Efficient Deep-Blue Fluorescent OLEDs with a High Exciton Utilization Efficiency from a Fully Twisted Phenanthroimidazole-Anthracene Emitter.
Xu, Yuwei; Liang, Xiaoming; Liang, Yiqian; Guo, Xiaomin; Hanif, Muddasir; Zhou, Jiadong; Zhou, Xuehong; Wang, Cong; Yao, Jingwen; Zhao, Ruiyang; Hu, Dehua; Qiao, Xianfeng; Ma, Dongge; Ma, Yuguang; ACS applied materials & interfaces 11 (2019) 31139–31146; doi:10.1021/acsami.9b10823

data_4514590
_publ_section_title
;
 Efficient Deep-Blue Fluorescent OLEDs with a High Exciton Utilization
 Efficiency from a Fully Twisted Phenanthroimidazole-Anthracene Emitter.
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              31139
_journal_page_last               31146
_journal_paper_doi               10.1021/acsami.9b10823
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C59 H37 N3'
_chemical_formula_sum            'C59 H37 N3'
_chemical_formula_weight         787.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.55400(10)
_cell_length_b                   26.8344(3)
_cell_length_c                   32.8510(3)
_cell_measurement_reflns_used    15475
_cell_measurement_temperature    282(3)
_cell_measurement_theta_max      73.2450
_cell_measurement_theta_min      2.7340
_cell_volume                     8422.20(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      282(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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      4.00  52.00   0.50    0.50    --    0.00  57.00  90.00   96
  2  \w    -65.00  14.00   0.50    0.50    --    5.00 -57.00  60.00  158
  3  \w   -101.00 -73.00   0.50    0.50    --  -98.80  72.00 150.00   56
  4  \w   -113.00 -86.00   0.50    0.50    --  -98.80 -38.00-180.00   54
  5  \w   -188.00-124.00   0.50    0.50    --  -98.80 -38.00-180.00  128
  6  \w   -112.00 -19.00   0.50    0.50    --  -98.80  72.00  60.00  186
  7  \w   -185.00 -85.00   0.50    0.50    --  -98.80 -38.00  90.00  200
  8  \w    -96.00 -71.00   0.50    0.50    --  -98.80  72.00 120.00   50
  9  \w    -39.00 -14.00   0.50    0.50    --  -98.80  72.00 120.00   50
 10  \w    -49.00  -9.00   0.50    0.50    --  -98.80  57.00  60.00   80
;
_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      0.0142687000
_diffrn_orient_matrix_UB_12      -0.0444084000
_diffrn_orient_matrix_UB_13      0.0294358000
_diffrn_orient_matrix_UB_21      0.0335763000
_diffrn_orient_matrix_UB_22      -0.0345481000
_diffrn_orient_matrix_UB_23      -0.0361511000
_diffrn_orient_matrix_UB_31      0.1570670000
_diffrn_orient_matrix_UB_32      0.0114382000
_diffrn_orient_matrix_UB_33      0.0049938000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            28277
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 5094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.41(16)
_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     1117
_refine_ls_number_reflns         14056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0524P)^2^+0.3329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                13084
_reflns_number_total             14056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b10823_si_002.cif
_cod_data_source_block           mPAC
_cod_depositor_comments
;

2020-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C59 H37 N3)'
_cod_original_formula_sum        'C118 H74 N6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1575.83
_cod_database_code               4514590
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013),
 C016(H016), C019(H019), C01A(H01A), C01C(H01C), C01I(H01I), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01Z(H01Z),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02C(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I),
 C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02V(H02V),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C032(H032),
 C033(H033), C034(H034), C035(H035), C036(H036), C037(H037), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E),
 C03F(H03F), C03G(H03G)
;
_shelx_res_checksum              95637
_shelx_hkl_checksum              1880
_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 2.154
_oxdiff_exptl_absorpt_empirical_full_min 0.538