Highly efficient green organic light emitting diodes with phenanthroimidazole-based thermally activated delayed fluorescence emitters
Huang, Zhi; Xiang, Songpo; Zhang, Qing; Lv, Xialei; Ye, Shaofeng; Guo, Runda; Wang, Lei; Journal of Materials Chemistry C 6 (2018) 2379–; doi:10.1039/C7TC05576E

data_7237059
_publ_section_title
;
 Highly efficient green organic light emitting diodes with
 phenanthroimidazole-based thermally activated delayed fluorescence
 emitters
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2379
_journal_paper_doi               10.1039/C7TC05576E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C49 H38 N4'
_chemical_formula_sum            'C49 H38 N4'
_chemical_formula_weight         682.83
_chemical_name_systematic        PPZTPI
_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             2017-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-09-30 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.121(3)
_cell_angle_beta                 96.138(3)
_cell_angle_gamma                103.446(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2776(4)
_cell_length_b                   11.1340(7)
_cell_length_c                   18.0446(4)
_cell_measurement_reflns_used    6996
_cell_measurement_temperature    160(80)
_cell_measurement_theta_max      73.6030
_cell_measurement_theta_min      4.0750
_cell_volume                     1789.87(15)
_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      160(80)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_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    -24.00  27.00   0.50    0.50    --    0.00 -82.00  60.00  102
  2  \w    -29.00  27.00   0.50    0.50    --    0.00 -82.00 -60.00  112
  3  \w    -17.00  27.00   0.50    0.50    --    0.00 -82.00 120.00   88
  4  \w    -45.00  15.00   0.50    0.50    --    0.00 -77.00   0.00  120
  5  \w    -19.00  28.00   0.50    0.50    --    0.00 -77.00-150.00   94
  6  \w     12.00 118.00   0.50    0.66    --   94.60 -61.00-120.00  212
  7  \w     40.00  66.00   0.50    0.66    --   94.60 -45.00  60.00   52
  8  \w     80.00 106.00   0.50    0.66    --   94.60 -77.00  60.00   52
  9  \w      6.00 126.00   0.50    0.66    --   94.60 -82.00   0.00  240
 10  \w     66.00 106.00   0.50    0.66    --   94.60 -82.00 -90.00   80
 11  \w     13.00 125.00   0.50    0.66    --   94.60 -82.00 150.00  224
 12  \w      5.00 118.00   0.50    0.66    --   94.60 -15.00 -30.00  226
 13  \w     77.00 102.00   0.50    0.66    --   94.60 -82.00 -60.00   50
 14  \w     36.00 118.00   0.50    0.66    --   94.60 -61.00   0.00  164
 15  \w      8.00 117.00   0.50    0.66    --   94.60 -61.00 150.00  218
 16  \w      5.00  76.00   0.50    0.66    --   94.60 -30.00 -90.00  142
 17  \w     14.00  40.00   0.50    0.66    --   94.60 -45.00  90.00   52
 18  \w     89.00 114.00   0.50    0.66    --   94.60 -45.00  90.00   50
 19  \w     24.00 101.00   0.50    0.66    --   94.60 -82.00-120.00  154
 20  \w     96.00 122.00   0.50    0.66    --   94.60 -82.00 120.00   52
 21  \w     24.00 176.00   0.50    0.66    --   94.60   0.00 -60.00  304
;
_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      -0.0115385000
_diffrn_orient_matrix_UB_12      -0.1210136000
_diffrn_orient_matrix_UB_13      0.0367191000
_diffrn_orient_matrix_UB_21      -0.1107461000
_diffrn_orient_matrix_UB_22      -0.0722739000
_diffrn_orient_matrix_UB_23      -0.0678638000
_diffrn_orient_matrix_UB_31      0.1314037000
_diffrn_orient_matrix_UB_32      -0.0256368000
_diffrn_orient_matrix_UB_33      -0.0390326000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18583
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.920
_diffrn_reflns_theta_min         2.480
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73324
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1260P)^2^+0.9657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5748
_reflns_number_total             7007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05576e2.cif
_cod_data_source_block           20170928-1-2
_cod_database_code               7237059
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.39
_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:
 C00A(H00A), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E)
2.b Idealised Me refined as rotating group:
 C01F(H01F,H01G,H01H), C01G(H01I,H01J,H01K), C01H(H01L,H01M,H01N)
;
_shelx_res_checksum              31684
_shelx_hkl_checksum              30424
_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 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.517