2,2'-[(1,3,4-Thia-diazole-2,5-di-yl)bis-(sulfanedi-yl)]diaceto-nitrile.
Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; El-Saghier, Ahmed M M; Albayati, Mustafa R.; Acta crystallographica. Section E, Structure reports online 69 (2013) o1855–; doi:10.1107/S1600536813032194

data_2311211
_publ_section_title
;
 2,2'-[(1,3,4-Thia-diazole-2,5-di-yl)bis-(sulfanedi-yl)]diaceto-nitrile.
;
_journal_coeditor_code           HG5363
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1855
_journal_paper_doi               10.1107/S1600536813032194
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H4 N4 S3'
_chemical_formula_moiety         'C6 H4 N4 S3'
_chemical_formula_sum            'C6 H4 N4 S3'
_chemical_formula_weight         228.34
_chemical_name_systematic
;
2,2'-[(1,3,4-Thiadiazole-2,5-diyl)bis(sulfanediyl)]diacetonitrile
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 104.3810(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5305(7)
_cell_length_b                   14.2102(11)
_cell_length_c                   7.8803(6)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.0665
_cell_measurement_theta_min      2.8516
_cell_volume                     925.32(13)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2013)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2013)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2013)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL2013</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16625
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2013)'
_exptl_crystal_colour            'pale gold'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0348P)^2^+0.4414P] Where P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                2155
_reflns_number_total             2450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5363sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311211