Bis(2-aminopyridinium) 5,5'-disulfanediylbis(1,3,4-thiadiazole-2-thiolate) monohydrate
Zhao, Pusu; Guo, Zhiyan; Xiao, Hailian; Acta Crystallographica Section E 67 (2011) o836–; doi:10.1107/S1600536811008336

data_2229605
_publ_section_title
;
 Bis(2-aminopyridinium)
 5,5'-disulfanediylbis(1,3,4-thiadiazole-2-thiolate) monohydrate
;
_journal_coeditor_code           CV5028
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o836
_journal_paper_doi               10.1107/S1600536811008336
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C5 H7 N2 +, C4 N4 S6 2-, H2 O'
_chemical_formula_moiety         '2(C5 H7 N2 +), C4 N4 S6 2-, H2 O'
_chemical_formula_sum            'C14 H16 N8 O S6'
_chemical_formula_weight         504.71
_chemical_name_systematic
;
Bis(2-aminopyridinium) 5,5'-disulfanediylbis(1,3,4-thiadiazole-2-thiolate)
monohydrate
;
_space_group_IT_number           14
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3109(15)
_cell_length_b                   14.112(3)
_cell_length_c                   20.930(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     2137.7(8)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9377
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0278P)^2^+0.2825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                3931
_reflns_number_total             4911
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5028.cif
_cod_data_source_block           I
_cod_original_cell_volume        2137.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229605
_cod_database_fobs_code          2229605