A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description
Madsen, Anders Østergaard; Mason, Sax; Larsen, Sine; Acta Crystallographica Section B 59 (2003) 653–663; doi:10.1107/S010876810301557X

data_2103961
_publ_section_title
;
 A neutron diffraction study of xylitol: derivation of mean square
 internal vibrations for H atoms from a rigid-body description
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              653
_journal_page_last               663
_journal_paper_doi               10.1107/S010876810301557X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C5 H12 O5'
_chemical_formula_structural     'C5 H12 O5'
_chemical_formula_sum            'C5 H12 O5'
_chemical_formula_weight         152.15
_chemical_melting_point          94.0(10)
_chemical_name_common            xylitol
_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   direct
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2660(4)
_cell_length_b                   8.8977(4)
_cell_length_c                   8.9116(4)
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    122.4(4)
_cell_measurement_theta_max      45.31
_cell_measurement_theta_min      3.82
_cell_volume                     655.43(5)
_computing_cell_refinement       rafd9
_computing_data_reduction        racer
_computing_molecular_graphics    ortep
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'VALRAY (Stewart et al, 2000)'
_computing_structure_solution    shelxl
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Four-circle
_diffrn_measurement_method
;
%T Coupled ${\omega}-x\Theta$-scans with scan
width between 1.2 and 4.5$^{\circ}$ and $1 \leq x \leq 2$.
;
_diffrn_radiation_monochromator  'Cu 220 transmission geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.83950
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2917
_diffrn_reflns_theta_full        45.31
_diffrn_reflns_theta_max         45.31
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.27
_exptl_absorpt_correction_T_max  0.2226
_exptl_absorpt_correction_T_min  0.1315
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   datap
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
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_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          2.0
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_refine_diff_density_max         1.81
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       1289E1(15)
_refine_ls_extinction_expression
'Spackman, M. A.. (1987), Journal of Applied Crystallography, 20:256-258'
_refine_ls_extinction_method     'Becker-Coppens type 1 isotropic Lorentzian.'
_refine_ls_goodness_of_fit_ref   1.4731
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                1831
_reflns_number_total             1911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bs5000.cif
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_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.

'_atom_sites_solution_hydrogens' value 'direct ' changed to
'direct' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'direct ' changed to
'direct' 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:

'_chemical_melting_point' value '93-94.9' was changed to '94.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '93-94.9' was changed to '94.0(10)' -
the average value was taken and precision was
estimated.

'_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.

'_atom_sites_solution_hydrogens' value 'direct ' changed
to 'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'direct ' changed
to 'direct' 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 
;
_cod_database_code               2103961
_cod_database_fobs_code          2103961