A photostable AIE fluorogen for lysosome-targetable imaging of living cells
Lou, Xiaoding; Zhang, Mengshi; Zhao, Zujin; Min, Xuehong; Hakeem, Abdul; Huang, Fujian; Gao, Pengcheng; Xia, Fan; Tang, Ben Zhong; Journal of Materials Chemistry B 4 (2016) 5412–; doi:10.1039/C6TB01293K

data_7236434
_publ_section_title
;
 A photostable AIE fluorogen for lysosome-targetable imaging of living
 cells
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              5412
_journal_paper_doi               10.1039/C6TB01293K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C40 H33 N O3'
_chemical_formula_sum            'C40 H33 N O3'
_chemical_formula_weight         575.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-24
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2015-09-28 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                88.737(4)
_cell_angle_beta                 75.181(4)
_cell_angle_gamma                63.066(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8545(4)
_cell_length_b                   10.7534(5)
_cell_length_c                   17.1587(8)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    173.0(3)
_cell_measurement_theta_max      71.6490
_cell_measurement_theta_min      5.0880
_cell_volume                     1557.83(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.0(3)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.9820
_diffrn_measured_fraction_theta_max 0.9802
_diffrn_measurement_details
;
  1 omega   40.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 30

  2 omega  -20.00   22.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 42

  3 omega   33.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 36

  4 omega   35.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 32

  5 omega -102.00  -33.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000  120.0000 69

  6 omega  -17.00   64.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000 -180.0000 81

  7 omega   69.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000  150.0000 55

  8 omega   73.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 41

  9 omega  -86.00    3.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   64.0000   90.0000 89

 10 omega  -60.00    5.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   38.0000    0.0000 65

 11 omega   39.00   66.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -60.0000 27

 12 omega   88.00  147.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 59

 13 omega   42.00   71.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 29

 14 omega   37.00   62.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 25

 15 omega   93.00  178.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000 -180.0000 85

 16 omega   91.00  175.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000 -120.0000 84

 17 omega   47.00   82.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 35

 18 omega   37.00   72.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 35

 19 omega   41.00   79.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 38

 20 omega   39.00   69.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 30

 21 omega   39.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 31

 22 omega   40.00   68.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  150.0000 28

 23 omega   40.00   69.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 29

 24 omega   43.00  142.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000  -45.2445 99

 25 omega   40.00  149.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000   94.6906 109
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0564857000
_diffrn_orient_matrix_UB_12      0.1220590000
_diffrn_orient_matrix_UB_13      0.0653394000
_diffrn_orient_matrix_UB_21      0.0951872000
_diffrn_orient_matrix_UB_22      -0.1037772000
_diffrn_orient_matrix_UB_23      0.0524213000
_diffrn_orient_matrix_UB_31      0.1450101000
_diffrn_orient_matrix_UB_32      0.0215422000
_diffrn_orient_matrix_UB_33      -0.0413688000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8912
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         4.64
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.1628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                4907
_reflns_number_total             5393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6tb01293k2.cif
_cod_data_source_block           lou2cult
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1557.83(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7236434
_reflns_odcompleteness_completeness 98.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13