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_4514558
_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         'C37 H29 N3'
_chemical_formula_sum            'C37 H29 N3'
_chemical_formula_weight         515.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.209(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5987(2)
_cell_length_b                   19.9171(4)
_cell_length_c                   12.7408(3)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      73.4630
_cell_measurement_theta_min      4.4210
_cell_volume                     2628.69(10)
_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      100.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     -7.00  44.00   0.50    0.50    --    5.00  72.00 120.00  102
  2  \w     59.00  94.00   0.50    0.50    --    5.00  72.00 120.00   70
  3  \w     -7.00  71.00   0.50    0.50    --    5.00  19.00 -30.00  156
  4  \w   -145.00 -86.00   0.50    0.50    --  -98.80 -72.00-180.00  118
  5  \w   -112.00 -87.00   0.50    0.50    --  -98.80  72.00  30.00   50
  6  \w    -94.00 -12.00   0.50    0.50    --  -98.80  72.00 -30.00  164
  7  \w    -67.00  -9.00   0.50    0.50    --  -98.80  72.00 -90.00  116
  8  \w   -111.00 -79.00   0.50    0.50    --  -98.80  72.00 -90.00   64
  9  \w   -186.00-127.00   0.50    0.50    --  -98.80 -19.00 -30.00  118
 10  \w   -110.00 -42.00   0.50    0.50    --  -98.80  57.00 -90.00  136
 11  \w   -172.00-146.00   0.50    0.50    --  -98.80 -72.00-180.00   52
 12  \w   -155.00 -93.00   0.50    0.50    --  -98.80 -57.00 120.00  124
 13  \w   -102.00 -72.00   0.50    0.50    --  -98.80  72.00 -60.00   60
 14  \w    -66.00 -41.00   0.50    0.50    --  -98.80  72.00 -60.00   50
 15  \w   -161.00 -85.00   0.50    0.50    --  -98.80 -57.00  90.00  152
;
_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      0.0220854000
_diffrn_orient_matrix_UB_12      0.0266808000
_diffrn_orient_matrix_UB_13      0.1159383000
_diffrn_orient_matrix_UB_21      0.0153257000
_diffrn_orient_matrix_UB_22      0.0716832000
_diffrn_orient_matrix_UB_23      -0.0409542000
_diffrn_orient_matrix_UB_31      -0.1462814000
_diffrn_orient_matrix_UB_32      0.0115666000
_diffrn_orient_matrix_UB_33      -0.0133482000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6378
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.187
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87405
_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_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0732P)^2^+3.8363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2187
_reflns_number_total             2335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b06995_si_002.cif
_cod_data_source_block           hsm_2
_cod_database_code               4514558
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.954
_reflns_odcompleteness_completeness 99.38
_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. Rigid bond restraints
 C00L, C00C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00L, N00M
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00K, C00N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N00M, C00N
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00L), C00N(H00N)
3.b Idealised Me refined as rotating group:
 C00J(H00C,H00J,H00K)
;
_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 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.717