Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate
Nimthong, Ruthairat; Chamchong, Siva; Pakawatchai, Chaveng; Mokhagul, Jedsada; Wattanakanjana, Yupa; Acta Crystallographica Section E 69 (2013) o1266–o1267; doi:10.1107/S1600536813019223

data_2238447
_publ_section_title
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 Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1266
_journal_page_last               o1267
_journal_paper_doi               10.1107/S1600536813019223
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C4 H8 N5 +, S O4 2-, 5H2 O'
_chemical_formula_moiety         '2(C4 H8 N5 +), O4 S 2-, 5(H2 O)'
_chemical_formula_sum            'C8 H26 N10 O9 S'
_chemical_formula_weight         438.45
_chemical_name_systematic
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Bis(2,4,6-triaminopyrimidin-1-ium) sulfate pentahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2012
_cell_angle_alpha                100.843(2)
_cell_angle_beta                 110.596(2)
_cell_angle_gamma                92.096(2)
_cell_formula_units_Z            4
_cell_length_a                   10.6571(7)
_cell_length_b                   13.2482(9)
_cell_length_c                   15.0132(10)
_cell_measurement_reflns_used    1991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1166
_cell_measurement_theta_min      2.9283
_cell_volume                     1936.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008) and SHELXLE (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.066
_diffrn_reflns_theta_min         1.484
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.4094P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                5782
_reflns_number_total             9354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2755.cif
_cod_data_source_block           I
_cod_database_code               2238447
_cod_database_fobs_code          2238447
_shelx_hkl_checksum              16005
_shelx_res_checksum              40738
_shelxl_version_number           .000002012