Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2<i>H</i>,4<i>H</i>-1,2,3-oxathiazin-3-ide
Kansiz, Sevgi; Faizi, Md. Serajul Haque; Aydin, Tansu Merve; Dege, Necmi; Icbudak, Hasan; Golenya, Irina A.; Acta Crystallographica Section E 76 (2020) 572–575; doi:10.1107/S2056989020003813

data_2243329
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-amino-3-hydroxypyridin-1-ium
 6-methyl-2,2,4-trioxo-2<i>H</i>,4<i>H</i>-1,2,3-oxathiazin-3-ide
;
_journal_coeditor_code           YK2127
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              572
_journal_page_last               575
_journal_paper_doi               10.1107/S2056989020003813
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C5 H7 N2 O + , C4 H4 N O4 S -'
_chemical_formula_moiety         'C4 H4 N O4 S 1-, C5 H7 N2 O 1+'
_chemical_formula_sum            'C9 H11 N3 O5 S'
_chemical_formula_weight         273.27
_chemical_name_systematic
;
2-Amino-3-hydroxypyridin-1-ium
6-methyl-2,2,4-trioxo-2<i>H</i>,4<i>H</i>-1,2,3-oxathiazin-3-ide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                66.174(6)
_cell_angle_beta                 80.225(6)
_cell_angle_gamma                71.803(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1676(5)
_cell_length_b                   9.1175(7)
_cell_length_c                   10.1554(8)
_cell_measurement_reflns_used    10423
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      3.00
_cell_volume                     576.01(8)
_computing_cell_refinement
;
STOE X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
STOE X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
STOE X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2017</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5116
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.995
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.8546
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0615P)^2^+0.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                1951
_reflns_number_total             2263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2127sup1.cif
_cod_data_source_block           I
_cod_database_code               2243329
_cod_database_fobs_code          2243329
_shelx_hkl_checksum              32228
_shelx_res_checksum              64032