1-[(Methylsulfonyl)oxy]pyridin-1-ium methanesulfonate
Taeufer, Tobias; Spannenberg, Anke; Pospech, Jola; IUCrData 6 (2021) x211026–; doi:10.1107/S2414314621010269

data_1565023
_publ_section_title
;
 1-[(Methylsulfonyl)oxy]pyridin-1-ium methanesulfonate
;
_journal_coeditor_code           HB4392
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x211026
_journal_paper_doi               10.1107/S2414314621010269
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C6 H8 N O3 S +, C H3 O3 S -'
_chemical_formula_moiety         'C6 H8 N O3 S +, C H3 O3 S -'
_chemical_formula_sum            'C7 H11 N O6 S2'
_chemical_formula_weight         269.29
_chemical_name_systematic
;
1-[(Methylsulfonyl)oxy]pyridin-1-ium methanesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.0734(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9335(3)
_cell_length_b                   7.6255(3)
_cell_length_c                   18.3875(7)
_cell_measurement_reflns_used    8765
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.24
_cell_volume                     1098.47(7)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27689
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.678
_diffrn_reflns_theta_min         2.243
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.5052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2732
_reflns_number_total             3400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4392sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565023
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              80982
_shelx_res_checksum              45028
_cod_database_fobs_code 1565023