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_2103594
_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 H9.783 D2.217 O5'
_chemical_formula_sum            'C6 H9.783 D2.217 O5'
_chemical_formula_weight         166.2
_chemical_name_common
;
 Methyl alpha-D lyxofuranoside
;
_chemical_name_systematic
;
 Methyl alpha-D lyxofuranoside
;
_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           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                   10.332(3)
_cell_length_b                   15.446(2)
_cell_length_c                   4.6140(10)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    20.00(10)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_cell_volume                     736.3(3)
_computing_cell_refinement       'ILL program Rafd19'
_computing_data_collection       'ILL programs Hklgen and Mad'
_computing_data_reduction
;
'ILL program Retreat (Wilkinson et al, 1988)'
;
_computing_molecular_graphics    'PLATON (A.L.Spek ,2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
'SHELXS-97 (Sheldrick, 1990)'
;
_diffrn_ambient_temperature      20.00(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type
;
'4x64 deg. position-sensitive detector (Thomas et. al., 1983)
;
_diffrn_measurement_method
;
'omega scans in equatorial geometry'
;
_diffrn_radiation_monochromator  'Ge (117)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'neutron reactor at ILL'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     .95284
_diffrn_reflns_av_R_equivalents  .0395
_diffrn_reflns_av_sigmaI/netI    .0437
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2791
_diffrn_reflns_theta_full        52.07
_diffrn_reflns_theta_max         52.07
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  .8287
_exptl_absorpt_correction_T_min  .6654
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'clear blank white'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular needle'
_exptl_crystal_F_000             221
_exptl_crystal_size_max          6.7
_exptl_crystal_size_mid          1.3
_exptl_crystal_size_min          1.1
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_coef       .0161(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          .0449
_refine_ls_R_factor_gt           .0415
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+4.2536P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0853
_reflns_number_gt                1949
_reflns_number_total             2036
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            an0575.cif
_cod_data_source_block           alyxf_neutron
_cod_database_code               2103594