Highly Efficient Deep-Blue OLEDs Based on Hybridized Local and Charge-Transfer Emitters Bearing Pyrene as the Structural Unit
Fu, Caixia; Luo, Shuai; Li, Zhenzhen; Ai, Xin; Pang, Zhenguo; Li, Chuan; Chen, Kuan; Zhou, Liang; Li, Feng; Huang, Yan; Lu, Zhiyun; Chemical Communications  (2019) –; doi:10.1039/C9CC02355K

data_7123408
_publ_section_title
;
 Highly Efficient Deep-Blue OLEDs Based on Hybridized Local and
 Charge-Transfer Emitters Bearing Pyrene as the Structural Unit
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02355K
_journal_year                    2019
_chemical_formula_moiety         'C47 H30 O2 S'
_chemical_formula_sum            'C50 H33 O2 S'
_chemical_formula_weight         697.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2707(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6939(3)
_cell_length_b                   15.6770(3)
_cell_length_c                   31.8617(6)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    298.2(3)
_cell_measurement_theta_max      73.0140
_cell_measurement_theta_min      3.9200
_cell_volume                     7319.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      air
_diffrn_ambient_temperature      298.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_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   -104.00 -20.00   1.00    2.64    --  -36.29 -57.00  60.00   84
  2  \w   -104.00 -10.00   1.00    2.64    --  -36.29 -77.00-120.00   94
  3  \w    -63.00  31.00   1.00    2.64    --  -36.29  77.00 -60.00   94
  4  \w    -55.00  33.00   1.00    2.64    --  -36.29  38.00-150.00   88
  5  \w     23.00  90.00   1.00    2.64    --   36.29-125.00  90.00   67
  6  \w     91.00 176.00   1.00   10.55    --  108.71  61.00   0.00   85
  7  \w     39.00 109.00   1.00   10.55    --  108.71 -94.00 -60.00   70
  8  \w     42.00 127.00   1.00   10.55    --  108.71 -61.00  30.00   85
  9  \w    100.00 178.00   1.00   10.55    --  108.71 111.00 -90.00   78
 10  \w     91.00 177.00   1.00   10.55    --  108.71  45.00  90.00   86
 11  \w     40.00 126.00   1.00   10.55    --  108.71 -45.00 -90.00   86
 12  \w     91.00 177.00   1.00   10.55    --  108.71  45.00  60.00   86
 13  \w     39.00 109.00   1.00   10.55    --  108.71 -94.00  30.00   70
 14  \w   -104.00 -10.00   1.00    2.64    --  -36.29 -77.00 -30.00   94
 15  \w   -104.00 -20.00   1.00    2.64    --  -36.29 -57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170628000
_diffrn_orient_matrix_UB_12      0.0803142000
_diffrn_orient_matrix_UB_13      -0.0261990000
_diffrn_orient_matrix_UB_21      0.0008995000
_diffrn_orient_matrix_UB_22      0.0550368000
_diffrn_orient_matrix_UB_23      0.0400998000
_diffrn_orient_matrix_UB_31      0.1036615000
_diffrn_orient_matrix_UB_32      -0.0136203000
_diffrn_orient_matrix_UB_33      0.0076293000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20577
_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         72.924
_diffrn_reflns_theta_min         4.130
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.239
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.691
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.691
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.1072
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3161
_refine_ls_wR_factor_ref         0.3233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6315
_reflns_number_total             7179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02355k2.cif
_cod_data_source_block           lzy-fcx-f
_cod_database_code               7123408
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.93
_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:
 C006(H006), C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00P(H00P), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C016(H016), C018(H018),
 C019(H019), C01A(H01G), C01B(H01H), C01C(H01I), C01D(H01J), C01E(H01K)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C017(H01D,H01E,H01F)
;
_shelx_res_checksum              64186
_olex2_date_sample_data_collection 2018-06-28
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.713