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_2014554
_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          'Ca S2 O3, 6H2 O'
_chemical_formula_moiety         'O3 S2, 6(H2 O), Ca'
_chemical_formula_structural     'Ca (S2 O3) (H2 O)6'
_chemical_formula_sum            'Ca H12 O9 S2'
_chemical_formula_weight         260.32
_chemical_name_common
;
calcium(II) thiosulphate hexahydrate
;
_chemical_name_systematic
;
calcium(II) thiosulfate hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.537(6)
_cell_angle_beta                 81.447(6)
_cell_angle_gamma                87.282(6)
_cell_formula_units_Z            2
_cell_length_a                   5.8204(4)
_cell_length_b                   7.4391(7)
_cell_length_c                   11.2946(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.6
_cell_volume                     461.31(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5584
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
(MolEN; Fair, 1990)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.355
_refine_ls_extinction_coef       0.895(13)
_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   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0286P)^2^+0.0904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                2493
_reflns_number_total             2794
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1168.cif
_cod_data_source_block           I
_cod_database_code               2014554