3-Ethyl-4-[(<i>E</i>)-2-methylbenzylideneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Wang, Shan-Heng; Xu, Ying-Li; Xie, Pei-Jin; Wang, Wen-Long; Shan, Shang; Acta Crystallographica Section E 64 (2008) o1400–; doi:10.1107/S1600536808019867

data_2219198
_publ_section_title
3-Ethyl-4-[(<i>E</i>)-2-methylbenzylideneamino]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           XU2434
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1400
_journal_paper_doi               10.1107/S1600536808019867
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H14 N4 S'
_chemical_formula_moiety         'C12 H14 N4 S'
_chemical_formula_sum            'C12 H14 N4 S'
_chemical_formula_weight         246.33
_chemical_name_systematic
;
(<i>E</i>)-3-Ethyl-4-(2-methylbenzylideneamino)-1<i>H</i>-1,2,4-triazole-
5(4<i>H</i>)-thione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.032(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7255(15)
_cell_length_b                   15.411(3)
_cell_length_c                   10.685(2)
_cell_measurement_reflns_used    4278
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.8
_cell_volume                     1248.6(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12354
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.64
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0463P)^2^+0.2633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1205
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_reflns_number_total             2860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2434.cif
_cod_data_source_block           I
_cod_original_cell_volume        1248.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219198
_cod_database_fobs_code          2219198