A nine-ring fused terrylene diimide exhibits switching between red TADF and near-IR room temperature phosphorescence.
Jha, Shivangee; Mehra, Kundan Singh; Dey, Mandira; S, Sujesh; Ghosh, Debashree; Mondal, Pradip Kumar; Polentarutti, Maurizio; Sankar, Jeyaraman; Chemical science 15 (2024) 8974–8981; doi:10.1039/d4sc01040j

data_1571564
_publ_section_title
;
 A nine-ring fused terrylene diimide exhibits switching between red TADF
 and near-IR room temperature phosphorescence.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              8974
_journal_page_last               8981
_journal_paper_doi               10.1039/d4sc01040j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C86 H56 Cl10 N2 O4 S2'
_chemical_formula_weight         1599.94
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.00(3)
_cell_angle_beta                 101.00(3)
_cell_angle_gamma                106.00(3)
_cell_formula_units_Z            2
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_cell_length_b                   18.200(4)
_cell_length_c                   18.900(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.2
_cell_volume                     4953(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra Synchrotron - XRD1 BL'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
'Huber Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43605
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.190
_exptl_absorpt_coefficient_mu    0.345
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16646
_refine_ls_number_restraints     862
_refine_ls_restrained_S_all      1.579
_refine_ls_R_factor_all          0.2818
_refine_ls_R_factor_gt           0.1993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_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          0.5119
_refine_ls_wR_factor_ref         0.5644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5557
_reflns_number_total             16646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01040j2.cif
_cod_data_source_block           X4ESxT-23May111304_a
_cod_depositor_comments          'Adding full bibliography for 1571564.cif.'
_cod_original_cell_volume        4953(2)
_cod_database_code               1571564
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.993
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              79502
_shelx_fab_checksum              75597