High-efficiency and low efficiency roll-off near-infrared fluorescent OLEDs through triplet fusion
Xue, Jie; Li, Chen; Xin, Lijun; Duan, Lian; Qiao, Juan; Chem. Sci. 7 (2016) 2888–; doi:10.1039/C5SC04685H

data_1542298
_publ_section_title
;
 High-efficiency and low efficiency roll-off near-infrared fluorescent
 OLEDs through triplet fusion
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2888
_journal_paper_doi               10.1039/C5SC04685H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         '2(C25 H17 N Se0.5)'
_chemical_formula_sum            'C50 H34 N2 Se'
_chemical_formula_weight         741.75
_chemical_name_systematic
4,9-bis(4-(2,2-diphenylvinyl)phenyl)-naphtho[2,3-c][1,2,5]selenadiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j2rdr
_audit_creation_date             2015-03-18
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2015-05-26 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.561(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2218(7)
_cell_length_b                   9.8805(10)
_cell_length_c                   20.3205(16)
_cell_measurement_reflns_used    2491
_cell_measurement_temperature    104.6
_cell_measurement_theta_max      29.5386
_cell_measurement_theta_min      3.0789
_cell_volume                     1819.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      104.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_details
;
  1 omega  -80.00  -55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4480  -77.0000  -90.0000 25

  2 omega  -62.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4480  118.0000   22.0000 49

  3 omega   -3.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9168   77.0000    0.0000 38

  4 omega  -15.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9168   17.0000  -18.0000 80

  5 omega    7.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9168   37.0000  150.0000 26

  6 omega  -13.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.9168  -37.0000  -30.0000 51
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      0.0664865000
_diffrn_orient_matrix_UB_13      0.0020683000
_diffrn_orient_matrix_UB_21      -0.0623532000
_diffrn_orient_matrix_UB_22      0.0253481000
_diffrn_orient_matrix_UB_23      0.0088299000
_diffrn_orient_matrix_UB_31      0.0162410000
_diffrn_orient_matrix_UB_32      -0.0093948000
_diffrn_orient_matrix_UB_33      0.0383375000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9185
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.60
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0224(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.7807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                2826
_reflns_number_total             3569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04685h2.cif
_cod_data_source_block           exp_2880
_cod_depositor_comments          'Adding full bibliography for 1542298.cif.'
_cod_database_code               1542298
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32