Bis(3-azaniumylpyridin-1-ium) hexachloridostannate(IV) dichloride
van Megen, Martin; Prömper, Stephan; Reiss, Guido J.; Acta Crystallographica Section E 69 (2013) m217–; doi:10.1107/S1600536813006806

data_2237683
_publ_section_title
;
 Bis(3-azaniumylpyridin-1-ium) hexachloridostannate(IV) dichloride
;
_journal_coeditor_code           PK2471
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_paper_doi               10.1107/S1600536813006806
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C5 H8 N2)2 [Sn Cl6] Cl2'
_chemical_formula_moiety         '2(C5 H8 N2 2+), Cl6 Sn 2-, 2(Cl -)'
_chemical_formula_sum            'C10 H16 Cl8 N4 Sn'
_chemical_formula_weight         594.56
_chemical_name_systematic
;
Bis(3-azaniumylpyridin-1-ium) hexachloridostannate(IV) dichloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9379(3)
_cell_length_b                   10.3704(3)
_cell_length_c                   16.7018(5)
_cell_measurement_reflns_used    11374
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      33.9377
_cell_measurement_theta_min      3.5600
_cell_volume                     2067.70(10)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30476
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0162P)^2^+0.6462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                1875
_reflns_number_total             2364
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pk2471.cif
_cod_data_source_block           I
_cod_database_code               2237683
_cod_database_fobs_code          2237683