<i>N</i>'-[(<i>E</i>)-2-Chlorobenzylidene]-2-[(1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
Mohan, S.; Ananthan, S.; Ramesh, P.; Saravanan, D.; Ponnuswamy, M. N.; Acta Crystallographica Section E 67 (2011) o2612–; doi:10.1107/S1600536811035549

data_2231814
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-2-Chlorobenzylidene]-2-[(1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
;
_journal_coeditor_code           BT5593
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2612
_journal_paper_doi               10.1107/S1600536811035549
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H9 Cl N4 O S2'
_chemical_formula_moiety         'C11 H9 Cl N4 O S2'
_chemical_formula_sum            'C11 H9 Cl N4 O S2'
_chemical_formula_weight         312.79
_chemical_name_systematic
<i>N</i>'-[(<i>E</i>)-2-Chlorobenzylidene]-2-[(1,3,4-thiadiazol-2-yl)sulfanyl]acetohydrazide
_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                69.295(5)
_cell_angle_beta                 87.493(4)
_cell_angle_gamma                78.892(5)
_cell_formula_units_Z            2
_cell_length_a                   7.551(5)
_cell_length_b                   8.743(3)
_cell_length_c                   11.269(5)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      1.93
_cell_volume                     682.6(6)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0552P)^2^+0.2980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                2858
_reflns_number_total             3446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5593.cif
_cod_data_source_block           I
_cod_database_code               2231814
_cod_database_fobs_code          2231814