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_2021705
_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'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
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_cell_angle_beta                 96.52(2)
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_cell_length_a                   6.1156(18)
_cell_length_b                   13.754(2)
_cell_length_c                   10.0367(19)
_cell_measurement_reflns_used    1835
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_cell_volume                     838.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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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>)
;
_diffrn_ambient_temperature      20.0
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
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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_diffrn_reflns_av_unetI/netI     0.0876
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
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_exptl_crystal_size_mid          0.11
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_refine_ls_number_reflns         3467
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.2923
_reflns_number_gt                2207
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_reflns_threshold_expression     'I > 2\s(I)'
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