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_1575540
_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 F10 N6 O2'
_chemical_formula_weight         1421.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-08 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.006(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0115(5)
_cell_length_b                   33.2320(16)
_cell_length_c                   11.5588(6)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.95
_cell_measurement_theta_min      3.55
_cell_volume                     3816.9(3)
_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)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24823
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.877
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1000P)^2^+0.4405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3572
_reflns_number_total             7201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03864b2.cif
_cod_data_source_block           A_a
_cod_depositor_comments
'Adding full bibliography for 1575540--1575543.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575540
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91841