2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl disulfide tetrahydrofuran solvate
Brito, Iván; Szilágyi, Lászlo; López-Rodríguez, Matías; Acta Crystallographica Section E 64 (2008) o2472–o2473; doi:10.1107/S1600536808039494

data_2220375
_publ_section_title
;
 2,3,4,6-Tetra-<i>O</i>-acetyl-\b-<small>D</small>-galactopyranosyl
 2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranosyl
 disulfide tetrahydrofuran solvate
;
_journal_coeditor_code           TK2332
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2472
_journal_page_last               o2473
_journal_paper_doi               10.1107/S1600536808039494
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H38 O18 S2, C4 H8 O'
_chemical_formula_moiety         'C28 H38 O18 S2, C4 H8 O'
_chemical_formula_sum            'C32 H46 O19 S2'
_chemical_formula_weight         798.81
_chemical_name_systematic
;
2,3,4,6-Tetra-<i>O</i>-acetyl-\b-D-galactopyranosyl
2,3,4,6-tetra-<i>O</i>-acetyl-\b-D-glucopyranosyl disulfide
tetrahydrofuran solvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.573(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6499(14)
_cell_length_b                   10.0096(10)
_cell_length_c                   15.4029(15)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     2070.2(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN(Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k  offsets'
_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  0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13257
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.19
_refine_ls_abs_structure_details 'Flack, (1983), 3438 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.86
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                4763
_reflns_number_total             7410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2332.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220375
_cod_database_fobs_code          2220375