Hydrogen-bonded supramolecular motifs in 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate, 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate monohydrate and 2-amino-4,6-dimethoxypyrimidinium hydrogen (2<i>R</i>,3<i>R</i>)-tartrate 2-amino-4,6-dimethoxypyrimidine
Kaliyaperumal Thanigaimani; Packianathan Thomas Muthiah; Daniel E. Lynch; Acta Crystallographica Section C 63 (2007) o295–o300; doi:10.1107/S0108270107005677

data_2015962
_publ_section_title
;
 Hydrogen-bonded supramolecular motifs in
 2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate,
 2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate
 monohydrate and 2-amino-4,6-dimethoxypyrimidinium hydrogen
 (2<i>R</i>,3<i>R</i>)-tartrate 2-amino-4,6-dimethoxypyrimidine
;
_journal_coeditor_code           OB3031
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o295
_journal_page_last               o300
_journal_paper_doi               10.1107/S0108270107005677
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H10 N3 O2 +, C7 H4 N O4 -, H2 O'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C7 H4 N O4 -, H2 O'
_chemical_formula_sum            'C13 H16 N4 O7'
_chemical_formula_weight         340.30
_chemical_name_systematic
;
2-amino-4,6-dimethoxypyrimidinium 6-carboxypyridine-2-carboxylate 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
_cell_angle_alpha                82.558(5)
_cell_angle_beta                 88.133(4)
_cell_angle_gamma                75.075(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8247(6)
_cell_length_b                   7.9273(5)
_cell_length_c                   14.4038(10)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     746.63(10)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14555
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.622
_refine_ls_extinction_coef       0.090(13)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3384
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0644
_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^)+(0.1080P)^2^+0.0561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                2397
_reflns_number_total             3384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3031.cif
_cod_data_source_block           II
_cod_database_code               2015962
_cod_database_fobs_code          2015962