Sodium (1<i>R</i>)-<small>D</small>-glucit-1-ylsulfonate monohydrate
Haines, Alan H.; Hughes, David L.; Acta Crystallographica Section E 68 (2012) m377–m378; doi:10.1107/S1600536812007210

data_2234407
_publ_section_title
;
 Sodium (1<i>R</i>)-<small>D</small>-glucit-1-ylsulfonate monohydrate
;
_journal_coeditor_code           SU2377
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m377
_journal_page_last               m378
_journal_paper_doi               10.1107/S1600536812007210
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Na +, C6 H13 O9 S -, H2 O'
_chemical_formula_moiety         'Na +, C6 H13 O9 S -, H2 O'
_chemical_formula_structural     '[Na (gluco-SO3) (H2O)]'
_chemical_formula_sum            'C6 H15 Na O10 S'
_chemical_formula_weight         302.23
_chemical_name_common
;
Sodium (1<i>R</i>)-<i>D</i>-glucit-1-ylsulfonate monohydrate
;
_chemical_name_systematic
'Sodium (1<i>R</i>,2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-1,2,3,4,5,6-hexahydroxyhexane-1-sulfonate 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   8.81958(9)
_cell_length_b                   16.8420(2)
_cell_length_c                   22.7304(3)
_cell_measurement_reflns_used    27478
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      32.5632
_cell_measurement_theta_min      3.4561
_cell_volume                     3376.36(7)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68733
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.461
_refine_ls_abs_structure_details 'Flack (1983), 4356 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0248P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                8207
_reflns_number_total             9835
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2377.cif
_cod_data_source_block           I
_cod_original_cell_volume        3376.37(7)
_cod_database_code               2234407
_cod_database_fobs_code          2234407