Molecular tapes in the structure of isoguaninium chloride
Budniak, Urszula Anna; Dominiak, Paulina Maria; Acta Crystallographica Section C 74 (2018) 108–112; doi:10.1107/S2053229617017685

data_2020995
_publ_section_title
;
 Molecular tapes in the structure of isoguaninium chloride
;
_journal_coeditor_code           LY3059
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              108
_journal_page_last               112
_journal_paper_doi               10.1107/S2053229617017685
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C5 H6 N5 O +, Cl -'
_chemical_formula_moiety         'C5 H6 N5 O +, Cl -'
_chemical_formula_sum            'C5 H6 Cl N5 O'
_chemical_formula_weight         187.60
_chemical_name_common            'Isoguanine hydrochloride'
_chemical_name_systematic
;
6-Amino-2-oxo-1<i>H</i>,7<i>H</i>-purin-3-ium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
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;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
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_cell_length_a                   14.0359(6)
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_cell_length_c                   7.7026(3)
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_cell_measurement_theta_min      4.4750
_cell_volume                     1478.68(10)
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;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
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CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
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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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SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
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'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1322
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -0.600
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1497P)^2^+0.6578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                4803
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2020995
_cod_database_fobs_code          2020995
_shelx_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.701