A BODIPY boronium cation for the sensing of fluoride ions.
Hudnall, Todd W; Gabbaï, François P; Chemical communications (Cambridge, England)  (2008) 4596–4597; doi:10.1039/b808740g

data_7103373
_publ_section_title
;
 A BODIPY boronium cation for the sensing of fluoride ions.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4596
_journal_page_last               4597
_journal_paper_doi               10.1039/b808740g
_journal_year                    2008
_chemical_formula_moiety         'C14H17N2-B{C7H10N2}{F} SO3CF3'
_chemical_formula_sum            'C22 H27 B F4 N4 O3 S'
_chemical_formula_weight         514.35
_chemical_name_common            'BODIPY-DMAP-F OTf'
_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                 101.252(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.166(2)
_cell_length_b                   17.342(3)
_cell_length_c                   12.365(2)
_cell_measurement_temperature    110(2)
_cell_volume                     2348.4(8)
_computing_cell_refinement       SAINT-97
_computing_data_collection       SMART-97
_computing_data_reduction        SAINT-97
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10736
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .130
_exptl_crystal_size_mid          .100
_exptl_crystal_size_min          .070
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0010P)^2^+9.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                2630
_reflns_number_total             3684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808740g.txt
_cod_data_source_block           th
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7103373