<i>S</i>,<i>S</i>'-(Pyridazine-3,6-diyl)dithiouronium dichloride methanol monosolvate
Hübscher, Jörg; Izotova, Lidiya; Talipov, Samat; Katzsch, Felix; Weber, Edwin; Acta Crystallographica Section E 67 (2011) o1477–; doi:10.1107/S1600536811018514

data_2230310
_publ_section_title
;
 <i>S</i>,<i>S</i>'-(Pyridazine-3,6-diyl)dithiouronium dichloride
 methanol monosolvate
;
_journal_coeditor_code           FJ2416
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1477
_journal_paper_doi               10.1107/S1600536811018514
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H10 N6 S2 2+, 2Cl -, C H4 O'
_chemical_formula_moiety         'C6 H10 N6 S2 2+, 2(Cl -), C H4 O'
_chemical_formula_sum            'C7 H14 Cl2 N6 O S2'
_chemical_formula_weight         333.26
_chemical_name_common
;
<i>S</i>,<i>S</i>'-(Pyridazine-3,6-diyl)dithiouronium dichloride methanol
monosolvate
;
_chemical_name_systematic
;
{Amino[(6-{[amino(iminiumyl)methyl]sulfanyl}pyridazin-3-
yl)sulfanyl]methylidene}azanium dichloride methanol monosolvate
;
_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                104.148(2)
_cell_angle_beta                 98.066(2)
_cell_angle_gamma                108.695(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7457(2)
_cell_length_b                   9.0234(3)
_cell_length_c                   13.0165(4)
_cell_measurement_reflns_used    32534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.66
_cell_volume                     706.81(4)
_computing_cell_refinement       'X-AREA (Stoe &Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe &Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube, long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3234
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.331
_refine_ls_extinction_coef       0.055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0481P)^2^+0.1092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                2765
_reflns_number_total             3234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2416.cif
_cod_data_source_block           I
_cod_database_code               2230310
_cod_database_fobs_code          2230310