Crystal structure of strontium thiosulfate monohydrate
Klein, Wilhelm; Acta Crystallographica Section E 76 (2020) 197–200; doi:10.1107/S2056989020000353

data_2243250
_publ_section_title
;
 Crystal structure of strontium thiosulfate monohydrate
;
_journal_coeditor_code           WM5535
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              197
_journal_page_last               200
_journal_paper_doi               10.1107/S2056989020000353
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Sr S2 O3, H2 O'
_chemical_formula_moiety         'O3 S2, H2 O, Sr'
_chemical_formula_sum            'H2 O4 S2 Sr'
_chemical_formula_weight         217.76
_chemical_name_systematic
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Strontium thiosulfate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.889(2)
_cell_angle_beta                 87.284(2)
_cell_angle_gamma                80.785(2)
_cell_formula_units_Z            2
_cell_length_a                   4.6858(2)
_cell_length_b                   5.9178(3)
_cell_length_c                   9.0167(4)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30.5585
_cell_measurement_theta_min      2.2690
_cell_volume                     245.68(2)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f- and \w-rotation'
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8011
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    11.719
_exptl_absorpt_correction_T_max  0.2636
_exptl_absorpt_correction_T_min  0.0367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
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(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.944
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.857
_refine_ls_extinction_coef       0.085(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0324P)^2^+0.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1481
_reflns_number_total             1504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5535sup1.cif
_cod_data_source_block           I
_cod_database_code               2243250
_shelx_hkl_checksum              32543
_shelx_res_checksum              49605
_cod_database_fobs_code 2243250