Universal Bipolar Host Materials for Blue, Green, and Red Phosphorescent OLEDs with Excellent Efficiencies and Small-Efficiency Roll-Off.
Hu, Shimin; Zeng, Jiajie; Zhu, Xiangyu; Guo, Jingjing; Chen, Shuming; Zhao, Zujin; Tang, Ben Zhong; ACS applied materials & interfaces 11 (2019) 27134–27144; doi:10.1021/acsami.9b06995

data_4514557
_publ_section_title
;
 Universal Bipolar Host Materials for Blue, Green, and Red Phosphorescent
 OLEDs with Excellent Efficiencies and Small-Efficiency Roll-Off.
;
_journal_issue                   30
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              27134
_journal_page_last               27144
_journal_paper_doi               10.1021/acsami.9b06995
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C35 H25 N3'
_chemical_formula_sum            'C35 H25 N3'
_chemical_formula_weight         487.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.37560(10)
_cell_length_b                   10.2107(2)
_cell_length_c                   20.8874(3)
_cell_measurement_reflns_used    8601
_cell_measurement_temperature    100.2(7)
_cell_measurement_theta_max      73.4430
_cell_measurement_theta_min      4.2540
_cell_volume                     2424.84(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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      N~2~
_diffrn_ambient_temperature      100.2(7)
_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    -42.00  13.00   0.50    0.50    --    0.00 -57.00-120.00  110
  2  \w     37.00  87.00   0.50    0.50    --    0.00  72.00-120.00  100
  3  \w     -1.00  25.00   0.50    0.50    --    5.00  19.00  60.00   52
  4  \w     31.00  77.00   0.50    0.50    --    5.00  19.00  60.00   92
  5  \w   -112.00 -81.00   0.50    0.50    --  -98.80  72.00 -60.00   62
  6  \w   -104.00 -10.00   0.50    0.50    --  -98.80  72.00  30.00  188
  7  \w   -173.00-110.00   0.50    0.50    --  -98.80 -19.00 -90.00  126
  8  \w   -188.00-109.00   0.50    0.50    --  -98.80 -38.00   0.00  158
  9  \w   -123.00 -92.00   0.50    0.50    --  -98.80 -38.00-150.00   62
 10  \w   -188.00-112.00   0.50    0.50    --  -98.80 -19.00-120.00  152
 11  \w    -97.00 -57.00   0.50    0.50    --  -98.80  57.00 -30.00   80
 12  \w    -53.00  -9.00   0.50    0.50    --  -98.80  57.00 -30.00   88
 13  \w   -113.00 -14.00   0.50    0.50    --  -98.80  72.00 -30.00  198
 14  \w    -92.00 -66.00   0.50    0.50    --  -98.80  72.00  60.00   52
 15  \w    -93.00 -58.00   0.50    0.50    --  -98.80  72.00   0.00   70
 16  \w    -52.00 -27.00   0.50    0.50    --  -98.80  72.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0859470000
_diffrn_orient_matrix_UB_12      0.0940336000
_diffrn_orient_matrix_UB_13      -0.0320358000
_diffrn_orient_matrix_UB_21      0.0837867000
_diffrn_orient_matrix_UB_22      -0.1152479000
_diffrn_orient_matrix_UB_23      -0.0121000000
_diffrn_orient_matrix_UB_31      -0.0627065000
_diffrn_orient_matrix_UB_32      -0.0250604000
_diffrn_orient_matrix_UB_33      -0.0654390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0270
_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       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12326
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         4.235
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0444P)^2^+0.8539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3986
_reflns_number_total             4315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b06995_si_003.cif
_cod_data_source_block           1
_cod_database_code               4514557
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.28
_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:
 C009(H009), C00A(H00A), C00B(H00B), C00D(H00D), C00G(H00G), C00I(H00I),
 C00J(H00J), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.635