Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate
Haines, Alan H.; Hughes, David L.; Acta Crystallographica Section E 69 (2013) m7–m8; doi:10.1107/S1600536812048672

data_2237245
_publ_section_title
;
 Potassium
 (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate
 dihydrate
;
_journal_coeditor_code           WM2701
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m7
_journal_page_last               m8
_journal_paper_doi               10.1107/S1600536812048672
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'K +, C6 H7 O9 S -, 2H2 O'
_chemical_formula_moiety         'K +, C6 H7 O9 S -, 2(H2 O)'
_chemical_formula_structural     'K +, C6 H7 O9 S -, 2(H2 O)'
_chemical_formula_sum            'C6 H11 K O11 S'
_chemical_formula_weight         330.31
_chemical_name_systematic
'Potassium (1<i>R</i>,4<i>R</i>,5<i>S</i>,8<i>S</i>)-4,5,8-trihydroxy-3-oxo-2,6-dioxabicyclo[3.3.0]octane-4-sulfonate dihydrate'
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlisPro RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.21040(15)
_cell_length_b                   6.93014(16)
_cell_length_c                   26.7851(7)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.616
_cell_measurement_theta_min      3.609
_cell_volume                     1152.80(5)
_computing_cell_refinement
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
'ORTEPIII (Johnson, 1976) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.0(10)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15452
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.236
_refine_ls_abs_structure_details 'Flack (1983), 806 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                2012
_reflns_number_total             2022
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2701.cif
_cod_data_source_block           I
_cod_database_code               2237245
_cod_database_fobs_code          2237245