Fluoride Ion Chelation By a Bidentate Phosphonium/Borane Lewis Acid
Todd W. Hudnall; Young-Min Kim; Magnus W. P. Bebbington; Didier Bourissou; François P. Gabbaï; Journal of the American Chemical Society 130 (2008) 10890–10891; doi:10.1021/ja804492y

data_4108215
_publ_section_title
;
 Fluoride Ion Chelation By a Bidentate Phosphonium/Borane Lewis Acid
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10890
_journal_page_last               10891
_journal_paper_doi               10.1021/ja804492y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         1-{BMes2}-C6H4-2-{PMePh2}-I-MeOH
_chemical_formula_sum            'C38 H43 B I O P'
_chemical_formula_weight         684.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.7030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.290(2)
_cell_length_b                   8.6503(12)
_cell_length_c                   23.517(3)
_cell_measurement_temperature    110(2)
_cell_volume                     3311.4(7)
_computing_cell_refinement       APEX-II
_computing_data_collection       APEX-II
_computing_data_reduction        APEX-II
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28126
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.6675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                4551
_reflns_number_total             5191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804492y-file002.cif
_cod_data_source_block           t
_cod_original_cell_volume        3311.5(8)
_cod_database_code               4108215