Diindolocarbazole - achieving multiresonant thermally activated delayed fluorescence without the need for acceptor units.
Hall, David; Stavrou, Kleitos; Duda, Eimantas; Danos, Andrew; Bagnich, Sergey; Warriner, Stuart; Slawin, Alexandra M. Z.; Beljonne, David; Köhler, Anna; Monkman, Andrew; Olivier, Yoann; Zysman-Colman, Eli; Materials horizons 9 (2022) 1068–1080; doi:10.1039/d1mh01383a

data_1566113
_publ_section_title
;
 Diindolocarbazole - achieving multiresonant thermally activated delayed
 fluorescence without the need for acceptor units.
;
_journal_issue                   3
_journal_name_full               'Materials horizons'
_journal_page_first              1068
_journal_page_last               1080
_journal_paper_doi               10.1039/d1mh01383a
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C75 H67 N2 O'
_chemical_formula_sum            'C75 H67 N2 O'
_chemical_formula_weight         1012.37
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-08-14
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                86.2207(10)
_cell_angle_beta                 87.3777(10)
_cell_angle_gamma                69.0861(11)
_cell_formula_units_Z            2
_cell_length_a                   13.33760(16)
_cell_length_b                   15.89840(19)
_cell_length_c                   16.7118(2)
_cell_measurement_reflns_used    26863
_cell_measurement_temperature    125
_cell_measurement_theta_max      75.21
_cell_measurement_theta_min      2.65
_cell_volume                     3302.08(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (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    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37140
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.525
_diffrn_reflns_theta_min         2.651
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.028(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12877
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.1510
_refine_ls_shift/su_max          0.170
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5146
_refine_ls_wR_factor_ref         0.5275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12160
_reflns_number_total             12877
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1mh01383a3.cif
_cod_data_source_block           DiICzMes4
_cod_depositor_comments
'Adding full bibliography for 1566113--1566114.cif.'
_cod_database_code               1566113
_shelx_res_checksum              99787