Crystal structure of sodium (1<i>S</i>)-<small>D</small>-mannit-1-ylsulfonate
Haines, Alan H.; Hughes, David L.; Acta Crystallographica Section E 74 (2018) 1314–1318; doi:10.1107/S2056989018011556

data_2242615
_publ_section_title
;
 Crystal structure of sodium
 (1<i>S</i>)-<small>D</small>-mannit-1-ylsulfonate
;
_journal_coeditor_code           HB7768
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1314
_journal_page_last               1318
_journal_paper_doi               10.1107/S2056989018011556
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Na +, C6 H13 Na O9 S -'
_chemical_formula_moiety         'Na +, C6 H13 Na O9 S -'
_chemical_formula_structural     'Sodium <i>D</i>-mannose-sulfonate'
_chemical_formula_sum            'C6 H13 Na O9 S'
_chemical_formula_weight         284.21
_chemical_name_common
;
Sodium (1<i>S</i>)-<i>D</i>-mannit-1-ylsulfonate
;
_chemical_name_systematic
;
Sodium (1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>)-1,2,3,4,5,6-\
hexahydroxyhexane-1-sulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.867(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8744(2)
_cell_length_b                   5.0042(2)
_cell_length_c                   21.0759(10)
_cell_measurement_reflns_used    4715
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      32.4550
_cell_measurement_theta_min      3.8620
_cell_volume                     512.92(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
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b) and WINGX (Farrugia,
2012)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_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  0.0302
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9424
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         3.876
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       plate
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.445
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1240 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.6940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2926
_reflns_number_total             2972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7768sup1.cif
_cod_data_source_block           I
_cod_database_code               2242615
_shelx_hkl_checksum              19856
_shelx_res_checksum              42718
_cod_database_fobs_code 2242615