Methyl 3-<i>O</i>-α-<small>D</small>-mannopyranosyl β-<small>D</small>-glucopyranoside tetrahydrate
Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section E 64 (2008) o1639–o1640; doi:10.1107/S1600536808021454

data_2219129
_publ_section_title
;
 Methyl 3-<i>O</i>-\a-<small>D</small>-mannopyranosyl
 \b-<small>D</small>-glucopyranoside tetrahydrate
;
_journal_coeditor_code           OM2251
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1639
_journal_page_last               o1640
_journal_paper_doi               10.1107/S1600536808021454
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H24 O11, 4H2 O'
_chemical_formula_moiety         'C13 H24 O11, 4(H2 O)'
_chemical_formula_sum            'C13 H32 O15'
_chemical_formula_weight         428.39
_chemical_name_systematic
;
Methyl 3-O-\a-D-mannopyranosyl \b-D-glucopyranoside tetrahydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of cif produced by SHELXL-97 '
_cell_angle_alpha                90.00
_cell_angle_beta                 97.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.275(3)
_cell_length_b                   7.7293(12)
_cell_length_c                   13.910(3)
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.25
_cell_volume                     1946.3(6)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8973
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.141
_refine_ls_extinction_coef       0.0054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                1706
_reflns_number_total             2017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2251.cif
_cod_data_source_block           I
_cod_original_cell_volume        1946.4(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2219129
_cod_database_fobs_code          2219129