Crystal structure of tin(II) perchlorate trihydrate
Hennings, Erik; Schmidt, Horst; Köhler, Martin; Voigt, Wolfgang; Acta Crystallographica Section E 70 (2014) 474–476; doi:10.1107/S1600536814024283

data_2240185
_publ_section_title
;
 Crystal structure of tin(II) perchlorate trihydrate
;
_journal_coeditor_code           HB7297
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              474
_journal_page_last               476
_journal_paper_doi               10.1107/S1600536814024283
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Sn (H2 O)3] (Cl O4)2'
_chemical_formula_moiety         'H6 O3 Sn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'Cl2 H6 O11 Sn'
_chemical_formula_weight         371.44
_chemical_name_common            'tin II perchlorate trihydrate'
_chemical_name_systematic
;
Tin(II) perchlorate trihydrate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.0701(10)
_cell_length_b                   7.0701(10)
_cell_length_c                   9.7631(15)
_cell_measurement_reflns_used    14633
_cell_measurement_temperature    180
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.09
_cell_volume                     422.64(11)
_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      180
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.339
_diffrn_reflns_theta_min         3.327
_exptl_absorpt_coefficient_mu    3.700
_exptl_absorpt_correction_T_max  0.4406
_exptl_absorpt_correction_T_min  0.1164
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.919
_exptl_crystal_description       prism
_exptl_crystal_F_000             355.8
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.897
_refine_ls_abs_structure_details
;
 Classical Flack (1983) method preferred over Parsons & Flack (2004)
 because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.04(14)
_refine_ls_extinction_coef       0.62(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         792
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0771P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                742
_reflns_number_total             788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7297sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        422.64(16)
_cod_database_code               2240185
_cod_database_fobs_code          2240185
_shelx_hkl_checksum              58423
_shelx_res_checksum              71886
_shelxl_version_number           .000002012