#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/35/2103592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103592
loop_
_publ_author_name
'Evdokimov, Artem'
'Gilboa, A. Joseph'
'Koetzle, Thomas F.'
'Klooster, Wim T.'
'Schultz, Arthur J.'
'Mason, Sax A.'
'Albinati, Alberto'
'Frolow, Felix'
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
O1 .2069(3) .19567(14) .19516(14) .0081 Uani d 1 O
O2 .1172(3) .18482(14) .41910(13) .0063 Uani d 1 O
O3 .3368(3) .45047(16) .45886(13) .0067 Uani d 1 O
O4 .1037(3) .40547(14) .19599(13) .0067 Uani d 1 O
O5 .4990(3) .56000(16) .11330(13) .0088 Uani d 1 O
C1 .0565(2) .28563(13) .23639(11) .0059 Uani d 1 C
C2 .0965(2) .29667(12) .36087(11) .0052 Uani d 1 C
C3 .3121(2) .37679(12) .36319(11) .0047 Uani d 1 C
C4 .2866(3) .45931(12) .26050(11) .0058 Uani d 1 C
C5 .5044(3) .46645(13) .19501(12) .0068 Uani d 1 C
C6 .1748(3) .17180(14) .08093(12) .0101 Uani d 1 C
H1 -.1200(6) .2630(4) .2123(3) .0186 Uani d 1 H
H2 -.0459(6) .3489(3) .3963(3) .0176 Uani d 1 H
H3 .4581(6) .3142(3) .3539(3) .0180 Uani d 1 H
H4 .2332(6) .5533(3) .2849(3) .0187 Uani d 1 H
H5A .6459(6) .4885(4) .2503(3) .0215 Uani d 1 H
H5B .5384(8) .3749(4) .1583(3) .0227 Uani d 1 H
H6A .3039(9) .1070(4) .0563(3) .0281 Uani d 1 H
H6B .1939(10) .2564(4) .0334(3) .0289 Uani d 1 H
H6C .0105(8) .1319(5) .0656(4) .0301 Uani d 1 H
H12 .2583(7) .1414(3) .4011(3) .0184 Uani d 1 H
H13 .4393(7) .4052(4) .5093(3) .0197 Uani d 1 H
H15 .3833(7) .5439(4) .0578(3) .0213 Uani d 1 H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 O1 C6 112.75(10)
C3 O3 H13 107.38(12)
C1 O4 C4 108.9(3)
C2 O2 H12 112.1(3)
C5 O5 H15 110.2(3)
O4 C4 C5 111.53(12)
O4 C4 C3 106.15(12)
C3 C4 C5 111.85(11)
O4 C4 H4 107.5(2)
C3 C4 H4 110.0(2)
C5 C4 H4 109.7(2)
O3 C3 C2 114.56(13)
O3 C3 C4 110.52(12)
C2 C3 C4 103.24(11)
O3 C3 H3 111.27(19)
C2 C3 H3 107.1(2)
C4 C3 H3 110.1(3)
O2 C2 C3 113.69(13)
O2 C2 C1 116.29(12)
C1 C2 C3 100.87(11)
O2 C2 H2 108.43(17)
C3 C2 H2 110.25(16)
C1 C2 H2 108.08(18)
O5 C5 C4 112.70(14)
O5 C5 H5A 107.0(2)
C4 C5 H5A 109.6(3)
O5 C5 H5B 113.1(3)
C4 C5 H5B 108.5(3)
H5A C5 H5B 108.8(3)
O1 C1 O4 112.59(13)
O1 C1 C2 107.90(12)
O4 C1 C2 103.97(12)
O1 C1 H1 110.3(2)
O4 C1 H1 107.2(2)
C2 C1 H1 114.9(2)
O1 C6 H6A 107.1(3)
O1 C6 H6B 110.6(3)
O1 C6 H6C 111.1(3)
H6A C6 H6B 108.9(4)
H6A C6 H6C 109.2(4)
H6B C6 H6C 109.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.407(2)
O1 C6 1.424(2)
O2 C2 1.404(2)
O2 H12 .981(4)
O3 C3 1.416(2)
O3 H13 .990(4)
O4 C1 1.411(2)
O4 C4 1.455(2)
O5 C5 1.416(2)
O5 H15 .975(4)
C2 C1 1.5355(19)
C2 C3 1.5387(19)
C2 H2 1.099(4)
C3 C4 1.5404(19)
C3 H3 1.100(4)
C4 C5 1.513(2)
C4 H4 1.103(4)
C5 H5A 1.098(4)
C5 H5B 1.102(4)
C6 H6A 1.077(5)
C6 H6B 1.086(4)
C6 H6C 1.077(5)
H1 C1 1.109(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9964221
