<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.; 1-fluoro-2,4,6-trimethoxy-1,3,5-triazinium hexafluoroantimonate; Acta Crystallographica Section C 59 (2003) m141–m143; doi:10.1107/S0108270103001689

data_2013286
_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         'C6 H9 F N3 O3 + , F6 Sb -'
_chemical_formula_sum            'C6 H9 F7 N3 O3 Sb'
_chemical_formula_weight         425.91
_chemical_name_systematic
'1-fluoro-2,4,6-trimethoxy-1,3,5-triazinium hexafluoroantimonate'
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.616(2)
_cell_length_b                   11.843(3)
_cell_length_c                   14.924(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      8.1
_cell_volume                     1334.8(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo 1995)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3200
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+1.7485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                1799
_reflns_number_total             2335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1153.cif
_cod_data_source_block           II
_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_cell_volume        1334.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H9 F7 N3 O3 Sb1'
_cod_database_code               2013286
_cod_database_fobs_code          2013286