4-Allyl-3-(pyrazin-2-yl)-Δ^2^-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Wawrzycka-Gorczyca, Irena; Siwek, Agata; Dobosz, Maria; Acta Crystallographica Section E 62 (2006) o128–o129; doi:10.1107/S1600536805040584

data_2207818
_publ_section_title
;
 4-Allyl-3-(pyrazin-2-yl)-\D^2^-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           KP6075
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o128
_journal_page_last               o129
_journal_paper_doi               10.1107/S1600536805040584
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H9 N5 S'
_chemical_formula_moiety         'C9 H9 N5 S'
_chemical_formula_sum            'C9 H9 N5 S'
_chemical_formula_weight         219.27
_chemical_name_systematic
;
4-Allyl-3-(pyrazin-2-yl)-\D^2^-1H-1,2,4-triazole-5(4H)-thione
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 112.57(3)
_cell_angle_gamma                90.00
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_cell_length_b                   14.750(2)
_cell_length_c                   7.913(2)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      6
_cell_volume                     1049.3(4)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1991)'
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_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_theta_full        80.26
_diffrn_reflns_theta_max         80.26
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_exptl_absorpt_process_details
;
Dwiggins (1975) with modifications.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0796P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                1213
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp6075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207818
_cod_database_fobs_code          2207818