1-(4-Methylamino-1,2,5-thiadiazole-3-carbonyl)thiosemicarbazide
Fonari, Marina S.; Simonov, Yurii A.; Lipkowski, Janusz; Yavolovskii, Arkadii A.; Acta Crystallographica Section C 59 (2003) o491–o493; doi:10.1107/S0108270103014136

data_2013428
_publ_section_title
;
 1-(4-Methylamino-1,2,5-thiadiazole-3-carbonyl)thiosemicarbazide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o491
_journal_page_last               o493
_journal_paper_doi               10.1107/S0108270103014136
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C5 H8 N6 O1 S2'
_chemical_formula_moiety         'C5 H8 N6 O1 S2'
_chemical_formula_sum            'C5 H8 N6 O S2'
_chemical_formula_weight         232.29
_chemical_name_common
;
Thioamide hydrazide of 4-N-methylamino-3-carbonic acid
;
_chemical_name_systematic
;
Thioamide hydrazide of 4-N-methylamino-3-carbonic acid
;
_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           SHELXL-97
_cell_angle_alpha                95.280(10)
_cell_angle_beta                 91.970(10)
_cell_angle_gamma                97.210(10)
_cell_formula_units_Z            2
_cell_length_a                   4.6600(10)
_cell_length_b                   7.288(2)
_cell_length_c                   14.868(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.20
_cell_measurement_theta_min      5.60
_cell_volume                     498.3(2)
_computing_cell_refinement       'KM4 Software'
_computing_data_collection       'KM4 Software (Galdecki et al., 1996)'
_computing_data_reduction        'KM4 Software'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'KUMA KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4300
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.436
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.1303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3297
_reflns_number_total             4300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1695.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C5 H8 N6 O1 S2'
_cod_database_code               2013428
_cod_database_fobs_code          2013428