Crystal structure of potassium (1<i>S</i>)-<small>D</small>-lyxit-1-ylsulfonate monohydrate
Haines, Alan H.; Hughes, David L.; Acta Crystallographica Section E 71 (2015) 993–996; doi:10.1107/S2056989015014139

data_2240978
_publ_section_title
;
 Crystal structure of potassium
 (1<i>S</i>)-<small>D</small>-lyxit-1-ylsulfonate monohydrate
;
_journal_coeditor_code           LH5775
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              993
_journal_page_last               996
_journal_paper_doi               10.1107/S2056989015014139
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'K +, C5 H11 O8 S -, H2 O'
_chemical_formula_moiety         'K +, C5 H11 O8 S -, H2 O'
_chemical_formula_structural     '<i>D</i>-lyxose-KHSO3 adduct'
_chemical_formula_sum            'C5 H13 K O9 S'
_chemical_formula_weight         288.31
_chemical_name_systematic
;Potassium
(1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>)-1,2,3,4,5-pentahydroxypentane-1-sulfonate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3536(5)
_cell_length_b                   9.0434(2)
_cell_length_c                   4.99390(10)
_cell_measurement_reflns_used    10753
_cell_measurement_temperature    139.9(6)
_cell_measurement_theta_max      32.5550
_cell_measurement_theta_min      3.4480
_cell_volume                     1054.69(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP (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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0233
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         3.453
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.340
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1229 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0253P)^2^+0.2102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                3008
_reflns_number_total             3062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5775sup1.cif
_cod_data_source_block           I
_cod_database_code               2240978
_shelx_hkl_checksum              59670
_shelx_res_checksum              98337
_cod_database_fobs_code 2240978