Thermally Activated Delayed Fluorescence Emitters with Intramolecular Proton Transfer for High Luminance Solution-Processed Organic Light-Emitting Diodes
Gupta, Abhishek Kumar; Li, Wenbo; Ruseckas, Arvydas; Lian, Cheng; Carpenter-Warren, Cameron L.; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Samuel, Ifor D. W.; Zysman-Colman, Eli; ACS Applied Materials & Interfaces  (2021) –; doi:10.1021/acsami.1c02248

data_4518589
_publ_section_title
;
 Thermally Activated Delayed Fluorescence Emitters with Intramolecular
 Proton Transfer for High Luminance Solution-Processed Organic
 Light-Emitting Diodes
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.1c02248
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C58 H37 N3 O6'
_chemical_formula_sum            'C58 H37 N3 O6'
_chemical_formula_weight         871.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.426(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0288(2)
_cell_length_b                   35.8475(13)
_cell_length_c                   25.5419(9)
_cell_measurement_reflns_used    10713
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.9480
_cell_measurement_theta_min      1.9420
_cell_volume                     4603.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.849
_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    -59.00  82.00   0.50  200.00    --   -8.00  45.00  88.00  282
  2  \w    -53.00  82.00   0.50  200.00    --   -8.00  45.00 232.00  270
  3  \w    -71.00  82.00   0.50  200.00    --   -8.00  45.00 305.00  306
  4  \w      4.50  64.50   0.50  200.00    --   -8.00  45.00  16.00  120
  5  \w    -69.00 -54.50   0.50  200.00    --   -8.00  45.00 160.00   29
;
_diffrn_measurement_device       'AFC10: Fixed \c 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1017052000
_diffrn_orient_matrix_UB_12      0.0129839000
_diffrn_orient_matrix_UB_13      -0.0056696000
_diffrn_orient_matrix_UB_21      -0.0888812000
_diffrn_orient_matrix_UB_22      0.0149312000
_diffrn_orient_matrix_UB_23      0.0047064000
_diffrn_orient_matrix_UB_31      0.0407743000
_diffrn_orient_matrix_UB_32      0.0001293000
_diffrn_orient_matrix_UB_33      0.0267825000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27449
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         1.958
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku FR-X'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0990P)^2^+4.1652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.797
_reflns_Friedel_fraction_max     0.608
_reflns_number_gt                6098
_reflns_number_total             8372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c02248_si_002.cif
_cod_data_source_block           TPXZBM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4518589
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
  C56(H56), C60(H60), C61(H61), C62(H62), C63(H63)
;
_shelx_res_checksum              35769
_shelx_hkl_checksum              96895
_shelx_fab_checksum              88840