The first crystal structure of an alkaline metal salt of thioglucose: potassium 1-thio-β-<small>D</small>-glucoside monohydrate
Yoshinari, Nobuto; Kitani, Naoki; Konno, Takumi; Acta Crystallographica Section C 68 (2012) m363–m366; doi:10.1107/S0108270112047014

data_2018701
_publ_section_title
;
 The first crystal structure of an alkaline metal salt of thioglucose:
 potassium 1-thio-\b-<small>D</small>-glucoside monohydrate
;
_journal_coeditor_code           EM3054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m363
_journal_page_last               m366
_journal_paper_doi               10.1107/S0108270112047014
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'K +, C6 H11 O5 S -, H2 O'
_chemical_formula_moiety         'K +, C6 H11 O5 S -, H2 O1'
_chemical_formula_sum            'C6 H13 K O6 S'
_chemical_formula_weight         252.32
_chemical_name_common
;
Potassium 1-thio-\b-D-glucoside monohydrade
;
_chemical_name_systematic
;
Poly[(\m~2~-aqua)(\m~4~-1-sulfido-\b-D-glucoside)potassium]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8625(3)
_cell_length_b                   10.0319(4)
_cell_length_c                   14.1026(6)
_cell_measurement_reflns_used    9342
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.30
_cell_volume                     970.88(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2000)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2000)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2000)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Kabuto <i>et al.</i>, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Kabuto <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9524
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.303
_refine_ls_abs_structure_details 'Flack (1983), 913 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0268P)^2^+0.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                2171
_reflns_number_total             2209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3054.cif
_cod_data_source_block           I
_cod_database_code               2018701
_cod_database_fobs_code          2018701