Achieving Deep-Blue Thermally Activated Delayed Fluorescence in Nondoped Organic Light-Emitting Diodes through a Spiro-Blocking Strategy.
Rao, Jiancheng; Zhao, Chenyang; Wang, Yanping; Bai, Keyan; Wang, Shumeng; Ding, Junqiao; Wang, Lixiang; ACS omega 4 (2019) 1861–1867; doi:10.1021/acsomega.8b03296

data_4514960
_publ_section_title
;
 Achieving Deep-Blue Thermally Activated Delayed Fluorescence in Nondoped
 Organic Light-Emitting Diodes through a Spiro-Blocking Strategy.
;
_journal_issue                   1
_journal_name_full               'ACS omega'
_journal_page_first              1861
_journal_page_last               1867
_journal_paper_doi               10.1021/acsomega.8b03296
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C55 H42 N2 O2 S'
_chemical_formula_sum            'C55 H42 N2 O2 S'
_chemical_formula_weight         794.97
_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'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.379(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.7490(11)
_cell_length_b                   31.2851(15)
_cell_length_c                   17.9917(9)
_cell_measurement_reflns_used    6726
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      21.8399
_cell_measurement_theta_min      2.1518
_cell_volume                     12685.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43352
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_min         1.114
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 4083 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1633
_refine_ls_number_reflns         21072
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1216P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    0.663
_reflns_Friedel_fraction_max     0.633
_reflns_number_gt                13244
_reflns_number_total             21072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b03296_si_002.cif
_cod_data_source_block           D169
_cod_database_code               4514960
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              91300
_shelx_hkl_checksum              41813