5-Ethyl-5-methyl-4-phenyl-5<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-thione
Tan, Kong Wai; Maah, M. Jamil; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o2224–; doi:10.1107/S1600536810030503

data_2228099
_publ_section_title
;
 5-Ethyl-5-methyl-4-phenyl-5<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-thione
;
_journal_coeditor_code           XU5008
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2224
_journal_paper_doi               10.1107/S1600536810030503
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H13 N3 S'
_chemical_formula_moiety         'C11 H13 N3 S'
_chemical_formula_sum            'C11 H13 N3 S'
_chemical_formula_weight         219.30
_chemical_name_systematic
;
5-Ethyl-5-methyl-4-phenyl-5<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-thione
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.962(4)
_cell_length_b                   17.962
_cell_length_c                   6.9992(14)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      2.5
_cell_volume                     2258.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
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_refine_diff_density_max         0.689
_refine_diff_density_min         -0.307
_refine_ls_abs_structure_details 'Flack (1983), 837 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+1.8759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                1546
_reflns_number_total             1987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5008.cif
_cod_data_source_block           I
_cod_original_cell_volume        2258.2(6)
_cod_database_code               2228099
_cod_database_fobs_code          2228099