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_7123409
_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         'C31 H22 O2 S'
_chemical_formula_sum            'C31 H22 O2 S'
_chemical_formula_weight         458.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-01-29 deposited with the CCDC.    2019-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.987(4)
_cell_angle_beta                 94.228(4)
_cell_angle_gamma                117.409(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0078(4)
_cell_length_b                   8.2330(4)
_cell_length_c                   19.2322(8)
_cell_measurement_reflns_used    2811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7130
_cell_measurement_theta_min      3.2420
_cell_volume                     1108.78(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -86.00  -34.65   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000   90.0000 79

  2 omega  -24.00   24.10   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -120.0000 74

  3 omega    9.00   61.00   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000   90.0000 80

  4 omega  -33.00   32.00   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -57.0000  120.0000 100

  5 omega    1.00   82.90   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000   30.0000 126

  6 omega   -3.00   88.65   0.6500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   19.0000  -30.0000 141
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0106499000
_diffrn_orient_matrix_UB_12      -0.0121648000
_diffrn_orient_matrix_UB_13      0.0356735000
_diffrn_orient_matrix_UB_21      -0.0985595000
_diffrn_orient_matrix_UB_22      -0.0600371000
_diffrn_orient_matrix_UB_23      -0.0100850000
_diffrn_orient_matrix_UB_31      0.0179157000
_diffrn_orient_matrix_UB_32      -0.0768181000
_diffrn_orient_matrix_UB_33      -0.0052450000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9241
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.937
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0580P)^2^+0.5469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3306
_reflns_number_total             4515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02355k2.cif
_cod_data_source_block           180530_s1_fcx
_cod_original_cell_volume        1108.78(10)
_cod_database_code               7123409
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         c12h12n2o3s1
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.941
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              30629
_olex2_submission_special_instructions 'No special instructions were received'