Differences and similarities among hypoxanthinium nitrate hydrate structures
Cabaj, Małgorzata Katarzyna; Gajda, Roman; Hoser, Anna; Makal, Anna; Dominiak, Paulina Maria; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008702

data_2021703
_publ_section_title
;
 Differences and similarities among hypoxanthinium nitrate hydrate
 structures
;
_journal_coeditor_code           QP3027
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008702
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'H3 O +, C5 H5 N4 O +, 2N O3 -, 2H2 O'
_chemical_formula_moiety         'H3 O +, C5 H5 N4 O +, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C5 H12 N6 O10'
_chemical_formula_weight         316.21
_chemical_name_common
;
Hydroxonium hypoxanthinium dinitrate dihydrate
;
_chemical_name_systematic
;
Oxidanium 6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium dinitrate dihydrate
;
_space_group_crystal_system      monoclinic
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;
<i>OLEX2</i> 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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;
CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)
;
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CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)
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CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2016 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015<i>a</i>)
;
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;
Agilent Technologies SuperNova four-circle diffractometer equipped with a
micro-focus sealed tube and an Eos CCD detector
;
_diffrn_measurement_method       '\w scans'
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
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_refine_diff_density_min         -0.335
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_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.5897P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2002
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2021703
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