2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate
Abe, Ryosuke; Takase, Tsugiko; Oyama, Dai; IUCrData 2 (2017) x170689–; doi:10.1107/S2414314617006897

data_1546711
_publ_section_title
;
 2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate
;
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170689
_journal_paper_doi               10.1107/S2414314617006897
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C10 H9 N2 +, C1 F3 O3 S -'
_chemical_formula_moiety         'C10 H9 N2 +, C1 F3 O3 S -'
_chemical_formula_sum            'C11 H9 F3 N2 O3 S'
_chemical_formula_weight         306.26
_chemical_name_systematic
;
2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   7.37174(13)
_cell_length_b                   12.5726(3)
_cell_length_c                   26.4454(5)
_cell_measurement_reflns_used    22516
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.17
_cell_volume                     2451.01(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.143
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23637
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^+1.2577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                2645
_reflns_number_total             2792
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            wm4047sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2451.02(8)
_cod_database_code               1546711
_cod_database_fobs_code          1546711