Charge-transfer-featured materials-promising hosts for fabrication of efficient OLEDs through triplet harvesting via triplet fusion
Jie Zhou; Ping Chen; Xu Wang; Yan Wang; Yi Wang; Feng Li; Minghui Yang; Yan Huang; Junsheng Yu; Zhiyun Lu; Chem.Commun. 50 (2014) 7586–; doi:10.1039/C4CC00576G

data_7114650
_publ_section_title
;
 Charge-transfer-featured materials-promising hosts for fabrication of
 efficient OLEDs through triplet harvesting via triplet fusion
;
_journal_name_full               Chem.Commun.
_journal_page_first              7586
_journal_paper_doi               10.1039/C4CC00576G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C24 H23 N O3'
_chemical_formula_sum            'C24 H23 N O3'
_chemical_formula_weight         373.43
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-29
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                102.869(3)
_cell_angle_beta                 96.841(3)
_cell_angle_gamma                92.197(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7752(3)
_cell_length_b                   8.7771(3)
_cell_length_c                   14.9802(5)
_cell_measurement_reflns_used    2046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0890
_cell_measurement_theta_min      3.0288
_cell_volume                     987.31(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -61.00  -35.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924 -178.0000   60.0000 52

  2 omega   -8.00   90.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611   77.0000  -30.0000 196

  3 omega    6.00   38.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611   57.0000   90.0000 64

  4 omega  -32.00   18.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611  -57.0000   90.0000 100

  5 omega  -48.00  -14.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611  -77.0000   90.0000 68

  6 omega   19.00   44.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611  -77.0000   90.0000 50

  7 omega  -10.00   84.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611   77.0000 -150.0000 188

  8 omega  -49.00   20.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611  -57.0000 -120.0000 138
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0006566000
_diffrn_orient_matrix_UB_12      0.0738039000
_diffrn_orient_matrix_UB_13      0.0311022000
_diffrn_orient_matrix_UB_21      0.0626666000
_diffrn_orient_matrix_UB_22      -0.0234479000
_diffrn_orient_matrix_UB_23      0.0318251000
_diffrn_orient_matrix_UB_31      0.0674718000
_diffrn_orient_matrix_UB_32      0.0300948000
_diffrn_orient_matrix_UB_33      -0.0204939000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8260
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                1934
_reflns_number_total             4027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00576g2.cif
_cod_data_source_block           120228_s3_csq
_cod_database_code               7114650
_chemical_oxdiff_formula         C20H18N2O2
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32