Sky-Blue Thermally Activated Delayed Fluorescence with Intramolecular Spatial Charge Transfer Based on a Dibenzothiophene Sulfone Emitter.
Yang, Sheng-Yi; Tian, Qi-Sheng; Yu, You-Jun; Zou, Sheng-Nan; Li, Hong-Cheng; Khan, Aziz; Wu, Qian-Han; Jiang, Zuo-Quan; Liao, Liang-Sheng; The Journal of organic chemistry 85 (2020) 10628–10637; doi:10.1021/acs.joc.0c01200

data_4038639
_publ_section_title
;
 Sky-Blue Thermally Activated Delayed Fluorescence with Intramolecular
 Spatial Charge Transfer Based on a Dibenzothiophene Sulfone Emitter.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10628
_journal_page_last               10637
_journal_paper_doi               10.1021/acs.joc.0c01200
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C43 H29 N O2 S'
_chemical_formula_sum            'C43 H29 N O2 S'
_chemical_formula_weight         623.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2499(4)
_cell_length_b                   16.3857(8)
_cell_length_c                   23.2184(9)
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.337
_cell_measurement_theta_min      2.486
_cell_volume                     3137.5(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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_temperature      100.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25568
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.150
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.2147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1302 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.8207. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0414P)^2^+1.4862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4853
_reflns_number_total             7047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01200_si_003.cif
_cod_data_source_block           22019694so2_0m
_cod_depositor_comments
'Adding full bibliography for 4038639--4038640.cif.'
_cod_database_code               4038639
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C43(H43), C36(H36), C28(H28), C21(H21), C24(H24), C31(H31),
 C29(H29), C14(H14), C9(H9), C23(H23), C8(H8), C22(H22), C34(H34), C30(H30),
 C35(H35), C12(H12), C11(H11), C39(H39), C16(H16), C2(H2), C40(H40), C15(H15),
 C6(H6), C3(H3), C42(H42), C41(H41), C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'