Bis[2,2'-(2-aminoethylimino)di(ethylammonium)] di-μ-sulfido-bis[disulfidostannate(IV)]
Karey, Emma; Rosmus, Kimberly A.; Aitken, Jennifer A.; MacNeil, Joseph; Acta Crystallographica Section E 67 (2011) m1516–m1517; doi:10.1107/S1600536811038657

data_2232459
_publ_section_title
;
 Bis[2,2'-(2-aminoethylimino)di(ethylammonium)]
 di-\m-sulfido-bis[disulfidostannate(IV)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1516
_journal_page_last               m1517
_journal_paper_doi               10.1107/S1600536811038657
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H20 N4)2 [Sn2 S6]'
_chemical_formula_moiety         '2(C6 H20 N4 2+), S6 Sn2 4-'
_chemical_formula_sum            'C12 H40 N8 S6 Sn2'
_chemical_formula_weight         726.26
_chemical_name_systematic
;
Bis[2,2'-(2-aminoethylimino)di(ethylammonium)]
di-\m-sulfido-bis[disulfidostannate(IV)]
;
_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                 115.7580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9280(2)
_cell_length_b                   14.8845(3)
_cell_length_c                   10.2498(2)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.12
_cell_measurement_theta_min      2.28
_cell_volume                     1364.15(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w Scans'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25432
_diffrn_reflns_theta_full        33.12
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.4666
_exptl_absorpt_correction_T_min  0.3335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       clear
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0298P)^2^+0.7916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                4460
_reflns_number_total             4907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2373.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H20 N4 S3 Sn'
_cod_original_formula_weight         363.13
_cod_original_formula_moiety         'C6 H20 N4 2+, 0.5(S6 Sn2 4-)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232459
_cod_database_fobs_code          2232459