Colorimetric turn-on sensing of fluoride ions in H2O/CHCl3 mixtures by pyridinium boranes
Wade, Casey R.; Gabbaï, François P.; Dalton Transactions  (2009) 9169–; doi:10.1039/b913030f

data_7002650
_publ_section_title
;
 Colorimetric turn-on sensing of fluoride ions in H2O/CHCl3 mixtures by
 pyridinium boranes
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9169
_journal_paper_doi               10.1039/b913030f
_journal_year                    2009
_chemical_formula_sum            'C28 H31 B F N S'
_chemical_formula_weight         443.41
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_symmetry_space_group_name_H-M   'I 41/a :2'
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_atom_sites_solution_secondary   difmap
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_cell_length_c                   17.90(3)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      39.963
_cell_measurement_theta_min      4.599
_cell_volume                     9070(2)
_computing_cell_refinement       APEX
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22185
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3557
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_refine_ls_R_factor_all          0.0839
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+21.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                2426
_reflns_number_total             3557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913030f.txt
_cod_data_source_block           xl
_cod_original_cell_volume        9071(22)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7002650