(<i>E</i>)-5-[(2-Hydroxy-5-methoxybenzylidene)amino]-1,3,4-thiadiazole-2(3<i>H</i>)-thione
Kargar, Hadi; Kia, Reza; Tahir, Muhammad Nawaz; Acta Crystallographica Section E 67 (2011) o3311–; doi:10.1107/S1600536811047362

data_2232649
_publ_section_title
;
 (<i>E</i>)-5-[(2-Hydroxy-5-methoxybenzylidene)amino]-1,3,4-thiadiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           FF2041
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3311
_journal_paper_doi               10.1107/S1600536811047362
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H9 N3 O2 S2'
_chemical_formula_moiety         'C10 H9 N3 O2 S2'
_chemical_formula_sum            'C10 H9 N3 O2 S2'
_chemical_formula_weight         267.32
_chemical_name_systematic
(<i>E</i>)-5-[(2-Hydroxy-5-methoxybenzylidene)amino]-1,3,4-thiadiazole-2(3<i>H</i>)-thione
_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                83.027(2)
_cell_angle_beta                 77.9930(10)
_cell_angle_gamma                87.8980(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2266(2)
_cell_length_b                   8.0680(2)
_cell_length_c                   11.9695(3)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.45
_cell_volume                     583.76(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10303
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                1990
_reflns_number_total             2894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2041.cif
_cod_data_source_block           I
_cod_database_code               2232649
_cod_database_fobs_code          2232649