Bis[2,2'-(2-aminoethylimino)di(ethylammonium)] hexasulfidodistannate(IV) dihydrate
Näther, Christian; Scherb, Sandra; Bensch, Wolfgang; Acta Crystallographica Section E 59 (2003) m280–m282; doi:10.1107/S160053680300878X

data_2201831
_publ_section_title
;
 Bis[2,2'-(2-aminoethylimino)di(ethylammonium)]
 hexasulfidodistannate(IV) dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m280
_journal_page_last               m282
_journal_paper_doi               10.1107/S160053680300878X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C6 H20 N4)2 [Sn2 S6], 2H2 O'
_chemical_formula_moiety         '2C6 H20 N4 2+, S6 Sn2 4-, 2H2 O'
_chemical_formula_sum            'C12 H44 N8 O2 S6 Sn2'
_chemical_formula_weight         762.29
_chemical_name_systematic
;
Bis[2,2'-(2-aminoethylimino)di(ethylammonium)] hexasulfidoditin dihydrate
;
_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                89.22(3)
_cell_angle_beta                 75.27(3)
_cell_angle_gamma                67.40(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7499(15)
_cell_length_b                   9.7054(19)
_cell_length_c                   10.908(2)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     729.3(3)
_computing_cell_refinement       'Structure Determination Package'
_computing_data_collection
'Structure Determination Package (Enraf-Nonius, 1985)'
_computing_data_reduction        'Structure Determination Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0066
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4132
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.348P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                3767
_reflns_number_total             3858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6272.cif
_cod_data_source_block           I
_cod_original_cell_volume        729.3(2)
_cod_database_code               2201831
_cod_database_fobs_code          2201831