2-Amino-4,6-dimethoxypyrimidin-1-ium <i>p</i>-toluenesulfonate
Gomathi, Sundaramoorthy; Muthiah, Packianathan Thomas; Acta Crystallographica Section E 67 (2011) o2679–o2680; doi:10.1107/S160053681103755X

data_2231985
_publ_section_title
;
 2-Amino-4,6-dimethoxypyrimidin-1-ium <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           LH5333
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2679
_journal_page_last               o2680
_journal_paper_doi               10.1107/S160053681103755X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H10 N3 O2 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C6 H10 N3 O2 +, C7 H7 O3 S -'
_chemical_formula_sum            'C13 H17 N3 O5 S'
_chemical_formula_weight         327.37
_chemical_name_systematic
;
2-Amino-4,6-dimethoxypyrimidin-1-ium <i>p</i>-toluenesulfonate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2116(2)
_cell_length_b                   12.1422(2)
_cell_length_c                   8.34970(10)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      1.7
_cell_volume                     1542.21(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009) and POV-RAY (Cason, 2004)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35029
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        31.87
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983) 2449, Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0621P)^2^+0.0019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4257
_reflns_number_total             5264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5333.cif
_cod_data_source_block           I
_cod_database_code               2231985
_cod_database_fobs_code          2231985