Crystal structure of sodium (1<i>S</i>)-<small>D</small>-lyxit-1-ylsulfonate
Haines, Alan H.; Hughes, David L.; Acta Crystallographica Section E 72 (2016) 628–631; doi:10.1107/S2056989016005375

data_2241637
_publ_section_title
;
 Crystal structure of sodium
 (1<i>S</i>)-<small>D</small>-lyxit-1-ylsulfonate
;
_journal_coeditor_code           SJ5496
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              628
_journal_page_last               631
_journal_paper_doi               10.1107/S2056989016005375
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'Na +, C5 H11 O8 S -'
_chemical_formula_moiety         'Na +, C5 H11 O8 S -'
_chemical_formula_structural     '<i>D</i>-lyxose-NaHSO3 adduct'
_chemical_formula_sum            'C5 H11 Na O8 S'
_chemical_formula_weight         254.19
_chemical_name_systematic
;Sodium
(1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>)-1,2,3,4,5-pentahydroxypentane-1-sulfonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                76.517(13)
_cell_angle_beta                 81.528(12)
_cell_angle_gamma                71.392(14)
_cell_formula_units_Z            1
_cell_length_a                   4.8558(7)
_cell_length_b                   5.8496(10)
_cell_length_c                   8.7950(13)
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.8830
_cell_measurement_theta_min      3.9900
_cell_volume                     229.51(7)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      140.0(10)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0308
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4256
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         3.750
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.446
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1289 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                2637
_reflns_number_total             2668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5496sup1.cif
_cod_data_source_block           I
_cod_database_code               2241637
_shelx_hkl_checksum              16858
_shelx_res_checksum              8153
_cod_database_fobs_code 2241637