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_4026887
_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 N4 O3 S'
_chemical_formula_weight         604.75
_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                 110.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.253(3)
_cell_length_b                   12.018(2)
_cell_length_c                   16.937(3)
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.27
_cell_volume                     3097.2(11)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11080
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0811P)^2^+1.4390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                4794
_reflns_number_total             5527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo202056t_si_002_3.cif
_cod_data_source_block           Y3
_cod_database_code               4026887