Calcium and strontium thiosulfate, CaS~2~O~3~·6H~2~O and SrS~2~O~3~·5H~2~O
Held, Peter; Bohatý, Ladislav; Acta Crystallographica Section C 60 (2004) i97–i100; doi:10.1107/S0108270104017986

data_2014555
_publ_section_title
;
 Calcium and strontium thiosulfate, CaS~2~O~3~&#x00B7;6H~2~O and
 SrS~2~O~3~&#x00B7;5H~2~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i97
_journal_page_last               i100
_journal_paper_doi               10.1107/S0108270104017986
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Sr S2 O3, 5H2 O'
_chemical_formula_moiety         'O3 S2, 5(H2 O), Sr'
_chemical_formula_structural     'Sr (S2 O3) (H2 O)5'
_chemical_formula_sum            'H10 O8 S2 Sr'
_chemical_formula_weight         289.84
_chemical_name_common
;
strontium(II) thiosulfate pentahydrate
;
_chemical_name_systematic
;
strontium(II) thiosulfate pentahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.005(3)
_cell_length_b                   8.1371(6)
_cell_length_c                   10.5870(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      13.3
_cell_volume                     1723.1(3)
_computing_cell_refinement       'MACH-3 Server Software'
_computing_data_collection       'MACH-3 Server Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'MOLEN (Fair, 1990)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2002) and ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius MACH-3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6468
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        -14.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.746
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
(MolEN; Fair, 1990)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.914
_refine_ls_extinction_coef       0.0032(2)
_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   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+3.0808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1605
_reflns_number_total             2614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1168.cif
_cod_data_source_block           II
_cod_original_cell_volume        1723.2(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014555