The anion-π<sup>+</sup> interaction strategy enhances the PDT antibacterial performance of AIE-active photosensitizers.
Zhang, Ying; Sha, Renmanduhu; Gong, Jianye; Liu, Lingxiu; Feng, Lina; Zhang, Weijing; Jiang, Guoyu; Wang, Jianguo; Chemical communications (Cambridge, England) 62 (2026) 5326–5330; doi:10.1039/d5cc07430d

data_7135350
_publ_section_title
;
 The anion-&#x3c0;<sup>+</sup> interaction strategy enhances the PDT
 antibacterial performance of AIE-active photosensitizers.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5326
_journal_page_last               5330
_journal_paper_doi               10.1039/d5cc07430d
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C H Cl3, C48 H34 N4'
_chemical_formula_sum            'C49 H35 Cl3 N4'
_chemical_formula_weight         786.16
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2qqr5d
_audit_creation_date             2026-01-20
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2026-02-04 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                85.184(2)
_cell_angle_beta                 80.187(2)
_cell_angle_gamma                68.756(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2442(2)
_cell_length_b                   10.4061(3)
_cell_length_c                   19.7416(5)
_cell_measurement_reflns_used    10658
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.8990
_cell_measurement_theta_min      4.5530
_cell_volume                     1932.23(9)
_computing_cell_refinement       'CrysAlisPro 1.171.44.126a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.126a 64-bit (release 23-10-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.126a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     52.00  82.00   0.50    0.40    --  107.57 -95.00-180.00   60
  2  \w     68.00  93.00   0.50    0.40    --  107.57-122.00 -76.00   50
  3  \w     57.00  90.00   0.50    0.40    --  107.57 -95.00 -60.00   66
  4  \w     35.00  92.00   0.50    0.40    --  107.57 -95.00-150.00  114
  5  \w     43.00  91.00   0.50    0.40    --  107.57 -95.00   0.00   96
  6  \w     51.00  92.00   0.50    0.40    --  107.57 -95.00  90.00   82
  7  \w    -34.00  20.00   0.50    0.10    --   42.99 -38.00 150.00  108
  8  \w     27.00  53.00   0.50    0.10    --   42.99-122.00 -76.00   52
  9  \w     24.00  54.00   0.50    0.10    --   42.99-126.00-150.00   60
 10  \w     58.00  91.00   0.50    0.10    --   42.99-126.00-150.00   66
 11  \w     46.00  74.00   0.50    0.10    --   42.99 -99.00-120.00   56
 12  \w      9.00  42.00   0.50    0.10    --   42.99 -99.00-120.00   66
 13  \w     98.00 159.00   0.50    0.40    --  107.57 122.00   5.00  122
 14  \w    144.00 173.00   0.50    0.40    --  107.57  77.00 150.00   58
 15  \w    112.00 138.00   0.50    0.40    --  107.57  77.00 150.00   52
 16  \w     95.00 169.00   0.50    0.40    --  107.57  30.00 -60.00  148
 17  \w     95.00 130.00   0.50    0.40    --  107.57  15.00 -60.00   70
 18  \w     93.00 138.00   0.50    0.40    --  107.57  15.00-150.00   90
 19  \w    -13.00  32.00   0.50    0.10    --  -42.99  38.00-180.00   90
 20  \w    -11.00  28.00   0.50    0.10    --  -42.99  38.00 -30.00   78
 21  \w    -15.00  34.00   0.50    0.10    --  -42.99  38.00 -60.00   98
 22  \w      2.00  29.00   0.50    0.10    --  -42.99  38.00-120.00   54
 23  \w    -11.00  31.00   0.50    0.10    --  -42.99  38.00 -90.00   84
 24  \w    -14.00  24.00   0.50    0.10    --  -42.99  38.00  60.00   76
 25  \w    -92.00 -67.00   0.50    0.40    -- -103.00 100.00 -34.12   50
 26  \w    -57.00 -30.00   0.50    0.40    -- -103.00 126.00 -60.00   54
 27  \w    -67.00 -37.00   0.50    0.40    -- -103.00 126.00-180.00   60
 28  \w   -101.00 -75.00   0.50    0.40    -- -103.00 126.00-180.00   52
 29  \w    -89.00 -15.00   0.50    0.10    --  -42.99 122.00   5.00  148
 30  \w    -97.00 -64.00   0.50    0.40    -- -103.00 115.00 -86.16   66
 31  \w    -99.00 -73.00   0.50    0.40    -- -103.00 122.00   5.00   52
 32  \w    -93.00 -68.00   0.50    0.40    -- -103.00 102.00  24.07   50
 33  \w    -98.00 -50.00   0.50    0.40    -- -103.00 119.00  21.62   96
 34  \w    -97.00 -45.00   0.50    0.40    -- -103.00 114.00  86.61  104
 35  \w   -100.00 -29.00   0.50    0.40    -- -103.00 126.00 120.00  142
 36  \w    -97.00 -72.00   0.50    0.40    -- -103.00 115.00 125.52   50
 37  \w    -92.00 -30.00   0.50    0.40    -- -103.00 101.00 -89.64  124
 38  \w    -63.00 -31.00   0.50    0.40    -- -103.00  77.00 -30.00   64
 39  \w    -69.00 -43.00   0.50    0.40    -- -103.00  77.00-150.00   52
 40  \w    -56.00 -30.00   0.50    0.40    -- -103.00  77.00  30.00   52
 41  \w    -67.00 -31.00   0.50    0.40    -- -103.00  77.00  90.00   72
 42  \w    -65.00 -35.00   0.50    0.40    -- -103.00  77.00 150.00   60
 43  \w   -133.00 -97.00   0.50    0.40    -- -103.00 -15.00  60.00   72
 44  \w   -129.00 -97.00   0.50    0.40    -- -103.00 -15.00  90.00   64
 45  \w   -163.00-101.00   0.50    0.40    -- -103.00 -45.00  60.00  124
 46  \w   -131.00 -98.00   0.50    0.40    -- -103.00 -15.00 -30.00   66
 47  \w   -114.00 -89.00   0.50    0.40    -- -103.00 -30.00-150.00   50
 48  \w   -144.00 -92.00   0.50    0.40    -- -103.00-122.00 -76.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0011468000
_diffrn_orient_matrix_UB_12      -0.0751883000
_diffrn_orient_matrix_UB_13      -0.0641981000
_diffrn_orient_matrix_UB_21      -0.0101015000
_diffrn_orient_matrix_UB_22      -0.1246687000
_diffrn_orient_matrix_UB_23      0.0455921000
_diffrn_orient_matrix_UB_31      -0.1628963000
_diffrn_orient_matrix_UB_32      0.0636274000
_diffrn_orient_matrix_UB_33      0.0086857000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18697
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.547
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.126a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.055
_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     505
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0658P)^2^+0.8377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6034
_reflns_number_total             6937
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5cc07430d2.cif
_cod_data_source_block           0566
_cod_depositor_comments
'Adding full bibliography for 7135350--7135352.cif.'
_cod_database_code               7135350
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N B S Cl'
_shelx_estimated_absorpt_t_max   0.808
_shelx_estimated_absorpt_t_min   0.694
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name 0566.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C49(H49)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23),
  C25(H25), C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.422