Crystal structure of tin(IV) chloride octahydrate
Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section E 70 (2014) 480–482; doi:10.1107/S1600536814024271

data_2240179
_publ_section_title
;
 Crystal structure of tin(IV) chloride octahydrate
;
_journal_coeditor_code           BR2243
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              480
_journal_page_last               482
_journal_paper_doi               10.1107/S1600536814024271
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sn Cl4 (H2 O)2], 6H2 O'
_chemical_formula_structural     'Sn Cl4 (H2 O)2, 6(H2 O)'
_chemical_formula_sum            'Cl4 H16 O8 Sn'
_chemical_formula_weight         404.62
_chemical_name_systematic
;
Tin(IV) chloride octahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 119.739(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0224(15)
_cell_length_b                   7.8530(8)
_cell_length_c                   12.6766(12)
_cell_measurement_reflns_used    13366
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      1.83
_cell_volume                     1384.9(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13041
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.928
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.7305
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1600
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+4.9358P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                1451
_reflns_number_total             1600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2243sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1384.9(2)
_cod_database_code               2240179
_cod_database_fobs_code          2240179