Rerefinement of sodium thiosulfate pentahydrate
Prasad, Satya Murti; Rani, Asha; Acta Crystallographica Section E 57 (2001) i67–i69; doi:10.1107/S1600536801011175

data_2200375
_publ_section_title
;
 Rerefinement of sodium thiosulfate pentahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i67
_journal_page_last               i69
_journal_paper_doi               10.1107/S1600536801011175
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Na2 S2 O3 , 5H2 O'
_chemical_formula_structural     'Na2 S2 O3 (H2 O)5'
_chemical_formula_sum            'H10 Na2 O8 S2'
_chemical_formula_weight         248.2
_chemical_name_common            'Sodium thiosulfate pentahydrate'
_chemical_name_systematic        'Sodium thiosulfate pentahydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9470(10)
_cell_length_b                   21.574(2)
_cell_length_c                   7.5260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.441
_cell_measurement_theta_min      9.152
_cell_volume                     937.6(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius,1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'NORTON EDITOR'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main at el., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 four-circle'
_diffrn_measurement_method       'Profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0086
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1637
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7581
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         .475
_refine_diff_density_min         -.344
_refine_ls_extinction_coef       .041(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          .0223
_refine_ls_R_factor_gt           .0218
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.2426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0605
_refine_ls_wR_factor_ref         .0604
_reflns_number_gt                1571
_reflns_number_total             1615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6018.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200375
_cod_database_fobs_code          2200375