Crystal structure of potassium (1<i>R</i>)-<small>D</small>-ribit-1-ylsulfonate
Haines, Alan H.; Hughes, David L.; Acta Crystallographica Section E 70 (2014) 406–409; doi:10.1107/S1600536814022685

data_2240109
_publ_section_title
;
 Crystal structure of potassium
 (1<i>R</i>)-<small>D</small>-ribit-1-ylsulfonate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              406
_journal_page_last               409
_journal_paper_doi               10.1107/S1600536814022685
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K +, C5 H11 O8 S -'
_chemical_formula_moiety         'K +, C5 H11 O8 S -'
_chemical_formula_structural     'Potassium D-ribose-sulfonate'
_chemical_formula_sum            'C5 H11 K O8 S'
_chemical_formula_weight         270.30
_chemical_name_common
;
Potassium (1<i>R</i>)-<i>D</i>-ribit-1-ylsulfonate
;
_chemical_name_systematic
'Potassium (1<i>R</i>,2<i>R</i>,3<i>R</i>,4<i>R</i>)-1,2,3,4,5-pentahydroxypentane-1-sulfonate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_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                 102.8138(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.36167(8)
_cell_length_b                   9.01474(14)
_cell_length_c                   9.78623(17)
_cell_measurement_reflns_used    6553
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      32.3844
_cell_measurement_theta_min      3.1024
_cell_volume                     461.228(13)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_molecular_graphics
;
ORTEPII (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 0.999
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8864
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.223
_refine_ls_abs_structure_details
;
Flack (1983), 1264 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.0276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                2632
_reflns_number_total             2690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5424sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        461.229(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2240109
_cod_database_fobs_code          2240109