Shortwave infrared absorbing and fluorescent BODIPY J-aggregates for high-contrast <i>in vivo</i> imaging.
Jiang, Zhiyong; Ma, Xiangjun; Song, Kaixuan; Wang, Tianzhu; Dong, Mengxi; Liu, Hang; Gao, Hu; Wang, Xiaoqing; Zhao, Jing; Liu, Zhipeng; Chemical science 16 (2025) 17779–17792; doi:10.1039/d5sc03864b

data_1575542
_publ_section_title
;
 Shortwave infrared absorbing and fluorescent BODIPY J-aggregates for
 high-contrast <i>in vivo</i> imaging.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17779
_journal_page_last               17792
_journal_paper_doi               10.1039/d5sc03864b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C82 H108 B2 F4 N4 O8'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-08 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
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_cell_angle_beta                 82.835(15)
_cell_angle_gamma                62.505(14)
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_cell_measurement_theta_max      53.37
_cell_measurement_theta_min      2.98
_cell_volume                     1894.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
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_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_max         52.096
_diffrn_reflns_theta_min         2.981
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   none
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_refine_ls_R_factor_all          0.1240
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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^)+(0.1000P)^2^+0.2284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2712
_reflns_Friedel_coverage         0.000
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_reflns_number_total             6416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03864b2.cif
_cod_data_source_block           s_a
_cod_depositor_comments
'Adding full bibliography for 1575540--1575543.cif.'
_cod_original_cell_volume        1894.9(11)
_cod_database_code               1575542
_shelx_shelxl_version_number     2018/3
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