2,6-Diamino-9<i>H</i>-purine monohydrate and bis(2,6-diamino-9<i>H</i>-purin-1-ium) 2-(2-carboxylatophenyl)acetate heptahydrate: two simple structures with very complex hydrogen-bonding schemes
Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 66 (2010) o547–o552; doi:10.1107/S0108270110035985

data_2017792
_publ_section_title
;
 2,6-Diamino-9<i>H</i>-purine monohydrate and
 bis(2,6-diamino-9<i>H</i>-purin-1-ium) 2-(2-carboxylatophenyl)acetate
 heptahydrate: two simple structures with very complex hydrogen-bonding
 schemes
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o547
_journal_page_last               o552
_journal_paper_doi               10.1107/S0108270110035985
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C5 H6 N6 , H2 O'
_chemical_formula_moiety         'C5 H6 N6 , H2 O'
_chemical_formula_sum            'C5 H8 N6 O'
_chemical_formula_weight         168.17
_chemical_name_systematic
;
2,6-Diamino-9<i>H</i>-purine 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           SHELXL97
_cell_angle_alpha                99.089(4)
_cell_angle_beta                 98.029(3)
_cell_angle_gamma                101.331(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9331(15)
_cell_length_b                   7.1079(16)
_cell_length_c                   7.5564(17)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.12
_cell_volume                     354.89(14)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2992
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0622P)^2^+0.1765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                1280
_reflns_number_total             1521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3149.cif
_cod_data_source_block           I
_cod_database_code               2017792
_cod_database_fobs_code          2017792