Disodium 2,2'-dithiobis(ethanesulfonate) trihydrate (dimesna trihydrate)
Bambagiotti-Alberti, Massimo; Bartolucci, Gianluca; Bruni, Bruno; Di Vaira, Massimo; Passaponti, Maurizio; Acta Crystallographica Section E 63 (2007) m1948–m1948; doi:10.1107/S1600536807029273

data_2214401
_publ_section_title
;
 Disodium 2,2'-dithiobis(ethanesulfonate) trihydrate (dimesna
 trihydrate)
;
_journal_coeditor_code           TK2163
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1948
_journal_page_last               m1948
_journal_paper_doi               10.1107/S1600536807029273
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na2 (C4 H8 O6 S4) (H2 O)2], H2 O'
_chemical_formula_moiety         '2Na +, C4 H8 O6 S4 2-, 3H2 O'
_chemical_formula_sum            'C4 H14 Na2 O9 S4'
_chemical_formula_weight         380.37
_chemical_name_common            dimesna
_chemical_name_systematic
;
poly[[di-\m-aqua-\m~4~-[2,2'-dithiobis(ethanesulfonato)]-disodium(I)]
monohydrate]
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2ya'
_symmetry_space_group_name_H-M   'P 1 a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.106(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7328(2)
_cell_length_b                   10.9152(4)
_cell_length_c                   11.2665(4)
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      44.5
_cell_measurement_theta_min      11.1
_cell_volume                     699.58(4)
_computing_cell_refinement       'CrysAlisPro CCD'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX Ultra CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8713
_diffrn_reflns_theta_full        72.22
_diffrn_reflns_theta_max         72.22
_diffrn_reflns_theta_min         3.95
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[ABSPACK from CrysAlisPro RED (Oxford Diffraction, 2006)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.398
_refine_ls_abs_structure_details
'Flack & Bernardinelli (1999); 977 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2246
_reflns_number_total             2346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2163.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P a'
_cod_database_code               2214401
_cod_database_fobs_code          2214401