A new rigid diindolocarbazole donor moiety for high quantum efficiency thermally activated delayed fluorescence emitter
Kim, Kwang Jong; Kim, Gyeong Heon; Lampande, Raju; Ahn, Dae Hyun; Im, Joon Beom; Moon, Ji Su; Lee, Jae Kyun; Lee, Jae Yeol; Lee, Ju Young; Kwon, Jang Hyuk; Journal of Materials Chemistry C 6 (2018) 1343–; doi:10.1039/C7TC04852A

data_7236998
_publ_section_title
;
 A new rigid diindolocarbazole donor moiety for high quantum efficiency
 thermally activated delayed fluorescence emitter
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1343
_journal_paper_doi               10.1039/C7TC04852A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C59 H40 Cl4 N6'
_chemical_formula_sum            'C59 H40 Cl4 N6'
_chemical_formula_weight         974.82
_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_block_doi                 10.5517/ccdc.csd.cc1nhp1w
_audit_update_record
;
2017-02-23 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                85.197(2)
_cell_angle_beta                 89.6830(19)
_cell_angle_gamma                67.1866(14)
_cell_formula_units_Z            2
_cell_length_a                   12.5822(7)
_cell_length_b                   12.8932(8)
_cell_length_c                   16.0270(11)
_cell_measurement_reflns_used    13246
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_volume                     2387.1(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.3'
_computing_publication_material  'CrystalStructure 4.2.3 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23584
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.056
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10819
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5029
_reflns_number_total             10819
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7tc04852a2.cif
_cod_data_source_block           ku-TRZ-DI-4
_cod_database_code               7236998
_shelx_res_checksum              26879