4,4'-Bipyridine–3,3'-disulfanediylbis(1<i>H</i>-1,2,4-triazole-5-amine) (1/1)
Yang, Wei; Qiu, Qi-Ming; Jin, Qiong-Hua; Zhang, Cun-Lin; Acta Crystallographica Section E 68 (2012) o3194–; doi:10.1107/S1600536812042742

data_2236568
_publ_section_title
;
 4,4'-Bipyridine--3,3'-disulfanediylbis(1<i>H</i>-1,2,4-triazole-5-amine)
 (1/1)
;
_journal_coeditor_code           QM2081
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3194
_journal_paper_doi               10.1107/S1600536812042742
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 N2, C4 H6 N8 S2'
_chemical_formula_sum            'C14 H14 N10 S2'
_chemical_formula_weight         386.47
_chemical_name_systematic
;
4,4'-Bipyridine--3,3'-disulfanediylbis(1<i>H</i>-1,2,4-triazole-5-amine) (1/1)
;
_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                109.560(2)
_cell_angle_beta                 104.0890(10)
_cell_angle_gamma                105.6270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3240(10)
_cell_length_b                   9.4540(11)
_cell_length_c                   11.3840(13)
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.416
_cell_measurement_theta_min      2.439
_cell_volume                     846.86(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4439
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0426P)^2^+0.3426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2121
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qm2081.cif
_cod_data_source_block           I
_cod_database_code               2236568
_cod_database_fobs_code          2236568