A highly sensitive TTF-functionalised probe for the determination of physiological thiols and its application in tumor cells
Wang, Wei; Zhao, Na; Geng, Yan; Cui, Shi-Bin; Hauser, Jürg; Decurtins, Silvio; Liu, Shi-Xia; RSC Advances  (2014) –; doi:10.1039/C4RA06455K

data_7217191
_publ_section_title
;
 A highly sensitive TTF-functionalised probe for the determination of
 physiological thiols and its application in tumor cells
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA06455K
_journal_year                    2014
_chemical_formula_moiety         'C16 H16 N2 S6 Se, 0.5(C6 H14)'
_chemical_formula_sum            'C19 H23 N2 S6 Se'
_chemical_formula_weight         550.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 102.1603(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8030(3)
_cell_length_b                   16.5945(2)
_cell_length_c                   9.10215(12)
_cell_measurement_reflns_used    5696
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1869
_cell_measurement_theta_min      1.7974
_cell_volume                     2333.42(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0965
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0446241
_diffrn_orient_matrix_UB_12      -0.0099105
_diffrn_orient_matrix_UB_13      -0.0132566
_diffrn_orient_matrix_UB_21      0.0107481
_diffrn_orient_matrix_UB_22      -0.0414632
_diffrn_orient_matrix_UB_23      0.008996
_diffrn_orient_matrix_UB_31      0.0010842
_diffrn_orient_matrix_UB_32      0.0030868
_diffrn_orient_matrix_UB_33      0.0781002
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25589
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.2788
_exptl_crystal_size_mid          0.0787
_exptl_crystal_size_min          0.0098
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+3.5264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                4071
_reflns_number_total             5312
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra06455k2.cif
_cod_data_source_block           12sd053b
_cod_database_code               7217191