Efficient photosensitizers with aggregation-induced emission characteristics for lysosome- and Gram-positive bacteria-targeted photodynamic therapy.
Zhuang, Jiabao; Yang, Hanxiao; Li, Yue; Wang, Bing; Li, Nan; Zhao, Na; Chemical communications (Cambridge, England) 56 (2020) 2630–2633; doi:10.1039/d0cc00394h

data_7125879
_publ_section_title
;
 Efficient photosensitizers with aggregation-induced emission
 characteristics for lysosome- and Gram-positive bacteria-targeted
 photodynamic therapy.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2630
_journal_page_last               2633
_journal_paper_doi               10.1039/d0cc00394h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C21 H22 N3 O2'
_chemical_formula_sum            'C21 H22 N3 O2'
_chemical_formula_weight         348.41
_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
_audit_creation_date             2019-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-15 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                112.503(4)
_cell_angle_beta                 95.468(4)
_cell_angle_gamma                100.753(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5347(3)
_cell_length_b                   11.4519(5)
_cell_length_c                   14.2937(6)
_cell_measurement_reflns_used    6391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3480
_cell_measurement_theta_min      4.2230
_cell_volume                     954.35(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0356
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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     11.00 105.00   1.00    3.48    --   37.78  77.00  60.00   94
  2  \w    -30.00  65.00   1.00    3.48    --   37.78 -77.00 -60.00   95
  3  \w     -4.00  77.00   1.00    3.48    --   37.78 -99.00-120.00   81
  4  \w     -4.00  77.00   1.00    3.48    --   37.78 -99.00-180.00   81
  5  \w    -31.00  57.00   1.00    3.48    --   37.78 -37.00-180.00   88
  6  \w     19.00 107.00   1.00    3.48    --   37.78  37.00   0.00   88
  7  \w     21.00 105.00   1.00    3.48    --   37.78  57.00 120.00   84
  8  \w     39.00 123.00   1.00   13.90    --  108.00-127.00 -64.00   84
  9  \w     87.00 178.00   1.00   13.90    --  108.00  30.00 -60.00   91
 10  \w    100.00 178.00   1.00   13.90    --  108.00 111.00  90.00   78
 11  \w     40.00 135.00   1.00   13.90    --  108.00 -77.00 120.00   95
 12  \w     38.00 116.00   1.00   13.90    --  108.00-111.00  90.00   78
 13  \w    100.00 178.00   1.00   13.90    --  108.00 111.00  60.00   78
 14  \w     38.00 129.00   1.00   13.90    --  108.00 -30.00  30.00   91
 15  \w     40.00 125.00   1.00   13.90    --  108.00 -45.00 120.00   85
 16  \w     40.00 125.00   1.00   13.90    --  108.00 -45.00 -90.00   85
 17  \w     41.00 126.00   1.00   13.90    --  108.00 -61.00   0.00   85
 18  \w     39.00 109.00   1.00   13.90    --  108.00 -94.00 -30.00   70
 19  \w     39.00 177.00   1.00   13.90    --  108.00   0.00  60.00  138
 20  \w     21.00 105.00   1.00    3.48    --   37.78  57.00-180.00   84
 21  \w     21.00 105.00   1.00    3.48    --   37.78  57.00-120.00   84
 22  \w     11.00 105.00   1.00    3.48    --   37.78  77.00 -90.00   94
 23  \w    -31.00  57.00   1.00    3.48    --   37.78 -37.00 -60.00   88
 24  \w     11.00 105.00   1.00    3.48    --   37.78  77.00 -30.00   94
 25  \w    -29.00  55.00   1.00    3.48    --   37.78 -57.00  30.00   84
 26  \w     70.00 178.00   1.00   13.90    --  108.00  15.00-150.00  108
 27  \w     87.00 178.00   1.00   13.90    --  108.00  30.00 150.00   91
 28  \w     91.00 176.00   1.00   13.90    --  108.00  45.00-150.00   85
 29  \w     81.00 176.00   1.00   13.90    --  108.00  77.00  30.00   95
 30  \w     87.00 178.00   1.00   13.90    --  108.00  30.00   0.00   91
 31  \w     91.00 176.00   1.00   13.90    --  108.00  45.00-120.00   85
 32  \w     87.00 178.00   1.00   13.90    --  108.00  30.00 -30.00   91
 33  \w     87.00 178.00   1.00   13.90    --  108.00  30.00  30.00   91
 34  \w     81.00 176.00   1.00   13.90    --  108.00  77.00  60.00   95
 35  \w     81.00 176.00   1.00   13.90    --  108.00  77.00-120.00   95
 36  \w     81.00 176.00   1.00   13.90    --  108.00  77.00 150.00   95
 37  \w     87.00 178.00   1.00   13.90    --  108.00  30.00 120.00   91
 38  \w     11.00 105.00   1.00    3.48    --   37.78  77.00-180.00   94
 39  \w     11.00 105.00   1.00    3.48    --   37.78  77.00 120.00   94
 40  \w     11.00 105.00   1.00    3.48    --   37.78  77.00-120.00   94
 41  \w     21.00 105.00   1.00    3.48    --   37.78  57.00 -30.00   84
 42  \w     11.00 105.00   1.00    3.48    --   37.78  77.00   0.00   94
 43  \w    -29.00  55.00   1.00    3.48    --   37.78 -57.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151416000
_diffrn_orient_matrix_UB_12      0.1092043000
_diffrn_orient_matrix_UB_13      0.1069849000
_diffrn_orient_matrix_UB_21      -0.0356726000
_diffrn_orient_matrix_UB_22      0.0931872000
_diffrn_orient_matrix_UB_23      -0.0507735000
_diffrn_orient_matrix_UB_31      -0.2410212000
_diffrn_orient_matrix_UB_32      -0.0438034000
_diffrn_orient_matrix_UB_33      -0.0078424000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.910
_diffrn_reflns_theta_min         4.259
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0791P)^2^+0.1681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3116
_reflns_number_total             3689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00394h2.cif
_cod_data_source_block           exp_15203
_cod_depositor_comments          'Adding full bibliography for 7125879.cif.'
_cod_database_code               7125879
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C14(H14)
;
_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 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.669