(<i>E</i>)-<i>N</i>-(4-Chlorobenzylidene)-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
Yu, Peng; Wang, Peng; Zhang, Jian-Qiang; He, Qiu; Wan, Rong; Acta Crystallographica Section E 67 (2011) o861–; doi:10.1107/S1600536811008841

data_2229685
_publ_section_title
;
 (<i>E</i>)-<i>N</i>-(4-Chlorobenzylidene)-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
;
_journal_coeditor_code           HG5007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o861
_journal_paper_doi               10.1107/S1600536811008841
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H12 Cl N3 S'
_chemical_formula_moiety         'C16 H12 Cl N3 S'
_chemical_formula_sum            'C16 H12 Cl N3 S'
_chemical_formula_weight         313.80
_chemical_melting_point_gt       415
_chemical_melting_point_lt       416
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>-(4-Chlorobenzylidene)-5-(4-methylphenyl)-1,3,4-
thiadiazol-2-amine
;
_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                98.64(3)
_cell_angle_beta                 90.66(3)
_cell_angle_gamma                99.45(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7940(12)
_cell_length_b                   8.7510(18)
_cell_length_c                   14.965(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     739.5(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_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 1.000
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3001
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9616
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0970P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                1816
_reflns_number_total             2708
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5007.cif
_cod_data_source_block           I
_cod_database_code               2229685
_cod_database_fobs_code          2229685