Molecular Imaging of Labile Iron(II) Pools in Living Cells with a Turn-On Fluorescent Probe
Ho Yu Au-Yeung; Jefferson Chan; Teera Chantarojsiri; Christopher J. Chang; Journal of the American Chemical Society 135 (2013) 15165–15173; doi:10.1021/ja4072964

data_4120913
_publ_section_title
;
 Molecular Imaging of Labile Iron(II) Pools in Living Cells with a Turn-On
 Fluorescent Probe
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15165
_journal_page_last               15173
_journal_paper_doi               10.1021/ja4072964
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C21 H20 Cl Fe N5 O2'
_chemical_formula_weight         465.72
_chemical_name_common            hya4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.648(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6726(6)
_cell_length_b                   12.8597(8)
_cell_length_c                   19.4545(12)
_cell_measurement_reflns_used    8249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.53
_cell_volume                     2167.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21054
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.2824
_exptl_absorpt_correction_T_min  0.0564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          8.00
_exptl_crystal_size_mid          5.00
_exptl_crystal_size_min          2.00
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+7.1575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                2868
_reflns_number_total             3991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4072964_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4120913