Three Rhodamine-Based "Off-On" Chemosensors with High Selectivity and Sensitivity for Fe3+ Imaging in Living Cells
Zheng Yang; Mengyao She; Bing Yin; Jihong Cui; Yuze Zhang; Wei Sun; Jianli Li; Zhen Shi; Journal of Organic Chemistry 77 (2012) 1143–1147; doi:10.1021/jo202056t

data_4026888
_publ_section_title
;
 Three Rhodamine-Based "Off-On" Chemosensors with High Selectivity and
 Sensitivity for Fe3+ Imaging in Living Cells
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1143
_journal_page_last               1147
_journal_paper_doi               10.1021/jo202056t
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C36 H36 Cl3 Fe N4 O3 S'
_chemical_formula_weight         766.95
_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                 91.209(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.412(3)
_cell_length_b                   16.298(3)
_cell_length_c                   17.833(4)
_cell_measurement_reflns_used    1311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.44
_cell_measurement_theta_min      2.28
_cell_volume                     3606.6(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17841
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0008(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.0847
_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^)+(0.1417P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2916
_reflns_number_gt                2933
_reflns_number_total             6420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202056t_si_002_4.cif
_cod_data_source_block           Y3-Fe3+
_cod_original_cell_volume        3606.5(13)
_cod_database_code               4026888