Water-induced pseudo-quadruple hydrogen-bonding motifs in xanthine–inorganic acid complexes
Sridhar, Balasubramanian; Acta Crystallographica Section C 67 (2011) o382–o386; doi:10.1107/S0108270111036493

data_2018241
_publ_section_title
;
 Water-induced pseudo-quadruple hydrogen-bonding motifs in
 xanthine--inorganic acid complexes
;
_journal_coeditor_code           DN3164
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o382
_journal_page_last               o386
_journal_paper_doi               10.1107/S0108270111036493
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C5 H5 N4 O2 +, N O3 -, H2 O'
_chemical_formula_moiety         'C5 H5 N4 O2 +, N O3 -, H2 O'
_chemical_formula_sum            'C5 H7 N5 O6'
_chemical_formula_weight         233.16
_chemical_name_common            'Xanthinium nitrate hydrate'
_chemical_name_systematic
;
2,6-dioxo-1,2,3,6-tetrahydro-9<i>H</i>-purin-7-ium nitrate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.248(2)
_cell_angle_beta                 80.800(2)
_cell_angle_gamma                75.657(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0416(7)
_cell_length_b                   7.4621(10)
_cell_length_c                   12.1396(16)
_cell_measurement_reflns_used    3003
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.84
_cell_volume                     432.74(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4689
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                1672
_reflns_number_total             1801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3164.cif
_cod_data_source_block           I
_cod_database_code               2018241
_cod_database_fobs_code          2018241