      0.0054222000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            32755
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.964
_diffrn_reflns_theta_min         3.228
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57214
_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_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1092P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2829
_reflns_number_total             6581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc02590h2.cif
_cod_data_source_block           exp_570
_cod_original_cell_volume        6328.6(10)
_cod_database_code               7237400
_chemical_oxdiff_formula         C42H32N4
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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:
 C006(H006), C00C(H00C), C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-11-15
_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 2.267
_oxdiff_exptl_absorpt_empirical_full_min 0.589