2,2'-Bi-1,3,4-thiadiazole-5,5'-diamine tetrahydrate
Pakawatchai, Chaveng; Saithong, Saowanit; Acta Crystallographica Section E 66 (2010) o2195–; doi:10.1107/S160053681002996X

data_2227481
_publ_section_title
;
 2,2'-Bi-1,3,4-thiadiazole-5,5'-diamine tetrahydrate
;
_journal_coeditor_code           HB5580
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2195
_journal_paper_doi               10.1107/S160053681002996X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C4 H4 N6 S2, 4H2 O'
_chemical_formula_moiety         'C4 H4 N6 S2, 4(H2 O)'
_chemical_formula_sum            'C4 H12 N6 O4 S2'
_chemical_formula_weight         272.32
_chemical_name_systematic
;
2,2'-Bi-1,3,4-thiadiazole-5,5'-diamine tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.514(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.977(6)
_cell_length_b                   6.678(2)
_cell_length_c                   9.328(3)
_cell_measurement_reflns_used    1375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.21
_cell_volume                     1149.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0460P)^2^+0.8924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                902
_reflns_number_total             1015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5580.cif
_cod_data_source_block           I
_cod_original_cell_volume        1149.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227481
_cod_database_fobs_code          2227481