3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
Suarez, Sebastian A.; Hazari, Saroj K. S.; Ganguly, Biplab; Doctorovich, Fabio; G. Roy, Tapashi; Baggio, Ricardo; Acta Crystallographica Section E 68 (2012) o3045–o3046; doi:10.1107/S1600536812040147

data_2236769
_publ_section_title
;
 3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           ZL2506
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3045
_journal_page_last               o3046
_journal_paper_doi               10.1107/S1600536812040147
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H6 N2 S3'
_chemical_formula_moiety         'C4 H6 N2 S3'
_chemical_formula_sum            'C4 H6 N2 S3'
_chemical_formula_weight         178.30
_chemical_name_systematic
;
3-Methyl-5-methylsulfanyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 106.661(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.3505(4)
_cell_length_b                   22.4118(9)
_cell_length_c                   7.6682(5)
_cell_measurement_reflns_used    6608
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0065
_cell_measurement_theta_min      3.5361
_cell_volume                     1539.50(14)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0604
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32965
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.5703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                2690
_reflns_number_total             3821
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2506.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236769
_cod_database_fobs_code          2236769