Methyl 3-<i>O</i>-β-<small>L</small>-fucopyranosyl α-<small>D</small>-glucopyranoside trihydrate
Färnbäck, Magnus; Eriksson, Lars; Widmalm, Göran; Acta Crystallographica Section C 59 (2003) o171–o173; doi:10.1107/S0108270103002865

data_2013231
_publ_section_title
;
 Methyl 3-<i>O</i>-\b-<small>L</small>-fucopyranosyl
 \a-<small>D</small>-glucopyranoside trihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o171
_journal_page_last               o173
_journal_paper_doi               10.1107/S0108270103002865
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C13 H24 O10, 3(H2 O)'
_chemical_formula_moiety         'C13 H24 O10, 3(H2 O)'
_chemical_formula_sum            'C13 H30 O13'
_chemical_formula_weight         394.37
_chemical_name_systematic
;
Methyl 3-O-\b-L-fucopyranosyl \a-D-glucopyranoside trihydrate
;
_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                   6.8638(16)
_cell_length_b                   15.861(4)
_cell_length_c                   17.014(7)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.0
_cell_volume                     1852.3(10)
_computing_cell_refinement       'Twinsolve (Svensson, 2002)'
_computing_data_collection       'MARCCD control software (MAR, 2002)'
_computing_data_reduction        Twinsolve
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick & Schneider, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'MAR-CCD area detector'
_diffrn_measurement_method       'Area detector, \f-scan'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         'Beamline I-711, MaxLab, Lund, Sweden'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8720
_diffrn_reflns_av_R_equivalents  0.0480
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25554
_diffrn_reflns_theta_full        32.38
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0356
_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^)+(0.04P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                1811
_reflns_number_total             2062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1049.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1852.2(10)
_cod_database_code               2013231
_cod_database_fobs_code          2013231