Highly Sensitive Fluorescence "Turn-On" Indicator for Fluoride Anion with Remarkable Selectivity in Organic and Aqueous Media
Punidha Sokkalingam; Chang-Hee Lee; Journal of Organic Chemistry 76 (2011) 3820–3828; doi:10.1021/jo200138t

data_4026287
_publ_section_title
;
 Highly Sensitive Fluorescence "Turn-On" Indicator for Fluoride Anion with
 Remarkable Selectivity in Organic and Aqueous Media
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3820
_journal_page_last               3828
_journal_paper_doi               10.1021/jo200138t
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C26 H40 F3 N O3'
_chemical_formula_weight         471.59
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 70.861(3)
_cell_angle_gamma                86.657(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4022(15)
_cell_length_b                   11.7258(17)
_cell_length_c                   11.7923(17)
_cell_measurement_reflns_used    693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.67
_cell_measurement_theta_min      2.39
_cell_volume                     1348.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7508
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                1968
_reflns_number_total             5161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200138t_si_001.cif
_cod_data_source_block           ym412sadp-1
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