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_7135351
_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         '0.921(Br), C49 H38 N4, 2[C4H8O2]'
_chemical_formula_sum            'C57 H54 Br0.92 N4 O4'
_chemical_formula_weight         932.520
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2l3wqb
_audit_creation_date             2026-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-04 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.655(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1429(11)
_cell_length_b                   10.8615(5)
_cell_length_c                   22.1765(14)
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.7460
_cell_measurement_theta_min      4.0530
_cell_volume                     4569.1(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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     57.00 104.00   1.00    2.00    --   40.73  37.00 -90.00   47
  2  \w     78.00 166.00   1.00    4.00    --  106.95  61.00-120.00   88
  3  \w     99.00 142.00   1.00    4.00    --  106.95 125.00-180.00   43
  4  \w     37.00 144.00   1.00    4.00    --  106.95   0.00-120.00  107
  5  \w     46.00 109.00   1.00    4.00    --  106.95-125.00 -90.00   63
  6  \w     34.00 125.00   1.00    4.00    --  106.95 -45.00  90.00   91
  7  \w     32.00 115.00   1.00    4.00    --  106.95 -77.00  90.00   83
  8  \w      5.00  32.00   1.00    2.00    --   40.73 -99.00  30.00   27
  9  \w   -106.00 -14.00   1.00    2.00    --  -40.73 -57.00 120.00   92
 10  \w    -96.00  -2.00   1.00    2.00    --  -40.73 125.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0154850000
_diffrn_orient_matrix_UB_12      -0.1337916000
_diffrn_orient_matrix_UB_13      -0.0141877000
_diffrn_orient_matrix_UB_21      0.0779535000
_diffrn_orient_matrix_UB_22      0.0171415000
_diffrn_orient_matrix_UB_23      0.0412643000
_diffrn_orient_matrix_UB_31      -0.0165142000
_diffrn_orient_matrix_UB_32      -0.0436986000
_diffrn_orient_matrix_UB_33      0.0595422000
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17762
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18727
_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            'light colourless'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0837
_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^)+(0.1371P)^2^+2.3621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5457
_reflns_number_total             8062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc07430d2.cif
_cod_data_source_block           nn0427
_cod_depositor_comments
'Adding full bibliography for 7135350--7135352.cif.'
_cod_database_code               7135351
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N2, C1A}
{N3, C1B}
{C25, N25}
{C22, N22}
3. Restrained distances
 C23-C22 \\sim N22-C23A \\sim C25-C24 \\sim C49B-C1B \\sim C49A-C1A \\sim N2-C49
 with sigma of 0.01
 C24-C23 \\sim C49B-C49A
 with sigma of 0.01
4. Restrained planarity
 C22, C23, C24, C25, C26, C27
 with sigma of 0.01
 C22, C23, C24, C25, C26, C27, N2, C49
 with sigma of 0.02
 C49B, C49A, C1A, C1B, N25, N22, C23A
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C23A)
Uanis(C49A) = Uanis(C49)
Uanis(C22) = Uanis(N22)
Uanis(N2) = Uanis(C1A)
Uanis(N3) = Uanis(C1B)
Uanis(C25) = Uanis(N25)
Uanis(Br2) = Uanis(Br1)
6. Rigid body (RIGU) restrains
 N2, N3, C22, C23, C24, C25, C26, C27, C49, C49B, C49A, C1A, C1B, N25, N22, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C49B)=Sof(H49d)=Sof(C49A)=Sof(H49e)=Sof(C1A)=Sof(C1B)=Sof(N25)=Sof(H25)=
 Sof(N22)=Sof(C23A)=Sof(H23a)=Sof(H23b)=Sof(H23c)=1-FVAR(1)
 Sof(N2)=Sof(N3)=Sof(H3)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(C49)=Sof(H49a)=Sof(H49b)=Sof(H49c)=FVAR(1)
 Sof(Br2)=0.5*(1-FVAR(3))
 Sof(Br1)=FVAR(2)
8.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3a), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21),
  C23(H23), C24(H24), C28(H28), C30(H29), 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), C49B(H49d), C49A(H49e), N25(H25)
8.b Idealised Me refined as rotating group:
 C49(H49a,H49b,H49c), C23A(H23a,H23b,H23c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              31947
_shelx_hkl_checksum              71845
_shelx_fab_checksum              77371
_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 4.344
_oxdiff_exptl_absorpt_empirical_full_min 0.449