Specific Detection of d-Glucose by a Tetraphenylethene-Based Fluorescent Sensor
Yi Liu; Chunmei Deng; Li Tang; Anjun Qin; Rongrong Hu; Jing Zhi Sun; Ben Zhong Tang; Journal of the American Chemical Society 133 (2011) 660–663; doi:10.1021/ja107086y

data_4105530
_publ_section_title
;
 Specific Detection of d-Glucose by a Tetraphenylethene-Based Fluorescent
 Sensor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              660
_journal_page_last               663
_journal_paper_doi               10.1021/ja107086y
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C38 H42 B2 O4'
_chemical_formula_sum            'C38 H42 B2 O4'
_chemical_formula_weight         584.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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             2010-11-16
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled 2010.10.26 svn.r1482, GUI svn.r3310)
;
_cell_angle_alpha                106.687(6)
_cell_angle_beta                 97.085(5)
_cell_angle_gamma                108.966(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0642(7)
_cell_length_b                   11.6068(8)
_cell_length_c                   15.0911(9)
_cell_measurement_reflns_used    4467
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.4887
_cell_measurement_theta_min      3.1459
_cell_volume                     1704.7(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
  1 omega   86.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 90

  2 omega   40.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 32

  3 omega -138.00  -67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  179.0000 -180.0000 71

  4 omega  -23.00   30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 53

  5 omega  -68.00  -31.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 37

  6 omega   82.00  125.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   83.0000   74.0000 43

  7 omega   78.00  126.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 48

  8 omega   30.00  117.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000   90.0000 87

  9 omega   77.00  122.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000    0.0000 45

 10 omega  -17.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  120.0000 88

 11 omega -138.00  -69.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  179.0000    0.0000 69

 12 omega   40.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 25

 13 omega   38.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 34

 14 omega   38.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 33

 15 omega  124.00  149.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000 -100.0000 25

 16 omega   41.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   90.0000 42

 17 omega   37.00   64.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 27

 18 omega   52.00   79.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -90.0000 27

 19 omega   91.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000  -65.0000 57

 20 omega   43.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -60.0000 39

 21 omega   38.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 34

 22 omega   40.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 28

 23 omega   44.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000  -65.0000 26

 24 omega   42.00  114.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000 -100.0000 72

 25 omega   93.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000 -180.0000 84

 26 omega   44.00  148.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   98.0000 104

 27 omega  -30.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 100

 28 omega -127.00  -52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -38.0000 -120.0000 75
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0009159000
_diffrn_orient_matrix_UB_12      0.0989752000
_diffrn_orient_matrix_UB_13      0.0929574000
_diffrn_orient_matrix_UB_21      -0.0945528000
_diffrn_orient_matrix_UB_22      -0.1113144000
_diffrn_orient_matrix_UB_23      0.0238009000
_diffrn_orient_matrix_UB_31      0.1185390000
_diffrn_orient_matrix_UB_32      -0.0153946000
_diffrn_orient_matrix_UB_33      0.0532838000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11012
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+0.4863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                4702
_reflns_number_total             6007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107086y_si_002.cif
_cod_data_source_block           xie9a
_cod_original_cell_volume        1704.65(19)
_cod_database_code               4105530
_reflns_odcompleteness_completeness 59.58
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     68.13