5,5'-[Methylenebis(sulfanediyl)]bis(1,3,4-thiadiazol-2-amine)
Meng, Fankun; Acta Crystallographica Section E 64 (2008) o2000–; doi:10.1107/S1600536808030122

data_2219518
_publ_section_title
;
 5,5'-[Methylenebis(sulfanediyl)]bis(1,3,4-thiadiazol-2-amine)
;
_journal_coeditor_code           BX2173
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2000
_journal_paper_doi               10.1107/S1600536808030122
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C5 H6 N6 S4'
_chemical_formula_moiety         'C5 H6 N6 S4'
_chemical_formula_sum            'C5 H6 N6 S4'
_chemical_formula_weight         278.40
_chemical_name_systematic
;
5,5'-[Methylenebis(sulfanediyl)]bis(1,3,4-thiadiazol-2-amine)
;
_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                81.746(8)
_cell_angle_beta                 88.864(8)
_cell_angle_gamma                74.858(8)
_cell_formula_units_Z            2
_cell_length_a                   5.457(3)
_cell_length_b                   7.316(4)
_cell_length_c                   13.623(8)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.260
_cell_measurement_theta_min      2.915
_cell_volume                     519.5(5)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2686
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.8857
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0469
_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^)+(0.09P)^2^+0.0868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                1525
_reflns_number_total             1801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2173.cif
_cod_data_source_block           I
_cod_database_code               2219518
_cod_database_fobs_code          2219518