Sodium thiosulfonate salts: Molecular and supramolecular structural features and solution radiolytic properties.
Fischmann, Adam J.; Spiccia, Leone; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12310–12319; doi:10.1039/c1dt10857c

data_7017261
_publ_section_title
;
 Sodium thiosulfonate salts: Molecular and supramolecular structural
 features and solution radiolytic properties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12310
_journal_page_last               12319
_journal_paper_doi               10.1039/c1dt10857c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C6 H8 Na O3.5 S2'
_chemical_formula_weight         223.23
_chemical_name_common            'Sodium benzenethiosulfonate hemitrihydrate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-01T00:56:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.873(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.688(3)
_cell_length_b                   6.4934(8)
_cell_length_c                   11.1130(13)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0
_cell_volume                     1869.7(4)
_computing_cell_refinement       'Apex II (Bruker, 2005)'
_computing_data_collection       'Apex II (Bruker, 2005)'
_computing_data_reduction        'Apex II (Bruker, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Thin Slice Phi/Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8493
_diffrn_reflns_theta_full        29.9
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         316
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+3.3114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2343
_reflns_number_total             2632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10857c.txt
_cod_data_source_block           mono1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C6 H8 Na O3.50 S2'
_cod_database_code               7017261