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_2021702
_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          'C5 H5 N4 O +, N O3 -, H2 O'
_chemical_formula_moiety         'C5 H5 N4 O +, N O3 -, H2 O'
_chemical_formula_sum            'C5 H7 N5 O5'
_chemical_formula_weight         217.16
_chemical_name_common            'Hypoxanthinium nitrate monohydrate'
_chemical_name_systematic
'6-Oxo-1<i>H</i>,7<i>H</i>-purin-9-ium nitrate monohydrate'
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_space_group_name_Hall           '-P 2bc 2a'
_space_group_name_H-M_alt        'P m n b'
_symmetry_space_group_name_Hall  '-P 2bc 2a'
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<i>OLEX2</i> 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_computing_molecular_graphics
;
<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
;
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.1425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2021702
_shelx_estimated_absorpt_t_min   0.974
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