On hydrogen bonding in 1,6-anhydro-β-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study
L. Smrcok; M. Sládkovicová; V. Langer; C. C. Wilson; M. Koós; Acta Crystallographica, Section B 62 (2006) 912–918; doi:10.1107/S010876810602489X

data_2100602
_publ_section_title
;
On hydrogen bonding in 1,6-anhydro-\b-D-glucopyranose
(levoglucosan): X-ray and neutron diffraction and DFT study
;
_journal_coeditor_code           BS5034
_journal_date_accepted           2006-06-28
_journal_date_recd_electronic    2006-04-24
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              912
_journal_page_last               918
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810602489X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C6 H10 O5'
_chemical_formula_sum            'C6 H10 O5'
_chemical_formula_weight         162.14
_chemical_name_common            Levoglucosan
_chemical_name_systematic
;
1,6-anhydro-beta-D-glucopyranose
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   6.65600(10)
_cell_length_b                   13.3140(2)
_cell_length_c                   7.46800(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100.0(10)
_cell_volume                     661.799(17)
_computing_cell_refinement       'SXD (Keen & Wilson, 1996)'
_computing_data_collection       'SXD (Keen & Wilson, 1996)'
_computing_data_reduction        'SXD (Keen & Wilson, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.80
_diffrn_measured_fraction_theta_max 31.680
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12381
_diffrn_reflns_theta_full        31.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
 and it is calculated as:
          mu = 1.23 + 1.15 * lambda  [cm^-1^ ]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             12.61
_exptl_crystal_size_max          3
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          2
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.265
_refine_ls_extinction_coef       1.03
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0431P)^2^+0.2449P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                2186
_reflns_number_total             2189
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bs5034.cif
_cod_database_code               2100602