5-Amino-1,3,4-thiadiazol-2(3<i>H</i>)-one
Kang, Sung Kwon; Cho, Nam Sook; Jang, Siyoung; Acta Crystallographica Section E 68 (2012) o1198–; doi:10.1107/S1600536812012433

data_2234290
_publ_section_title
;
 5-Amino-1,3,4-thiadiazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           IS5096
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1198
_journal_paper_doi               10.1107/S1600536812012433
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C2 H3 N3 O S'
_chemical_formula_moiety         'C2 H3 N3 O S'
_chemical_formula_sum            'C2 H3 N3 O S'
_chemical_formula_weight         117.13
_chemical_name_systematic
;
5-Amino-1,3,4-thiadiazol-2(3<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                63.721(3)
_cell_angle_beta                 73.122(2)
_cell_angle_gamma                76.737(2)
_cell_formula_units_Z            6
_cell_length_a                   7.2860(2)
_cell_length_b                   10.2982(3)
_cell_length_c                   10.7727(3)
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.22
_cell_volume                     688.74(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2526
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        688.74(3)
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