3,3'-(Pyridine-2,6-diyl)bis(4-allyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione)
Çetin, Ahmet; Dinçer, Muharrem; Özdemir, Namık; Dayan, Osman; Cansız, Ahmet; Acta Crystallographica Section E 62 (2006) o4385–o4387; doi:10.1107/S1600536806035495

data_2210670
_publ_section_title
3,3'-(Pyridine-2,6-diyl)bis(4-allyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione)
_journal_coeditor_code           IS2068
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4385
_journal_page_last               o4387
_journal_paper_doi               10.1107/S1600536806035495
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H15 N7 S2'
_chemical_formula_moiety         'C15 H15 N7 S2'
_chemical_formula_sum            'C15 H15 N7 S2'
_chemical_formula_weight         357.46
_chemical_name_systematic
;
3,3'-(Pyridine-2,6-diyl)bis(4-allyl-4,5-dihydro-1H-1,2,4-triazole-5-thione)
;
_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           SHELXL97
_cell_angle_alpha                73.027(5)
_cell_angle_beta                 88.204(6)
_cell_angle_gamma                89.503(6)
_cell_formula_units_Z            4
_cell_length_a                   10.0527(7)
_cell_length_b                   10.7295(7)
_cell_length_c                   16.5864(12)
_cell_measurement_reflns_used    20784
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      1.98
_cell_volume                     1710.3(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25011
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.8727
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.082P)^2^+0.6577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                5075
_reflns_number_total             6725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2068.cif
_cod_data_source_block           II
_cod_database_code               2210670
_cod_database_fobs_code          2210670