Structure of a new sodium thiosulfate hydrate
Hesse, W.; Leutner, B.; Böhn, K.-H.; Walker, N. P. C.; Acta Crystallographica Section C 49 (1993) 363–365; doi:10.1107/S0108270192009399

data_2001995
_publ_section_title
;
 Structure of a new sodium thiosulfate hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              363
_journal_page_last               365
_journal_paper_doi               10.1107/S0108270192009399
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     'Na2 S2 O3  (H2 O) 2/3'
_chemical_formula_sum            'H Na2 O4 S2'
_chemical_formula_weight         170.11
_chemical_name_common            'sodium thiosulphate 2/3-hydrate'
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELX
_cell_angle_alpha                90.00
_cell_angle_beta                 108.790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   27.558(5)
_cell_length_b                   5.550(2)
_cell_length_c                   20.855(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    143.0(10)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      4.5
_cell_volume                     3019.7(13)
_computing_cell_refinement       'Siemens P3V v4.11 software'
_computing_data_collection       'Siemens P3V v4.11 software'
_computing_data_reduction        'SHELXTL-Plus  (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'SHELXL-92  '
_computing_structure_refinement  'SHELXL-92  '
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      143.0(10)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4006
_diffrn_reflns_theta_max         56.67
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.626
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0.00028(2)
_refine_ls_extinction_method     'SHELXL92   (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.446
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^)+(0.0438P)^2^+3.4506P]
 where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0967
_refine_ls_wR_factor_obs         0.0699
_reflns_number_observed          1791
_reflns_number_total             2003
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se1007.cif
_cod_data_source_block           hes1
_cod_original_formula_sum        'H1 Na2 O4 S2'
_cod_database_code               2001995