A quantum crystallographic approach to short hydrogen bonds.
Saunders, Lucy K.; Pallipurath, Anuradha R.; Gutmann, Matthias J.; Nowell, Harriott; Zhang, Ningjin; Allan, David R.; CrystEngComm 23 (2021) 6180–6190; doi:10.1039/d1ce00355k

data_7243374
_publ_section_title
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 A quantum crystallographic approach to short hydrogen bonds.
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_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6180
_journal_page_last               6190
_journal_paper_doi               10.1039/d1ce00355k
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C7 H3 N2 O6, C3 H9 N2 O1'
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2021-03-05 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
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'Re-crystallisation from solvent: ethanol, acetonitrile'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                4558
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
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The following automatic conversions were performed:

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

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243373--7243378.cif.
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_cod_original_cell_volume        2546.9(14)
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