Zn2±Triggered Amide Tautomerization Produces a Highly Zn2±Selective, Cell-Permeable, and Ratiometric Fluorescent Sensor
Zhaochao Xu; Kyung-Hwa Baek; Ha Na Kim; Jingnan Cui; Xuhong Qian; David R. Spring; Injae Shin; Juyoung Yoon; Journal of the American Chemical Society 132 (2010) 601–610; doi:10.1021/ja907334j

data_4101779
_publ_section_title
;
 Zn2+-Triggered Amide Tautomerization Produces a Highly Zn2+-Selective,
 Cell-Permeable, and Ratiometric Fluorescent Sensor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              601
_journal_page_last               610
_journal_paper_doi               10.1021/ja907334j
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C22 H23 N5 O Zn, 2(Cl O4), H2 O'
_chemical_formula_sum            'C22 H25 Cl2 N5 O10 Zn'
_chemical_formula_weight         655.74
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 102.279(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3422(3)
_cell_length_b                   13.3525(2)
_cell_length_c                   19.5085(3)
_cell_measurement_reflns_used    20446
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.73
_cell_measurement_theta_min      1.02
_cell_volume                     5432.19(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22556
_diffrn_reflns_theta_full        33.76
_diffrn_reflns_theta_max         33.76
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         10755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+8.3130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                8420
_reflns_number_total             10755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907334j_si_001.cif
_cod_data_source_block           ds0906
_cod_database_code               4101779