The advanced treatment of hydrogen bonding in quantum crystallography
Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon; Journal of Applied Crystallography 54 (2021) –; doi:10.1107/S1600576721001126

data_2300678
_publ_section_title
;
 The advanced treatment of hydrogen bonding in quantum crystallography
;
_journal_coeditor_code           IN5039SUP1
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_paper_doi               10.1107/S1600576721001126
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C5 H12 O5'
_chemical_formula_sum            'C5 H12 O5'
_chemical_formula_weight         152.1484
_chemical_melting_point          366
_chemical_name_common            xylitol
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_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2019-08-14T13:49:00-00:00
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   8.264(4)
_cell_length_b                   8.901(2)
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_computing_data_collection       'Enraf-Nonius Express'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_structure_refinement
'Tonto 19.04.25 github v. 2b3dd9c (Capelli, 2014)'
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -19
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_refine_diff_density_min         -0.15331159
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0147
_refine_ls_wR_factor_gt          0.0147
_refine_ls_wR_factor_ref         0.0125
_reflns_number_gt                8894
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_cod_data_source_file            in5039sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_original_sg_symbol_H-M      'p 21 21 21'
_cod_database_code               2300678
_refine_ls_coordinate_system     cartesian
_refine_ls_svd_threshold         0.1E-02