Multifunctional luminogens with synergy of aggregation-induced delayed fluorescence, two-photon absorption and photocurrent generation.
Chatterjee, Abhijit; Narayanan, Sundaravalli; Thorat, Sachin; Malik, Ajay J.; Ambhore, Madan D.; Narayanan, Aswini; Sihag, Anil Kumar; Santhosh Babu, Sukumaran; Lahiri, Mayurika; Hazra, Partha; Chemical communications (Cambridge, England) 61 (2025) 1447–1450; doi:10.1039/d4cc05113k

data_7134060
_publ_section_title
;
 Multifunctional luminogens with synergy of aggregation-induced delayed
 fluorescence, two-photon absorption and photocurrent generation.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1447
_journal_page_last               1450
_journal_paper_doi               10.1039/d4cc05113k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C29 H24 N2 O4'
_chemical_formula_sum            'C29 H24 N2 O4'
_chemical_formula_weight         464.50
_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
_audit_creation_date             2024-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                72.17(3)
_cell_angle_beta                 74.47(3)
_cell_angle_gamma                87.49(4)
_cell_formula_units_Z            4
_cell_length_a                   11.184(11)
_cell_length_b                   13.742(13)
_cell_length_c                   16.798(17)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      2.32
_cell_volume                     2366(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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  0.0654
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.498
_diffrn_reflns_theta_max         21.498
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       cubic
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.045
_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     637
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0496P)^2^+0.2324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             5444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05113k2.cif
_cod_data_source_block           mo_te_0m_a
_cod_depositor_comments
'Adding full bibliography for 7134059--7134061.cif.'
_cod_database_code               7134060
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Rigid bond restraints
 O4A, O4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
O4A \\sim O4B: within 2A with sigma of 0.05 and sigma for terminal atoms of 0.1
within 2A
Uanis(O4A) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4A) = Uanis(O4B)
3. Others
 Sof(O4B)=1-FVAR(1)
 Sof(O4A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C25(H25), C26(H26),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C54(H54), C55(H55), C57(H57), C58(H58)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C52(H52A,H52B,H52C)
;
_shelx_res_checksum              66195
_shelx_hkl_checksum              31111
_olex2_submission_special_instructions 'No special instructions were received'