Near-infrared-II thermally activated delayed fluorescence organic light-emitting diodes.
Liang, Qingxin; Xu, Jingyi; Xue, Jie; Qiao, Juan; Chemical communications (Cambridge, England) 56 (2020) 8988–8991; doi:10.1039/d0cc02695f

data_7126760
_publ_section_title
;
 Near-infrared-II thermally activated delayed fluorescence organic
 light-emitting diodes.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8988
_journal_page_last               8991
_journal_paper_doi               10.1039/d0cc02695f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C36 H19 N7'
_chemical_formula_sum            'C36 H19 N7'
_chemical_formula_weight         549.58
_chemical_name_systematic        TPAAZ
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.74710(10)
_cell_length_b                   10.06530(10)
_cell_length_c                   50.8287(5)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.4940
_cell_measurement_theta_min      4.1410
_cell_volume                     5482.16(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4273
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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   -103.00 -22.00   0.30    1.50    --  -40.81 -38.00  90.00  270
  2  \w   -111.00 -15.90   0.30    1.50    --  -40.81 -38.00-180.00  317
  3  \w     17.80 118.00   0.30    2.00    --   89.35 -30.00 -60.00  334
  4  \w     93.00 150.00   0.30    2.00    --   89.35  45.00-150.00  190
  5  \w    122.80 163.00   0.30    2.00    --   89.35 125.00-120.00  134
  6  \w     57.00 129.00   0.30    2.00    --   89.35  77.00 150.00  240
  7  \w     57.00 114.00   0.30    2.00    --   89.35 -61.00 120.00  190
  8  \w     65.00 156.20   0.30    2.00    --   89.35  45.00 120.00  304
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0150368000
_diffrn_orient_matrix_UB_12      -0.1135140000
_diffrn_orient_matrix_UB_13      -0.0203394000
_diffrn_orient_matrix_UB_21      0.0974344000
_diffrn_orient_matrix_UB_22      0.0665095000
_diffrn_orient_matrix_UB_23      -0.0164023000
_diffrn_orient_matrix_UB_31      0.1045792000
_diffrn_orient_matrix_UB_32      -0.0782253000
_diffrn_orient_matrix_UB_33      0.0155506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            20679
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        65.792
_diffrn_reflns_theta_max         65.792
_diffrn_reflns_theta_min         3.488
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0612P)^2^+0.6640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7782
_reflns_number_total             9294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02695f2.cif
_cod_data_source_block           20170704xuejie-tpadcaz
_cod_depositor_comments          'Adding full bibliography for 7126760.cif.'
_cod_database_code               7126760
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C01A(H01A),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01L(H01L),
 C01R(H01R), C01S(H01S), C01U(H01U), C01W(H01W), C01X(H01X), C01Z(H01Z),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E)
;
_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 1.433
_oxdiff_exptl_absorpt_empirical_full_min 0.795