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_2015963
_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 +, C4 H5 O6 -, C6 H9 N3 O2'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C4 H5 O6 -, C6 H9 N3 O2'
_chemical_formula_sum            'C16 H24 N6 O10'
_chemical_formula_weight         460.41
_chemical_name_systematic
;
2-amino-4,6-dimethoxypyrimidinium hydrogen L-tartrate
2-amino-4,6-dimethoxypyrimidine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3245(2)
_cell_length_b                   15.8349(6)
_cell_length_c                   8.9264(3)
_cell_measurement_reflns_used    2378
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     998.85(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13297
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.696
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_coef       0.134(10)
_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   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0752P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2122
_reflns_number_total             2378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob3031.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015963
_cod_database_fobs_code          2015963