Highly efficient non-doped OLEDs using aggregation-induced delayed fluorescence materials based on 10-phenyl-10H-phenothiazine 5,5-dioxide derivatives
Xiang, Songpo; Huang, Zhi; Sun, Shuaiqiang; Lv, Xialei; Fan, Lianwei; Ye, Shaofeng; Chen, Hongting; Guo, Runda; Wang, Lei; Journal of Materials Chemistry C 6 (2018) 11436–; doi:10.1039/C8TC03648A

data_7237488
_publ_section_title
;
 Highly efficient non-doped OLEDs using aggregation-induced delayed
 fluorescence materials based on 10-phenyl-10H-phenothiazine 5,5-dioxide
 derivatives
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11436
_journal_paper_doi               10.1039/C8TC03648A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C30 H20 N2 O3 S'
_chemical_formula_sum            'C30 H20 N2 O3 S'
_chemical_formula_weight         488.54
_chemical_name_systematic        PXZ2PTO
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8987(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.74804(7)
_cell_length_b                   30.9577(2)
_cell_length_c                   9.60423(7)
_cell_measurement_reflns_used    17333
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.5980
_cell_measurement_theta_min      4.3190
_cell_volume                     2262.13(3)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_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    -33.00  31.00   0.50    0.50    --    0.00 -82.00 120.00  128
  2  \w    -33.00  31.00   0.50    0.50    --    0.00 -82.00-150.00  128
  3  \w    -33.00  31.00   0.50    0.50    --    0.00 -82.00  30.00  128
  4  \w    -33.00  31.00   0.50    0.50    --    0.00 -82.00   0.00  128
  5  \w      5.00 114.00   0.50    0.50    --   94.60 -45.00 120.00  218
  6  \w      5.00 118.00   0.50    0.50    --   94.60 -61.00 -60.00  226
  7  \w      5.00 111.00   0.50    0.50    --   94.60 -30.00   0.00  212
  8  \w      5.00 124.00   0.50    0.50    --   94.60 -77.00 -60.00  238
  9  \w     78.00 184.00   0.50    0.50    --   94.60  30.00  90.00  212
 10  \w     71.00 184.00   0.50    0.50    --   94.60  15.00  30.00  226
 11  \w    -33.00  31.00   0.50    0.50    --    0.00 -82.00 -60.00  128
 12  \w    -33.00  31.00   0.50    0.50    --    0.00 -82.00 -90.00  128
 13  \w     71.00 184.00   0.50    0.50    --   94.60  15.00-150.00  226
 14  \w      5.00  69.00   0.50    0.50    --   94.60 -77.00 120.00  128
 15  \w     78.00 184.00   0.50    0.50    --   94.60  30.00 -60.00  212
;
_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      0.0703417000
_diffrn_orient_matrix_UB_12      0.0461658000
_diffrn_orient_matrix_UB_13      -0.0109043000
_diffrn_orient_matrix_UB_21      0.0961487000
_diffrn_orient_matrix_UB_22      -0.0024883000
_diffrn_orient_matrix_UB_23      0.1556003000
_diffrn_orient_matrix_UB_31      0.1637337000
_diffrn_orient_matrix_UB_32      -0.0184130000
_diffrn_orient_matrix_UB_33      -0.0484906000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.773
_diffrn_reflns_theta_min         2.855
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59504
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0038(5)
_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   1.275
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0328
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4418
_reflns_number_total             4496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03648a2.cif
_cod_data_source_block           20180410_1
_cod_original_cell_volume        2262.14(3)
_cod_database_code               7237488
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              21156
_shelx_hkl_checksum              47045
_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 2.561
_oxdiff_exptl_absorpt_empirical_full_min 0.398