A novel bipolar D–π–A type phenanthroimidazole/carbazole hybrid material for high efficiency nondoped deep-blue organic light-emitting diodes with NTSC CIEy and low efficiency roll-off
Tan, Yu; Zhao, Zifeng; Shang, Liang; Liu, Yang; Wei, Chen; Li, Jiayi; Wei, Huibo; Liu, Zhiwei; Bian, Zuqiang; Huang, Chunhui; Journal of Materials Chemistry C 5 (2017) 11901–; doi:10.1039/C7TC04089J

data_7236943
_publ_section_title
;
 A novel bipolar D--\p--A type phenanthroimidazole/carbazole hybrid
 material for high efficiency nondoped deep-blue organic light-emitting
 diodes with NTSC CIEy and low efficiency roll-off
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11901
_journal_paper_doi               10.1039/C7TC04089J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C46 H28 N4'
_chemical_formula_sum            'C46 H28 N4'
_chemical_formula_weight         636.72
_chemical_name_systematic        CPBPMCN
_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     iterative
_audit_creation_date             2017-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-09-06 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                86.193(2)
_cell_angle_beta                 69.763(3)
_cell_angle_gamma                89.820(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9010(4)
_cell_length_b                   12.5104(4)
_cell_length_c                   12.7308(4)
_cell_measurement_reflns_used    5936
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.7500
_cell_measurement_theta_min      3.8500
_cell_volume                     1625.04(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    -26.00  84.00   0.50    1.23    --   -0.40  57.00 -60.00  220
  2  \w    -26.00  33.00   0.50    1.23    --   -0.40 -82.00 120.00  118
  3  \w    -34.00   1.00   0.50    1.23    --   -0.40 -82.00   0.00   70
  4  \w    -88.00  32.00   0.50    1.23    --   -0.40 -19.00  30.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0335636000
_diffrn_orient_matrix_UB_12      -0.0082894000
_diffrn_orient_matrix_UB_13      0.0385760000
_diffrn_orient_matrix_UB_21      0.0606332000
_diffrn_orient_matrix_UB_22      0.0086289000
_diffrn_orient_matrix_UB_23      -0.0445415000
_diffrn_orient_matrix_UB_31      -0.0029073000
_diffrn_orient_matrix_UB_32      0.0555611000
_diffrn_orient_matrix_UB_33      0.0084352000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18631
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.686
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0459P)^2^+0.4738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5297
_reflns_number_total             6373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04089j3.cif
_cod_data_source_block           exp_409
_cod_original_cell_volume        1625.05(9)
_cod_database_code               7236943
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         C46N4
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.985
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C42(H42), C43(H43), C44(H44), C45(H45)
;
_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.769