A novel fluorophore based on the coupling of AIE and ESIPT mechanisms and its application in biothiol imaging
Chen, Qing; Jia, Chunman; Zhang, Yinfeng; Du, Wei; Wang, Yile; Huang, Yan; Yang, Qiuyun; Zhang, Qi; Journal of Materials Chemistry B 5 (2017) 7736–; doi:10.1039/C7TB02076G

data_7236696
_publ_section_title
;
 A novel fluorophore based on the coupling of AIE and ESIPT mechanisms and
 its application in biothiol imaging
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              7736
_journal_paper_doi               10.1039/C7TB02076G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C33 H23 N O S'
_chemical_formula_sum            'C33 H23 N O S'
_chemical_formula_weight         481.58
_chemical_name_systematic        TPE-HBT
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-05-19
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:32:32, GUI svn.r4372)
;
_audit_update_record
;
2017-06-13 deposited with the CCDC.
2017-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.949(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4121(18)
_cell_length_b                   9.7801(12)
_cell_length_c                   20.066(3)
_cell_measurement_reflns_used    2554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0540
_cell_measurement_theta_min      2.6250
_cell_volume                     2489.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.8516
_diffrn_measurement_details
;
  1 omega  -65.00  -39.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6122  178.0000   90.0000 26

  2 omega  -89.00   10.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.1747  -77.0000  -90.0000 99

  3 omega  -43.00   61.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.1747   77.0000    0.0000 104
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0553286000
_diffrn_orient_matrix_UB_12      -0.0047280000
_diffrn_orient_matrix_UB_13      0.0162651000
_diffrn_orient_matrix_UB_21      -0.0075968000
_diffrn_orient_matrix_UB_22      -0.0265769000
_diffrn_orient_matrix_UB_23      0.0309403000
_diffrn_orient_matrix_UB_31      -0.0008783000
_diffrn_orient_matrix_UB_32      -0.0672600000
_diffrn_orient_matrix_UB_33      -0.0133714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14340
_diffrn_reflns_theta_full        29.77
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.6419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                3423
_reflns_number_total             6052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tb02076g2.cif
_cod_data_source_block           zq0509
_cod_original_cell_volume        2489.5(5)
_cod_database_code               7236696
_chemical_oxdiff_formula         'C1 N1 O1 S1'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H33 of C33, H15 of C15, H20 of C20, H21 of C21, H4 of C4, H22 of C22, H25
  of C25, H7 of C7, H28 of C28, H27 of C27, H5 of C5, H31 of C31, H6 of C6, H26
  of C26, H34 of C34, H32 of C32, H35 of C35, H11 of C11, H12 of C12, H19 of
  C19, H29 of C29, H23 of C23
 At 1.5 times of:
  H36 of O36
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C12(H12), C19(H19), C29(H29), C23(H23), C35(H35),
 C20(H20), C21(H21), C4(H4), C22(H22), C25(H25), C7(H7), C28(H28), C27(H27),
 C5(H5), C31(H31), C6(H6), C26(H26), C34(H34), C32(H32), C33(H33)
2.b Idealised tetrahedral OH refined as rotating group:
 O36(H36)
;