Crystal structure of a monoclinic polymorph of 5-amino-1,3,4-thiadiazol-2(3<i>H</i>)-one
Kim, Namhun; Kang, Sung Kwon; Acta Crystallographica Section E 70 (2014) o922–; doi:10.1107/S1600536814016055

data_2239840
_publ_section_title
;
 Crystal structure of a monoclinic polymorph of
 5-amino-1,3,4-thiadiazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           TK5326
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o922
_journal_paper_doi               10.1107/S1600536814016055
_journal_volume                  70
_journal_year                    2014
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.015(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   3.8182(3)
_cell_length_b                   10.8166(7)
_cell_length_c                   21.8043(15)
_cell_measurement_reflns_used    1700
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.65
_cell_volume                     900.38(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_min         1.868
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.8330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1376
_reflns_number_total             1709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5326sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        900.37(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239840
_cod_database_fobs_code          2239840
_shelx_hkl_checksum              54427
_shelx_res_checksum              96870
_shelxl_version_number           .2013