Dilithium 1,2,5-thiadiazolidine-3,4-dione 1,1-dioxide dihydrate
McOwen, Dennis W.; Delp, Samuel A.; Boyle, Paul D.; Henderson, Wesley A.; Acta Crystallographica Section E 68 (2012) m1228–; doi:10.1107/S1600536812036379

data_2236567
_publ_section_title
;
 Dilithium 1,2,5-thiadiazolidine-3,4-dione 1,1-dioxide dihydrate
;
_journal_coeditor_code           QM2080
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1228
_journal_paper_doi               10.1107/S1600536812036379
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Li2 (C2 N2 O4 S) (H2 O2)]'
_chemical_formula_sum            'C2 H4 Li2 N2 O6 S'
_chemical_formula_weight         198.01
_chemical_name_systematic
;
Poly[\m-aqua-aqua-\m~6~-(1,1-dioxo-1\l^6^,2,5-thiadiazolidine-3,4-diolato)-
dilithium]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.239(3)
_cell_length_b                   11.185(3)
_cell_length_c                   9.786(4)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      42.37
_cell_measurement_theta_min      3.11
_cell_volume                     654.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Bruker--Nonius Kappa X8 APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34710
_diffrn_reflns_theta_full        37.11
_diffrn_reflns_theta_max         42.74
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3575
_reflns_number_total             3899
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236567
_cod_database_fobs_code          2236567