<i>N</i>-Fluoropyridinium trifluoromethanesulfonate and 1-fluoro-2,4,6-trimethoxy-1,3,5-triazinium hexafluoroantimonate: the first experimental determination of the F—N^+^ bond length involving <i>sp</i>^2^ nitrogen
Banks, R. Eric; Besheesh, Mohamed K.; Pritchard, Robin G.; Acta Crystallographica Section C 59 (2003) m141–m143; doi:10.1107/S0108270103001689

data_2013285
_publ_section_title
;
 <i>N</i>-Fluoropyridinium trifluoromethanesulfonate and
 1-fluoro-2,4,6-trimethoxy-1,3,5-triazinium hexafluoroantimonate: the
 first experimental determination of the F---N^+^ bond length involving
 <i>sp</i>^2^ nitrogen
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m141
_journal_page_last               m143
_journal_paper_doi               10.1107/S0108270103001689
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C5 H5 F N + , C F3 O3 S -'
_chemical_formula_sum            'C6 H5 F4 N O3 S'
_chemical_formula_weight         247.17
_chemical_name_systematic        'N-fluoropyridinium triflate'
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.027(2)
_cell_length_b                   12.901(4)
_cell_length_c                   12.490(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      8.4
_cell_volume                     942.5(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1824
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.31P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                890
_reflns_number_total             1658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1153.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H5 F4 N1 O3 S1'
_cod_database_code               2013285
_cod_database_fobs_code          2013285