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_2017793
_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          '2C5 H7 N6 + , C9 H6 O4 2- , 7H2 O'
_chemical_formula_moiety         '2C5 H7 N6 + , C9 H6 O4 2- , 7H2 O'
_chemical_formula_sum            'C19 H34 N12 O11'
_chemical_formula_weight         606.58
_chemical_name_systematic
;
bis(2,6-diamino-9<i>H</i>-purin-1-ium) 2-(2-carboxylatophenyl)acetate
heptahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.833(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.928(2)
_cell_length_b                   31.393(8)
_cell_length_c                   10.091(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.87
_cell_volume                     2828.0(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.933
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23079
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.5016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                3511
_reflns_number_total             6234
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3149.cif
_cod_data_source_block           II
_cod_original_cell_volume        2828.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017793
_cod_database_fobs_code          2017793