Structures of furanosides: geometrical analysis of low-temperature X-ray and neutron crystal structures of five crystalline methyl pentofuranosides
Evdokimov, Artem; Gilboa, A. Joseph; Koetzle, Thomas F.; Klooster, Wim T.; Schultz, Arthur J.; Mason, Sax A.; Albinati, Alberto; Frolow, Felix; Acta Crystallographica Section B 57 (2001) 213–220; doi:10.1107/S010876810001661X

data_2103592
_publ_section_title
;
 Structures of furanosides: geometrical analysis of low-temperature
 X-ray and neutron crystal structures of five crystalline methyl
 pentofuranosides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              213
_journal_page_last               220
_journal_paper_doi               10.1107/S010876810001661X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H12 O5'
_chemical_formula_sum            'C6 H12 O5'
_chemical_formula_weight         164.16
_chemical_name_common            Methyl-beta-D-arabinofuranoside
_chemical_name_systematic
;
Methyl-beta-D-arabinofuranoside
;
_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'
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9010(10)
_cell_length_b                   10.791(2)
_cell_length_c                   12.151(2)
_cell_measurement_temperature    20.00(10)
_cell_volume                     773.7(2)
_computing_cell_refinement
;
'GSAS (Larson & Von Dreele, 1994)'
;
_computing_data_collection
;
'custom software (Schultz, 1987)'
;
_computing_data_reduction
;
'GSAS (Larson & Von Dreele, 1994)'
;
_computing_molecular_graphics    'PLATON (A.L.Spek ,2000)'
_computing_publication_material  manual
_computing_structure_refinement
;
'GSAS (Larson & Von Dreele, 1994)'
;
_computing_structure_solution
;
'from x-ray structure'
;
_diffrn_ambient_temperature      20.00(10)
_diffrn_measurement_device_type
;
'position-sensitive, 6-Li-glass area detector'
;
_diffrn_measurement_method
;
time-of-flight histogram analysis (Jacobson, 1986)
;
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'spallation source (IPNS)'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4688
_diffrn_reflns_theta_max         61.00
_diffrn_reflns_theta_min         1.0
_exptl_absorpt_coefficient_mu    wavelength-dependent
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'clear blank white'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_size_max          2.0
_exptl_crystal_size_mid          2.0
_exptl_crystal_size_min          1.0
_refine_ls_extinction_coef       .0002958
_refine_ls_extinction_method
;
Wavelength-dependent spherical absorption
correction using cross-sections from
Sears (1986), followed by a secondary
extinction correction (Type-II) during
final refinement.
;
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .129
_refine_ls_R_factor_gt           .100
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
SigmaFoSq = SigmaFoSq + (.002*FoSq)^2^
Wght = 1.0/(SigmaFoSq)^2^
All single crystal weights were scaled by Min(Fo/Fc,Fc/Fo)^4^
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .117
_reflns_number_gt                2977
_reflns_number_total             4688
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            an0575.cif
_cod_data_source_block           baraf_neutron
_cod_original_cell_volume        773.8(2)
_cod_original_formula_sum        C6H12O5
_cod_database_code               2103592