#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2005312
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2020
_journal_page_last              2022
_publ_section_title
;
Bis(2,4-diaminopyrimidinium) Sulfate Monohydrate,
        2C~4~H~7~N~4~^+^.SO~4~^2-^.H~2~O\\dag
\\dag Abstract of this paper was presented in the National Seminar on
Crystallography, Madras University, India, 15-17th December, 1993.
;
_chemical_formula_moiety        'C8 H16 N8 O5 S'
_chemical_formula_sum          'C8 H16 N8 O5 S'
_chemical_formula_weight        336.35
_symmetry_cell_setting          monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
        'x, y, z'
        'x-1/2, -y+1/2, z'
        '-x, -y, -z'
        '-x+1/2, y-1/2, -z'
_cell_length_a                  20.992(2)
_cell_length_b                  6.948(1)
_cell_length_c                  10.083(1)
_cell_angle_alpha               90
_cell_angle_beta                102.15(1)
_cell_angle_gamma               90
_cell_volume                    1437.7(3)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.554
_exptl_crystal_density_meas     1.553
_cell_measurement_temperature   293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1      1       .1729(1)
                        -0.1598(3)
                                .2899(2)
                                        .0376(5)
H1      1       .214    -0.1835 .3133   .038
C2      1       .1465(1)
                        -0.1069(4)
                                .1601(2)
                                        .0325(5)
N3      1       .08319(9)
                        -.0639(3)
                                .1193(2)
                                        .0336(5)
C4      1       .0452(1)
                        -.0811(4)
                                .2113(3)
                                        .0347(5)
C5      1       .0708(1)
                        -0.1370(4)
                                .3475(3)
                                        .0404(6)
H5      1       .0442   -0.1468 .4103   .04
C6      1       .1347(1)
                        -0.1752(4)
                                .3825(3)
                                        .0397(6)
H6      1       .1531   -0.2127 .4708   .04
N2      1       .1855(1)
                        -.0987(4)
                                .0730(2)
                                        .0428(6)
H21     1       .1703   -0.0656 -0.0098 .043
H22     1       .2262   -0.1263 .0991   .043
N4      1       -.0174(1)
                        -.0413(4)
                                .1709(2)
                                        .0455(6)
H41     1       -0.0326 -0.0058 .0886   .046
H42     1       -0.0429 -0.0507 .227    .046
S       1       .16068(3)
                        .18881(9)
                                -0.28748(5)
                                        .0310(2)
O1      1       .20196(9)
                        .1904(3)
                                -0.3895(2)
                                        .0418(5)
O2      1       .17984(9)
                        .3535(3)
                                -0.1956(2)
                                        .0446(5)
O3      1       .1698(1)
                        .0103(3)
                                -0.2098(2)
                                        .0488(5)
O4      1       .09222(8)
                        .2087(3)
                                -0.3568(2)
                                        .0453(5)
N1'     1       .1411(1)
                        .3334(4)
                                .3566(2)
                                        .0410(5)
H1'     1       .1525   .3025   .4409   .041
C2'     1       .0771(1)
                        .3730(4)
                                .3006(2)
                                        .0337(5)
N3'     1       .0574(1)
                        .4218(3)
                                .1709(2)
                                        .0334(5)
C4'     1       .1018(1)
                        .4244(4)
                                .0929(2)
                                        .0345(5)
C5'     1       .1692(1)
                        .3864(5)
                                .1468(3)
                                        .0439(6)
H5'     1       .1999   .3915   .0924   .044
C6'     1       .1863(1)
                        .3435(4)
                                .2785(3)
                                        .0444(6)
H6'     1       .2298   .3197   .3176   .045
N2'     1       .0352(1)
                        .3606(4)
                                .3813(2)
                                        .0450(6)
H2'1    1       -0.0054 .3839   .35     .045
H2'2    1       .0485   .3286   .4648   .045
N4'     1       .0824(1)
                        .4670(4)
                                -.0372(2)
                                        .0457(6)
H4'1    1       .0421   .4925   -0.0701 .046
H4'2    1       .1101   .4694   -0.089  .046
OW      1       .1066(1)
                        -0.3231(3)
                                .6734(2)
                                        .0591(6)
HW1     1       .112    -0.2379 .7432   .059
HW2     1       .1329   -0.4203 .712    .059