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_7135352
_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         '2(Br), C H4 O, C50 H38 N4, 3[CH4O]'
_chemical_formula_sum            'C54 H54 Br2 N4 O4'
_chemical_formula_weight         982.83
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-11-30
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-12-29 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.538(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0375(6)
_cell_length_b                   8.4725(5)
_cell_length_c                   48.750(4)
_cell_measurement_reflns_used    4908
_cell_measurement_temperature    219.98(10)
_cell_measurement_theta_max      73.4040
_cell_measurement_theta_min      3.5950
_cell_volume                     4558.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      219.98(10)
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_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    -67.00  32.00   1.00    1.07    --  -41.11  57.00   0.00   99
  2  \w    -60.00  -9.00   1.00    1.07    --  -41.11 -77.00 150.00   51
  3  \w   -115.00 -85.00   1.00    1.07    --  -41.11 -77.00 150.00   30
  4  \w     29.00  91.00   1.00    2.00    --  106.95 -95.00  30.00   62
  5  \w     59.00 116.00   1.00    2.00    --  106.95-125.00 -60.00   57
  6  \w     56.00 135.00   1.00    2.00    --  106.95 -30.00 150.00   79
  7  \w     95.00 174.00   1.00    2.00    --  106.95  30.00 150.00   79
  8  \w   -115.00 -89.00   1.00    1.07    --  -41.23 -38.00 -60.00   26
  9  \w    -59.00 -33.00   1.00    1.07    --  -41.23 -38.00 -60.00   26
 10  \w     94.00 120.00   1.00    2.00    --  106.95-125.00-180.00   26
 11  \w    150.00 176.00   1.00    2.00    --  106.95  61.00  60.00   26
 12  \w   -104.00 -21.00   1.00    1.07    --  -41.23 -57.00  30.00   83
 13  \w     73.00  99.00   1.00    1.07    --   41.23  38.00 -90.00   26
 14  \w     47.00  98.00   1.00    2.00    --  106.95 -95.00 -60.00   51
 15  \w    131.00 168.00   1.00    2.00    --  106.95  45.00-180.00   37
 16  \w     46.00  87.00   1.00    2.00    --  106.95 -45.00 -90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            20195
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.654
_diffrn_reflns_theta_min         3.627
_exptl_absorpt_coefficient_mu    2.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0506P)^2^+8.3540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6475
_reflns_number_total             8940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc07430d2.cif
_cod_data_source_block           c50br2
_cod_depositor_comments
'Adding full bibliography for 7135350--7135352.cif.'
_cod_original_cell_volume        4558.6(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7135352
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.706
_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.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
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), C21(H21), C26(H26),
  C27(H27), C28(H28), C30(H30), C34(H34), C35(H35), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;