Near-infrared AIEgens with high singlet-oxygen yields for mitochondria-specific imaging and antitumor photodynamic therapy
Zhang, Shasha; Yang, Wenfang; Lu, Xiao; Zhang, Xinyi; Pan, Zhichao; Qu, Da-Hui; Mei, Dong; Mei, Ju; Tian, He; Chemical Science 14 (2023) 7076–7085; doi:10.1039/D3SC00588G

data_1569309
_publ_section_title
;
 Near-infrared AIEgens with high singlet-oxygen yields for
 mitochondria-specific imaging and antitumor photodynamic therapy
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              7076
_journal_page_last               7085
_journal_paper_doi               10.1039/D3SC00588G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C38.5 H37 F6 N6.5 O P'
_chemical_formula_weight         751.71
_chemical_name_systematic        TPAPF6
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_method           SHELXL-2018/3
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                83.878(14)
_cell_angle_beta                 87.451(14)
_cell_angle_gamma                75.021(14)
_cell_formula_units_Z            4
_cell_length_a                   13.844(3)
_cell_length_b                   14.078(3)
_cell_length_c                   20.216(5)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.44
_cell_measurement_theta_min      3.27
_cell_volume                     3783.8(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0584
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80997
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        65.073
_diffrn_reflns_theta_max         65.073
_diffrn_reflns_theta_min         2.198
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       plate
_exptl_crystal_F_000             1562
_exptl_crystal_preparation       'Luminescent,Photo-sensitizing properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6327
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         12711
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1616P)^2^+4.0382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2792
_refine_ls_wR_factor_ref         0.3054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8575
_reflns_number_total             12711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00588g2.cif
_cod_data_source_block           ZSS_TPAPF6_0m_a
_cod_original_cell_volume        3783.7(16)
_cod_original_formula_sum        'C38.50 H37 F6 N6.50 O P'
_cod_database_code               1569309
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              9826
_shelx_hkl_checksum              54242