2-Methyl-3-thiosemicarbazide
Valdés-Martínez, Jesús; Toscano, Rubén A.; Acta Crystallographica Section E 63 (2007) o4082–o4082; doi:10.1107/S1600536807045102

data_2215450
_publ_section_title
;
 2-Methyl-3-thiosemicarbazide
;
_journal_coeditor_code           DN2229
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4082
_journal_page_last               o4082
_journal_paper_doi               10.1107/S1600536807045102
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C2 H7 N3 S'
_chemical_formula_moiety         'C2 H7 N3 S'
_chemical_formula_sum            'C2 H7 N3 S'
_chemical_formula_weight         105.17
_chemical_name_systematic
;
 2-Methyl-3-thiosemicarbazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.641(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.606(2)
_cell_length_b                   5.9400(10)
_cell_length_c                   9.843(2)
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.93
_cell_volume                     497.46(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'PublCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3668
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2000)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         912
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.0728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                805
_reflns_number_total             912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2229.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215450
_cod_database_fobs_code          2215450