Enhanced thermally activated delayed fluorescence through bridge modification in sulfone-based emitters employed in deep blue organic light-emitting diodes
Rajamalli, Pachaiyappan; Chen, Dongyang; Li, Wenbo; Samuel, Ifor D. W.; Cordes, David B.; Slawin, Alexandra M. Z.; Zysman-Colman, Eli; Journal of Materials Chemistry C 7 (2019) 6664–; doi:10.1039/C9TC01498E

data_7237815
_publ_section_title
;
 Enhanced thermally activated delayed fluorescence through bridge
 modification in sulfone-based emitters employed in deep blue organic
 light-emitting diodes
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6664
_journal_paper_doi               10.1039/C9TC01498E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C50 H54 N4 O2 S, 2(C6 H5 Cl)'
_chemical_formula_sum            'C62 H64 Cl2 N4 O2 S'
_chemical_formula_weight         1000.18
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-04-05
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2019-04-05 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.384(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.8846(5)
_cell_length_b                   31.8944(10)
_cell_length_c                   11.5391(4)
_cell_measurement_reflns_used    15270
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.89
_cell_volume                     5432.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70537
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.067
_diffrn_reflns_theta_min         1.880
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chlorobenzene/methanol'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     701
_refine_ls_number_reflns         12471
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0841P)^2^+2.0804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7316
_reflns_number_total             12471
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9tc01498e2.cif
_cod_data_source_block           pDTCz-2DPyS
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7237815
_shelx_res_checksum              70825