Crystal structure of 2-amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium chloride monohydrate
Soudani, Sarra; Aubert, Emmanuel; Jelsch, Christian; Ben Nasr, Cherif; Acta Crystallographica Section E 70 (2014) o913–o914; doi:10.1107/S1600536814015864

data_2239848
_publ_section_title
;
 Crystal structure of 2-amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium
 chloride monohydrate
;
_journal_coeditor_code           SU2749
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o913
_journal_page_last               o914
_journal_paper_doi               10.1107/S1600536814015864
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C3 H6 N3 S2 +, Cl -, H2 O'
_chemical_formula_moiety         'C3 H6 N3 S2 +, Cl -, H2 O'
_chemical_formula_sum            'C3 H8 Cl N3 O S2'
_chemical_formula_weight         201.69
_chemical_name_systematic
;
2-Amino-5-methylsulfanyl-1,3,4-thiadiazol-3-ium chloride monohydrate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3826(2)
_cell_length_b                   9.42580(10)
_cell_length_c                   13.5762(2)
_cell_measurement_reflns_used    30742
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      37.7996
_cell_measurement_theta_min      2.9256
_cell_volume                     1689.27(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65950
_diffrn_reflns_theta_full        36.65
_diffrn_reflns_theta_max         36.65
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), using a multi-faceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.282
_refine_ls_extinction_coef       0.00111(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                7745
_reflns_number_total             8394
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2749sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2239848
_cod_database_fobs_code          2239848