2-Methyl-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-ylmethylenesulfanyl]-1,3,4-thiadiazole
Wang, Pin-Liang; Kang, Si-Shun; Li, Hai-Ling; Zeng, Hai-Su; Wang, Hai-Bo; Acta Crystallographica Section E 63 (2007) o4236–o4236; doi:10.1107/S1600536807047812

data_2216055
_publ_section_title
2-Methyl-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-ylmethylenesulfanyl]-1,3,4-thiadiazole
_journal_coeditor_code           LW2036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4236
_journal_page_last               o4236
_journal_paper_doi               10.1107/S1600536807047812
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H9 N5 O3 S2'
_chemical_formula_moiety         'C12 H9 N5 O3 S2'
_chemical_formula_sum            'C12 H9 N5 O3 S2'
_chemical_formula_weight         335.36
_chemical_name_systematic
;
2-Methyl-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-ylmethylenesulfanyl]-1,3,4-
thiadiazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.939(7)
_cell_length_b                   5.6540(11)
_cell_length_c                   13.714(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     2783.9(10)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-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     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2772
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9237
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0635
_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^)+(0.1P)^2^+10P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                1965
_reflns_number_total             2727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C  2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216055
_cod_database_fobs_code          2216055