Stibonium Ions for the Fluorescence Turn-On Sensing of F-in Drinking Water at Parts per Million Concentrations
Iou-Sheng Ke; Mykhaylo Myahkostupov; Felix N. Castellano; François P. Gabbaï; Journal of the American Chemical Society 134 (2012) 15309–15311; doi:10.1021/ja308194w

data_4118660
_publ_section_title
;
 Stibonium Ions for the Fluorescence Turn-On Sensing of F-in Drinking
 Water at Parts per Million Concentrations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15309
_journal_page_last               15311
_journal_paper_doi               10.1021/ja308194w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C32 H24 Sb, C F3 O3 S'
_chemical_formula_sum            'C33 H24 F3 O3 S Sb'
_chemical_formula_weight         679.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.664(3)
_cell_angle_beta                 107.251(2)
_cell_angle_gamma                106.439(3)
_cell_formula_units_Z            2
_cell_length_a                   9.545(2)
_cell_length_b                   11.803(3)
_cell_length_c                   13.848(4)
_cell_measurement_reflns_used    9481
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.18
_cell_volume                     1405.6(6)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKE APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13411
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.8086
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.9551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                4668
_reflns_number_total             4927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja308194w_si_002.cif
_cod_data_source_block           '[1]OTf'
_cod_database_code               4118660