Aggregation-assisted energy gap modulation controls delayed emission in hybrid charge-transfer emitters.
Vinod, Kavya; Noushad, Najuma; Tanaka, Hidetoshi; Mohan, Nitha; Kokado, Yuya; Tomiya, Daiki; Kobori, Yasuhiro; Hariharan, Mahesh; Chemical science 16 (2025) 15546–15554; doi:10.1039/d5sc02071a

data_1575264
_publ_section_title
;
 Aggregation-assisted energy gap modulation controls delayed emission in
 hybrid charge-transfer emitters.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15546
_journal_page_last               15554
_journal_paper_doi               10.1039/d5sc02071a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C20 H20 Br N O4'
_chemical_formula_sum            'C20 H20 Br N O4'
_chemical_formula_weight         418.28
_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     iterative
_audit_creation_date             2025-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-07 deposited with the CCDC.	2025-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.773(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8941(14)
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_cell_measurement_theta_max      56.834
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
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_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         2.112
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_preparation       Layering
_exptl_crystal_recrystallization_method 'Ethyl acetate with hexane layering'
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.339
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.1349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2880
_reflns_number_total             4676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02071a2.cif
_cod_data_source_block           dmice_br_a
_cod_depositor_comments
'Adding full bibliography for 1575263--1575264.cif.'
_cod_original_cell_volume        1877.6(4)
_cod_database_code               1575264
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00J(H00H,H00I)
1.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00K(H00K), C00M(H00N), C00N(H00O), C00P(H00S),
 C00Q(H00T)
1.c Idealised Me refined as rotating group:
 C00I(H00C,H00D,H00G), C00L(H00J,H00L,H00M), C00O(H00P,H00Q,H00R)
;
_shelx_res_checksum              62523
_olex2_submission_special_instructions 'No special instructions were received'