One-for-All Phototheranostic Agent Based on Aggregation-Induced Emission Characteristics for Multimodal Imaging-Guided Synergistic Photodynamic/Photothermal Cancer Therapy
Liu, Luqi; Wang, Xian; Wang, Li-Juan; Guo, Lianqin; Li, Yanbin; Bai, Bing; Fu, Fan; Lu, Hongguang; Zhao, Xiaowei; ACS Applied Materials & Interfaces  (2021) –; doi:10.1021/acsami.1c02260

data_4518628
_publ_section_title
;
 One-for-All Phototheranostic Agent Based on Aggregation-Induced Emission
 Characteristics for Multimodal Imaging-Guided Synergistic
 Photodynamic/Photothermal Cancer Therapy
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.1c02260
_journal_year                    2021
_chemical_formula_moiety         'C28 H17 N4 O S'
_chemical_formula_sum            'C28 H17 N4 O S'
_chemical_formula_weight         457.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9999(5)
_cell_length_b                   20.5062(7)
_cell_length_c                   10.5520(5)
_cell_measurement_reflns_used    7391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.0610
_cell_measurement_theta_min      2.9340
_cell_volume                     4760.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_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     35.00  67.00   0.50    0.50    --   40.90 -82.00 120.00   64
  2  \w     42.00  68.00   0.50    0.50    --   40.90 -82.00 -60.00   52
  3  \w    -49.00  73.00   0.50    0.50    --   40.90 -54.00-150.00  244
  4  \w    -47.00 -20.00   0.50    0.50    --   40.90 -77.00   0.00   54
  5  \w     25.00  51.00   0.50    0.50    --   40.90  77.00-180.00   52
  6  \w    -42.00  26.00   0.50    0.50    --   40.90 -82.00 120.00  136
  7  \w     32.00  67.00   0.50    0.50    --   40.90 -82.00-180.00   70
  8  \w     65.00 129.00   0.50    0.50    --   40.90  82.00 120.00  128
  9  \w    -41.00 -16.00   0.50    0.50    --   40.90 -82.00  90.00   50
 10  \w     33.00  67.00   0.50    0.50    --   40.90 -82.00 -30.00   68
 11  \w     55.00 108.00   0.50    0.50    --   40.90  77.00-180.00  106
 12  \w     51.00 122.00   0.50    0.50    --   40.90  82.00  30.00  142
 13  \w     23.00  68.00   0.50    0.50    --   40.90 -82.00  30.00   90
 14  \w    -49.00  18.00   0.50    0.50    --   40.90 -82.00  30.00  134
 15  \w     15.00  67.00   0.50    0.50    --   40.90 -79.00-125.19  104
 16  \w    -35.00  -9.00   0.50    0.50    --   40.90 -79.00-125.19   52
 17  \w    -36.00   6.00   0.50    0.50    --   40.90 -82.00 -30.00   84
 18  \w     15.00  60.00   0.50    0.50    --   40.90 -77.00   0.00   90
 19  \w     17.00  43.00   0.50    0.50    --   40.90  82.00 120.00   52
 20  \w      7.00  63.00   0.50    0.50    --   40.90 -82.00  90.00  112
 21  \w     26.00  51.00   0.50    0.50    --   40.90 -77.00 -60.00   50
 22  \w    -47.00   6.00   0.50    0.50    --   40.90 -77.00 -60.00  106
 23  \w     22.00  48.00   0.50    0.50    --   40.90  82.00  30.00   52
 24  \w    -47.00  62.00   0.50    0.50    --   40.90 -77.00 150.00  218
 25  \w    -49.00 -24.00   0.50    0.50    --   40.90 -82.00 -60.00   50
 26  \w     12.00  37.00   0.50    0.50    --   40.90 -82.00 -60.00   50
 27  \w     11.00 120.00   0.50    0.50    --   93.40 -82.00-180.00  218
 28  \w     11.00  94.00   0.50    0.50    --   93.40 -82.00 150.00  166
 29  \w     10.00  95.00   0.50    0.50    --   93.40 -82.00  30.00  170
 30  \w      6.00 127.00   0.50    0.50    --   93.40 -42.00-120.00  242
 31  \w     42.00  96.00   0.50    0.50    --   93.40 -82.00   0.00  108
 32  \w     70.00  96.00   0.50    0.50    --   93.40 -82.00 120.00   52
 33  \w      7.00 103.00   0.50    0.50    --   93.40 -59.00-180.00  192
 34  \w     11.00  92.00   0.50    0.50    --   93.40 -82.00 -60.00  162
 35  \w    141.00 178.00   0.50    0.50    --   93.40  33.00 120.00   74
 36  \w     95.00 124.00   0.50    0.50    --   93.40  33.00 120.00   58
 37  \w    100.00 133.00   0.50    0.50    --   93.40 -33.00-180.00   66
 38  \w      4.00  75.00   0.50    0.50    --   93.40 -33.00-180.00  142
 39  \w      4.00 175.00   0.50    0.50    --   93.40   0.00 150.00  342
 40  \w     53.00 104.00   0.50    0.50    --   93.40 -82.00 -90.00  102
 41  \w     31.00  97.00   0.50    0.50    --   93.40 -82.00 -30.00  132
 42  \w     68.00  93.00   0.50    0.50    --   93.40 -82.00  90.00   50
 43  \w      8.00  34.00   0.50    0.50    --   93.40 -82.00 -90.00   52
 44  \w      5.00 115.00   0.50    0.50    --   93.40 -33.00  30.00  220
 45  \w     74.00 100.00   0.50    0.50    --   93.40 -82.00-150.00   52
 46  \w    101.00 129.00   0.50    0.50    --   93.40  82.00 -30.00   56
 47  \w     66.00  92.00   0.50    0.50    --   93.40 -82.00  60.00   52
 48  \w     37.00  95.00   0.50    0.50    --   93.40 -82.00-120.00  116
 49  \w      4.00 112.00   0.50    0.50    --   93.40 -59.00  30.00  216
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096604000
_diffrn_orient_matrix_UB_12      -0.0372189000
_diffrn_orient_matrix_UB_13      0.1250576000
_diffrn_orient_matrix_UB_21      0.0020523000
_diffrn_orient_matrix_UB_22      0.0648685000
_diffrn_orient_matrix_UB_23      0.0735128000
_diffrn_orient_matrix_UB_31      -0.0693906000
_diffrn_orient_matrix_UB_32      0.0071051000
_diffrn_orient_matrix_UB_33      -0.0153081000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46050
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.624
_diffrn_reflns_theta_max         67.624
_diffrn_reflns_theta_min         2.946
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1352P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2866
_reflns_number_total             4266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c02260_si_002.cif
_cod_data_source_block           exp_126
_cod_database_code               4518628
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.932
_diffrn_oxdiff_digest_frames
;
015eae64521b50b3b196ca47b18075c18400029a528
;
_diffrn_oxdiff_digest_hkl
;
01a9e78ba430647920752cba5d9d32dd2c85c0
;
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K),
 C00L(H00L), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_shelx_res_checksum              99636
_shelx_hkl_checksum              26985
_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 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.709