Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate
Soudani, Sarra; Wenger, Emmanuel; Jelsch, Christian; Ben Nasr, Cherif; Acta Crystallographica Section E 70 (2014) o747–o748; doi:10.1107/S1600536814012513

data_2239630
_publ_section_title
;
 Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate
 monohydrate
;
_journal_coeditor_code           BG2531
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o747
_journal_page_last               o748
_journal_paper_doi               10.1107/S1600536814012513
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '2C5 H8 N3 O +, S O4 2-, H2 O'
_chemical_formula_moiety         '2(C5 H8 N3 O +), O4 S 2-, H2 O'
_chemical_formula_sum            'C10 H18 N6 O7 S'
_chemical_formula_weight         366.36
_chemical_name_systematic
;
Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.480(5)
_cell_angle_beta                 91.009(7)
_cell_angle_gamma                98.906(5)
_cell_formula_units_Z            2
_cell_length_a                   6.797(5)
_cell_length_b                   10.339(6)
_cell_length_c                   12.110(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.44
_cell_measurement_theta_min      2.19
_cell_volume                     768.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5784
_diffrn_reflns_theta_full        33.05
_diffrn_reflns_theta_max         33.05
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.352
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0806
_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^)+(0.0440P)^2^+0.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                5347
_reflns_number_total             5784
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2531sup1.cif
_cod_data_source_block           I
_cod_database_code               2239630
_cod_database_fobs_code          2239630