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_7017260
_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            'C7 H7 Na O2 S2'
_chemical_formula_weight         210.24
_chemical_name_common            'Sodium p-toluenethiosulfonate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.058(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2976(5)
_cell_length_b                   9.6537(7)
_cell_length_c                   12.7994(10)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0
_cell_volume                     899.44(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0269
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8368
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         316
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.24
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+1.5496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1405
_reflns_number_total             1456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10857c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7017260