5-[(2-Methyl-4-nitro-1H-imidazol-1-yl)meth-yl]-1,3,4-thia-diazol-2-amine.
Usha, M. K.; Madan Kumar, S.; Vidyashree Jois, H. S.; Kalluraya, B.; Lokanath, N. K.; Revannasiddaiah, D.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1825–; doi:10.1107/S1600536813030821

data_2311206
_publ_section_title
;
 5-[(2-Methyl-4-nitro-1H-imidazol-1-yl)meth-yl]-1,3,4-thia-diazol-2-amine.
;
_journal_coeditor_code           HB7159
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1825
_journal_paper_doi               10.1107/S1600536813030821
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H8 N6 O2 S'
_chemical_formula_moiety         'C7 H8 N6 O2 S'
_chemical_formula_sum            'C7 H8 N6 O2 S'
_chemical_formula_weight         240.26
_chemical_name_systematic
;
5-[(2-Methyl-4-nitro-1<i>H</i>-imidazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                100.945(8)
_cell_angle_beta                 92.379(8)
_cell_angle_gamma                105.911(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8030(15)
_cell_length_b                   8.2750(16)
_cell_length_c                   8.3596(16)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    296
_cell_measurement_theta_max      65.5
_cell_measurement_theta_min      5.4
_cell_volume                     507.15(17)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.7
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5433
_diffrn_reflns_theta_full        64.51
_diffrn_reflns_theta_max         64.51
_diffrn_reflns_theta_min         5.42
_exptl_absorpt_coefficient_mu    2.859
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.654
_refine_ls_extinction_coef       0.128(15)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0836
_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^)+(0.1700P)^2^+0.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                1560
_reflns_number_total             1640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7159sup1.cif
_cod_data_source_block           I
_cod_database_code               2311206