Zero-Trigger Ultrafast Charge-Transfer J-Aggregates via Se/π-directed Assembly Enable Synchronous ROS/Heat Amplification for NIR-II Photoimmunotherapy
Ma, Dandan; Bian, Hui; Pan, Fei; Zhou, Danhong; Chen, Zhi; Ge, Haoying; Guo, Yuanlang; Wu, Yingnan; He, Xin; Zhou, Panwang; Wang, Lei; Chen, Xiaoqiang; Peng, Xiaojun; Chemical Science  (2026) –; doi:10.1039/D5SC08871B

data_1576618
_publ_section_title
;
 Zero-trigger ultrafast charge-transfer J-aggregates <i>via</i>
 Se/&#x3c0;-directed assembly enable synchronous ROS/heat amplification
 for NIR-II photoimmunotherapy.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              8061
_journal_page_last               8075
_journal_paper_doi               10.1039/d5sc08871b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C33 H30 N2 O4 Se, C H4 O'
_chemical_formula_sum            'C34 H34 N2 O5 Se'
_chemical_formula_weight         629.59
_chemical_name_systematic        FUC-Se
_chemical_properties_physical    Photo-sensitive
_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     direct
_audit_creation_date             2024-01-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-03-17 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.375(6)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.100(2)
_cell_length_b                   32.293(5)
_cell_length_c                   22.835(3)
_cell_measurement_reflns_used    9320
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.022
_cell_measurement_theta_min      2.44
_cell_volume                     10683(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            162611
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.083
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_min         2.437
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1564 before and 0.1090 after correction.
The Ratio of minimum to maximum transmission is 0.6813.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       plate
_exptl_crystal_F_000             3912
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ether and methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         18104
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.4200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4375
_refine_ls_wR_factor_ref         0.4673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13123
_reflns_number_total             18104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08871b4.cif
_cod_data_source_block           cu_230220c_fuc_se_0m
_cod_depositor_comments          'Adding full bibliography for 1576618.cif.'
_cod_database_code               1576618
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.723
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C34-C35
 1.5 with sigma of 0.002
 C34-O5
 1.24 with sigma of 0.02
 C34-O6
 1.24 with sigma of 0.02
 O13-C104
 1.43 with sigma of 0.02
3. Restrained planarity
 O5, O6, C34, C35
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C14 \\sim C19 \\sim C4 \\sim C5 \\sim
C6 \\sim O3: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
Uanis(C84) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C36(H36), C37(H37), C38(H38),
  C39(H39), C44(H44), C46(H46), C47(H47), C54(H54), C55(H55), C58(H58),
 C59(H59), C61(H61), C70(H70), C71(H71), C72(H72), C73(H73), C82(H82), C83(H83),
  C86(H86), C87(H87), C89(H89), C93(H93), C94(H94), C96(H96)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10C,H10D,H10E), C02T(H02A,H02B,H02C), C104(H10F,H10G,H10H), C03E(H03A,
 H03B,H03C)
5.d Idealised tetrahedral OH refined as rotating group:
 O12(H12A), O13(H13), O15(H15)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              92413
_shelx_fab_checksum              56990
_olex2_submission_special_instructions 'No special instructions were received'