<i>N</i>-Fluoroquinuclidinium trifluoromethanesulfonate (triflate): a novel electrophilic fluorinating agent
Banks, R. E.; Pritchard, R. G.; Sharif, I.; Acta Crystallographica Section C 49 (1993) 1806–1807; doi:10.1107/S0108270193003646

data_2001347
_publ_section_title
;
 <i>N</i>-Fluoroquinuclidinium trifluoromethanesulfonate (triflate): a
 novel electrophilic fluorinating agent
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1806
_journal_page_last               1807
_journal_paper_doi               10.1107/S0108270193003646
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C7 H13 N1 F1) (C1 F3 S1 O3)'
_chemical_formula_sum            'C8 H13 F4 N O3 S'
_chemical_formula_weight         279.25
_chemical_name_common
;
N-Fluoroquinuclidinium Triflate
;
_chemical_name_systematic
;
N-Fluoroquinuclidinium Trifluoromethanesulfonate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.407(9)
_cell_length_b                   8.483(8)
_cell_length_c                   9.940(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296
_cell_measurement_theta_max      39.14
_cell_measurement_theta_min      26.81
_cell_volume                     1130.5(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'TEXSAN: ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'TEXSAN: Mithril (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1187
_diffrn_reflns_theta_max         25.0089
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        -11.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.3239
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             576.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         -0.42011
_refine_diff_density_min         0.45290
_refine_ls_extinction_coef       8.94448
_refine_ls_extinction_method     'Zachariasen type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.692
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         729
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0718
_reflns_number_observed          729
_reflns_number_total             1187
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            al1049.cif
_cod_data_source_block           U35B
_cod_original_cell_volume        1130(3)
_cod_original_sg_symbol_H-M      'P n m a                '
_cod_original_formula_sum        'C8 H13 F4 O3 S1 N1'
_cod_database_code               2001347