Two-Channel Space Charge Transfer-Induced Thermally Activated Delayed Fluorescent Materials for Efficient OLEDs with Low Efficiency Roll-Off.
Wang, Ruifang; Li, Zhiyi; Hu, Taiping; Tian, Lei; Hu, Xiaoxiao; Liu, Shihao; Cao, Chen; Zhu, Ze-Lin; Tan, Ji-Hua; Yi, Yuanping; Wang, Pengfei; Lee, Chun-Sing; Wang, Ying; ACS applied materials & interfaces 13 (2021) 49066–49075; doi:10.1021/acsami.1c12627

data_4519081
_publ_section_title
;
 Two-Channel Space Charge Transfer-Induced Thermally Activated Delayed
 Fluorescent Materials for Efficient OLEDs with Low Efficiency Roll-Off.
;
_journal_issue                   41
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              49066
_journal_page_last               49075
_journal_paper_doi               10.1021/acsami.1c12627
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C56 H42 N2 O3 S'
_chemical_formula_sum            'C56 H42 N2 O3 S'
_chemical_formula_weight         822.97
_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     direct
_audit_creation_date             2020-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
????
;
_cell_angle_alpha                107.44(3)
_cell_angle_beta                 93.06(3)
_cell_angle_gamma                97.48(3)
_cell_formula_units_Z            2
_cell_length_a                   11.672(2)
_cell_length_b                   13.783(3)
_cell_length_c                   13.798(3)
_cell_measurement_reflns_used    6340
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4816
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_cell_volume                     2089.7(8)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      213.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29189
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.537
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             864
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_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.246
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0368P)^2^+1.1662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8145
_reflns_number_total             9485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c12627_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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_original_cell_volume        2089.5(8)
_cod_database_code               4519081
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.977
_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:
 C3(H3), C28(H28), C5(H5), C8(H8), C2(H2), C42(H42), C55(H55), C26(H26),
 C25(H25), C52(H52), C11(H11), C9(H9), C19(H19), C30(H30), C41(H41), C54(H54),
 C20(H20), C17(H17), C33(H33), C32(H32), C45(H45), C53(H53), C18(H18), C39(H39),
  C31(H31), C10(H10), C40(H40), C48(H48), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C37(H37A,H37B,H37C), C15(H15A,H15B,H15C), C36(H36A,H36B,
 H36C)
;
_shelx_res_checksum              20626
_shelx_hkl_checksum              58809
_olex2_submission_special_instructions 'No special instructions were received'