Hydrogen bonding in 2-(2-oxothiazolidin-3-yl)-4,5-dihydrothiazolium hydrogen sulfate monohydrate
Corrêa, Rodrigo S.; Martins, Felipe T.; Ellena, Javier; Santos, Marcelo H. dos; Doriguetto, Antonio C.; Acta Crystallographica Section C 64 (2008) o395–o397; doi:10.1107/S0108270108017502

data_2016671
_publ_section_title
;
 Hydrogen bonding in 2-(2-oxothiazolidin-3-yl)-4,5-dihydrothiazolium
 hydrogen sulfate monohydrate
;
_journal_coeditor_code           GD3216
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o395
_journal_page_last               o397
_journal_paper_doi               10.1107/S0108270108017502
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H9 N2 O S2 + , H O4 S - , H2 O'
_chemical_formula_moiety         'C6 H9 N2 O S2 + , H O4 S - , H2 O'
_chemical_formula_sum            'C6 H12 N2 O6 S3'
_chemical_formula_weight         304.36
_chemical_name_systematic
;
2-(2-oxothiazolidin-3-yl)-4,5-dihydrothiazolium
hydrogen sulfate monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8508(2)
_cell_length_b                   13.0999(4)
_cell_length_c                   15.4187(5)
_cell_measurement_reflns_used    10761
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     1181.76(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14972
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.8782
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details 'Flack (1983), with 1126 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.1721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                2266
_reflns_number_total             2712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3216.cif
_cod_data_source_block           I
_cod_original_cell_volume        1181.84(7)
_cod_database_code               2016671
_cod_database_fobs_code          2016671