#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005312
loop_
_publ_author_name
'Gomes, A. C.'
'Biswas, G.'
'Pain (Biswas), S.'
'Ghosh, S.'
'Ghosh, D.'
'Iitaka, Y.'
'Banerjee, A.'
_publ_section_title
;
 Bis(2,4-diaminopyrimidinium) Sulfate Monohydrate,
 2C~4~H~7~N~4~^+^.SO~4~^2{-^}.H~2~O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2020
_journal_page_last               2022
_journal_paper_doi               10.1107/S0108270195009656
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H16 N8 O5 S'
_chemical_formula_sum            'C8 H16 N8 O5 S'
_chemical_formula_weight         336.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'SHELX86 (Sheldrick, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 102.15(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.992(2)
_cell_length_b                   6.948(1)
_cell_length_c                   10.083(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     1437.7(3)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2762
_diffrn_reflns_theta_max         77.8
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      1.553
_exptl_crystal_description       'thick prism'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.776
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_obs          0.0549
_refine_ls_shift/esd_max         0.070
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+1.0623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1631
_refine_ls_wR_factor_obs         0.1514
_reflns_number_observed          2561
_reflns_number_total             2636
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            vj1008.cif
_cod_data_source_block           vj1008a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+1.0623P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+1.0623P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005312
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'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0293(10) 0.0489(13) 0.0334(10) 0.0063(9) 0.0040(8) 0.0044(9)
C2 0.0278(11) 0.0363(13) 0.0334(11) 0.0022(10) 0.0062(9) 0.0015(10)
N3 0.0253(9) 0.0436(12) 0.0325(10) 0.0004(8) 0.0072(8) 0.0029(9)
C4 0.0308(11) 0.0376(13) 0.0378(12) -0.0040(10) 0.0115(9) -0.0010(10)
C5 0.0420(13) 0.047(2) 0.0367(13) -0.0044(12) 0.0177(11) -0.0001(12)
C6 0.0437(14) 0.0456(15) 0.0296(12) 0.0020(12) 0.0072(10) 0.0034(11)
N2 0.0276(10) 0.066(2) 0.0354(11) 0.0092(10) 0.0089(8) 0.0101(11)
N4 0.0266(10) 0.067(2) 0.0446(12) -0.0018(11) 0.0122(9) 0.0046(12)
S 0.0238(3) 0.0436(4) 0.0255(3) -0.0021(2) 0.0049(2) 0.0043(2)
O1 0.0333(9) 0.0642(13) 0.0302(9) 0.0000(8) 0.0119(7) 0.0034(8)
O2 0.0346(9) 0.0546(12) 0.0444(10) -0.0016(8) 0.0078(8) -0.0092(9)
O3 0.0493(11) 0.0531(13) 0.0419(10) -0.0018(9) 0.0050(9) 0.0165(9)
O4 0.0230(8) 0.0736(14) 0.0362(9) -0.0021(9) -0.0007(7) 0.0111(9)
N1' 0.0399(12) 0.0486(13) 0.0307(10) -0.0011(10) -0.0007(9) 0.0068(9)
C2' 0.0374(12) 0.0344(13) 0.0274(11) -0.0016(10) 0.0027(9) 0.0026(10)
N3' 0.0338(10) 0.0417(12) 0.0245(9) 0.0003(9) 0.0057(8) 0.0019(8)
C4' 0.0351(12) 0.0378(13) 0.0310(11) -0.0019(10) 0.0079(9) -0.0005(10)
C5' 0.0347(13) 0.054(2) 0.0450(14) 0.0003(12) 0.0122(11) 0.0020(13)
C6' 0.0337(13) 0.050(2) 0.0469(15) 0.0011(12) 0.0019(11) 0.0028(13)
N2' 0.0441(12) 0.064(2) 0.0274(10) -0.0009(11) 0.0075(9) 0.0088(11)
N4' 0.0397(11) 0.070(2) 0.0288(10) 0.0014(11) 0.0113(9) 0.0049(11)
OW 0.0651(15) 0.0551(14) 0.0540(13) 0.0036(11) 0.0055(11) 0.0031(10)
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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
N1 1 .1729(1) -0.1598(3) .2899(2) .0376(5) Uani d N
H1 1 .214 -0.1835 .3133 .038 Uiso d H
C2 1 .1465(1) -0.1069(4) .1601(2) .0325(5) Uani d C
N3 1 .08319(9) -.0639(3) .1193(2) .0336(5) Uani d N
C4 1 .0452(1) -.0811(4) .2113(3) .0347(5) Uani d C
C5 1 .0708(1) -0.1370(4) .3475(3) .0404(6) Uani d C
H5 1 .0442 -0.1468 .4103 .04 Uiso d H
C6 1 .1347(1) -0.1752(4) .3825(3) .0397(6) Uani d C
H6 1 .1531 -0.2127 .4708 .04 Uiso d H
N2 1 .1855(1) -.0987(4) .0730(2) .0428(6) Uani d N
H21 1 .1703 -0.0656 -0.0098 .043 Uiso d H
H22 1 .2262 -0.1263 .0991 .043 Uiso d H
N4 1 -.0174(1) -.0413(4) .1709(2) .0455(6) Uani d N
H41 1 -0.0326 -0.0058 .0886 .046 Uiso d H
H42 1 -0.0429 -0.0507 .227 .046 Uiso d H
S 1 .16068(3) .18881(9) -0.28748(5) .0310(2) Uani d S
O1 1 .20196(9) .1904(3) -0.3895(2) .0418(5) Uani d O
O2 1 .17984(9) .3535(3) -0.1956(2) .0446(5) Uani d O
O3 1 .1698(1) .0103(3) -0.2098(2) .0488(5) Uani d O
O4 1 .09222(8) .2087(3) -0.3568(2) .0453(5) Uani d O
N1' 1 .1411(1) .3334(4) .3566(2) .0410(5) Uani d N
H1' 1 .1525 .3025 .4409 .041 Uiso d H
C2' 1 .0771(1) .3730(4) .3006(2) .0337(5) Uani d C
N3' 1 .0574(1) .4218(3) .1709(2) .0334(5) Uani d N
C4' 1 .1018(1) .4244(4) .0929(2) .0345(5) Uani d C
C5' 1 .1692(1) .3864(5) .1468(3) .0439(6) Uani d C
H5' 1 .1999 .3915 .0924 .044 Uiso d H
C6' 1 .1863(1) .3435(4) .2785(3) .0444(6) Uani d C
H6' 1 .2298 .3197 .3176 .045 Uiso d H
N2' 1 .0352(1) .3606(4) .3813(2) .0450(6) Uani d N
H2'1 1 -0.0054 .3839 .35 .045 Uiso d H
H2'2 1 .0485 .3286 .4648 .045 Uiso d H
N4' 1 .0824(1) .4670(4) -.0372(2) .0457(6) Uani d N
H4'1 1 .0421 .4925 -0.0701 .046 Uiso d H
H4'2 1 .1101 .4694 -0.089 .046 Uiso d H
OW 1 .1066(1) -0.3231(3) .6734(2) .0591(6) Uani d O
HW1 1 .112 -0.2379 .7432 .059 Uiso d H
HW2 1 .1329 -0.4203 .712 .059 Uiso d H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 N1 C2 120.2(2)
C6 N1 H1 119.9(2)
C2 N1 H1 119.9(2)
N2 C2 N3 120.0(2)
N2 C2 N1 117.7(2)
N3 C2 N1 122.3(2)
C2 N3 C4 117.4(2)
N4 C4 N3 117.6(2)
N4 C4 C5 120.3(2)
N3 C4 C5 122.1(2)
C6 C5 C4 117.5(2)
C6 C5 H5 121.2(3)
C4 C5 H5 121.3(3)
C5 C6 N1 120.5(2)
C5 C6 H6 119.8(3)
N1 C6 H6 119.7(3)
C2 N2 H21 120.0(2)
C2 N2 H22 120.0(2)
H21 N2 H22 120.0(2)
C4 N4 H41 120.1(2)
C4 N4 H42 120.0(3)
H41 N4 H42 119.9(2)
O3 S O4 109.95(12)
O3 S O2 109.57(12)
O4 S O2 109.69(12)
O3 S O1 110.51(12)
O4 S O1 109.06(11)
O2 S O1 108.03(11)
C6' N1' C2' 119.7(2)
C6' N1' H1' 120.2(2)
C2' N1' H1' 120.1(3)
N2' C2' N3' 120.9(2)
N2' C2' N1' 117.0(2)
N3' C2' N1' 122.0(2)
C2' N3' C4' 118.1(2)
N4' C4' N3' 118.6(2)
N4' C4' C5' 119.4(2)
N3' C4' C5' 121.9(2)
C6' C5' C4' 117.1(2)
C6' C5' H5' 121.4(3)
C4' C5' H5' 121.4(3)
C5' C6' N1' 121.0(2)
C5' C6' H6' 119.7(3)
N1' C6' H6' 119.3(3)
C2' N2' H2'1 120.0(2)
C2' N2' H2'2 120.1(3)
H2'1 N2' H2'2 119.9(3)
C4' N4' H4'1 120.0(2)
C4' N4' H4'2 120.1(2)
H4'1 N4' H4'2 119.9(2)
HW1 OW HW2 100.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C6 1.357(3)
N1 C2 1.361(3)
N1 H1 0.861(2)
C2 N2 1.323(3)
C2 N3 1.339(3)
N3 C4 1.350(3)
C4 N4 1.320(3)
C4 C5 1.420(4)
C5 C6 1.341(4)
C5 H5 0.931(2)
C6 H6 0.931(3)
N2 H21 0.860(2)
N2 H22 0.860(2)
N4 H41 0.860(2)
N4 H42 0.861(2)
S O3 1.458(2)
S O4 1.466(2)
S O2 1.475(2)
S O1 1.478(2)
N1' C6' 1.356(4)
N1' C2' 1.371(3)
N1' H1' 0.860(2)
C2' N2' 1.319(3)
C2' N3' 1.330(3)
N3' C4' 1.340(3)
C4' N4' 1.322(3)
C4' C5' 1.431(4)
C5' C6' 1.334(4)
C5' H5' 0.931(3)
C6' H6' 0.930(3)
N2' H2'1 0.861(2)
N2' H2'2 0.859(2)
N4' H4'1 0.861(2)
N4' H4'2 0.860(2)
OW HW1 0.908(2)
OW HW2 0.906(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21138174
2 PubChem 139055123