Bis(2,4-diamino-6-oxopyrimidinium) sulfate monohydrate
Packianathan Thomas Muthiah; Madhukar Hemamalini; Gabriele Bocelli; Andrea Cantoni; Acta Crystallographica Section E 60 (2004) o2038–o2040; doi:10.1107/S1600536804025747

data_2204510
_publ_section_title
;
 Bis(2,4-diamino-6-oxopyrimidinium) sulfate monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2038
_journal_page_last               o2040
_journal_paper_doi               10.1107/S1600536804025747
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '2C4 H7 N4 O +, O4 S 2-, H2 O'
_chemical_formula_moiety         '2C4 H7 N4 O +, O4 S 2-, H2 O'
_chemical_formula_structural     '2C4 H7 N4 O +, O4 S 2-, H2 O'
_chemical_formula_sum            'C8 H16 N8 O7 S'
_chemical_formula_weight         368.36
_chemical_name_common            'Diaminopyrimidinium sulfate monohydrate'
_chemical_name_systematic
;
Bis(2,4-diamino-6-oxopyrimidinium) sulfate 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   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.014(3)
_cell_length_b                   6.568(2)
_cell_length_c                   15.330(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      1.42
_cell_volume                     1448.0(6)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'FEBO (Belleti, 1996)'
_computing_data_reduction        'MolEN '
_computing_molecular_graphics    'PLATON (Spek, 1997)'
_computing_publication_material  'PLATON '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2811
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0754
_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^)+(0.1166P)^2^+5.4696P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                2210
_reflns_number_total             2715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204510
_cod_database_fobs_code          2204510