4,4'-Dibenzyl-5,5'-(pyridine-2,6-diyl)bis(3,4-dihydro-2<i>H</i>-1,2,4-triazole-3-thione)
Demir, Sibel; Dinçer, Muharrem; Çetin, Ahmet; Dayan, Osman; Cansız, Ahmet; Acta Crystallographica Section E 62 (2006) o1822–o1823; doi:10.1107/S1600536806012323

data_2208783
_publ_section_title
4,4'-Dibenzyl-5,5'-(pyridine-2,6-diyl)bis(3,4-dihydro-2<i>H</i>-1,2,4-triazole-3-thione)
_journal_coeditor_code           AT2024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1822
_journal_page_last               o1823
_journal_paper_doi               10.1107/S1600536806012323
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H19 N7 S2'
_chemical_formula_moiety         'C23 H19 N7 S2'
_chemical_formula_sum            'C23 H19 N7 S2'
_chemical_formula_weight         457.57
_chemical_name_systematic
;
4,4'-Dibenzyl-5,5'-(pyridine-2,6-diyl)bis(2,4-dihydro-3H-1,2,4-triazole-
3-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           SHELXL-97
_cell_angle_alpha                89.500(5)
_cell_angle_beta                 89.496(5)
_cell_angle_gamma                61.774(5)
_cell_formula_units_Z            4
_cell_length_a                   10.6469(7)
_cell_length_b                   10.8127(7)
_cell_length_c                   21.9501(13)
_cell_measurement_reflns_used    29144
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.86
_cell_volume                     2226.3(3)
_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 (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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32857
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.477
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                6295
_reflns_number_total             10510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2024.cif
_cod_data_source_block           2
_cod_original_cell_volume        2226.3(2)
_cod_database_code               2208783
_cod_database_fobs_code          2208783