In vivo monitoring of tissue regeneration using a ratiometric lysosomal AIE probe
Shi, Xiujuan; Yan, Neng; Niu, Guangle; Sung, Simon H. P.; Liu, Zhiyang; Liu, Junkai; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Wang, Wen-Xiong; Sung, Herman H.-Y.; Williams, Ian D.; Tang, Ben Zhong; Chemical Science 11 (2020) 3152–3163; doi:10.1039/C9SC06226B

data_1557283
_publ_section_title
;
 In vivo monitoring of tissue regeneration using a ratiometric lysosomal
 AIE probe
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              3152
_journal_page_last               3163
_journal_paper_doi               10.1039/C9SC06226B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C25 H24 N4, 3(H2 O)'
_chemical_formula_sum            'C25 H30 N4 O3'
_chemical_formula_weight         434.53
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2019-07-04 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.931(5)
_cell_angle_beta                 90.774(5)
_cell_angle_gamma                105.499(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6601(4)
_cell_length_b                   7.4588(4)
_cell_length_c                   23.5097(15)
_cell_measurement_reflns_used    2286
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1440
_cell_measurement_theta_min      3.7660
_cell_volume                     1120.43(12)
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_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    106.00 178.00   1.00    2.00    --  107.97  45.00 150.00   72
  2  \w    -67.00  22.00   1.00    1.00    --  -40.57  37.00 150.00   89
  3  \w   -116.00 -16.00   1.00    1.00    --  -40.57 -37.00 -30.00  100
  4  \w    -96.00  -2.00   1.00    1.00    --  -40.57 125.00-150.00   94
  5  \w    101.00 148.00   1.00    2.00    --  107.97 120.00  90.00   47
  6  \w     78.00 176.00   1.00    2.00    --  107.97  61.00 -90.00   98
  7  \w     79.00 176.00   1.00    2.00    --  107.97  61.00-150.00   97
  8  \w     53.00 103.00   1.00    2.00    --  107.97 -94.00 -60.00   50
  9  \w     36.00 109.00   1.00    2.00    --  107.97 -94.00  30.00   73
 10  \w     39.00 121.00   1.00    2.00    --  107.97-125.00 -90.00   82
 11  \w     34.00 130.00   1.00    2.00    --  107.97 -61.00  60.00   96
 12  \w     24.00  50.00   1.00    2.00    --  107.97 -94.00 -60.00   26
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1140491000
_diffrn_orient_matrix_UB_12      -0.1644098000
_diffrn_orient_matrix_UB_13      -0.0430549000
_diffrn_orient_matrix_UB_21      0.1167193000
_diffrn_orient_matrix_UB_22      0.1017090000
_diffrn_orient_matrix_UB_23      -0.0491249000
_diffrn_orient_matrix_UB_31      0.1762751000
_diffrn_orient_matrix_UB_32      -0.0946889000
_diffrn_orient_matrix_UB_33      0.0080793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5951
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.473
_diffrn_reflns_theta_min         3.777
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88430
_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_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3173
_reflns_number_total             3945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06226b2.cif
_cod_data_source_block           juan1cult
_cod_depositor_comments
;Adding full bibliography for 1557283.cif.

 Adding full bibliography for 1557283.cif.
;
_cod_original_cell_volume        1120.42(12)
_cod_database_code               1557283
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.922
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_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,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C22(H22), C23(H23), C25(H25),
 C26(H26), C31(H31), C32(H32), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_shelx_res_checksum              54222
_olex2_date_sample_data_collection 2017-08-10
_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 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.838