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_2015961
_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 H5 O3 -, H2 O'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C7 H5 O3 -, H2 O'
_chemical_formula_sum            'C13 H17 N3 O6'
_chemical_formula_weight         311.30
_chemical_name_systematic
;
2-amino-4,6-dimethoxypyrimidinium 4-hydroxybenzoate monohydrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 93.631(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9710(2)
_cell_length_b                   10.9014(3)
_cell_length_c                   18.3749(6)
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1393.57(7)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12896
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.646
_refine_ls_extinction_coef       0.053(5)
_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   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0837P)^2^+0.1403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                2415
_reflns_number_total             3172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015961
_cod_database_fobs_code          2015961