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C6H14N2O9S, monoclinic, P121/n1 (no. 14), a = 9.7758(6) Å, b = 6.6101(4) Å, c = 16.9378(9) Å, 0 = 96.121(3)°, V = 1088.3 Å, Z = 4, Rgt(F) = 0.030, wRref(F) = 0.084, T = 100 K. Source of material The title compound was synthesized in a glass autoclave by catalytic hydrogenation of 2,4-dinitro-1,3,5-benzenetriol [1] together with 2 equiv. H2SO4 in water (PtO2, p(H2) = 5 bar, 4 days, 298 K). After removal of the catalyst by filtration, single crystals could be obtained directly from the concentrated mother liquor by slow evaporation at 277 K. The composition of the compound was confirmed by elemental analysis. Experimental details All hydrogen atomic positions were taken from a difference Fourier map. They were refined with variable isotropic displacement parameters. Discussion In its diprotonated form, 2,4,6-trihydroxy-1,3-benzenediamine is not particularly sensitive to aerial oxidation. It represents an interesting building block for the preparation of cyclic polyaminopolyalcohols, a class of compounds which could be used as versatile metal complexing agents [2,3]. The crystal structure of the title compound can be described in terms of an extended, three dimensional network of hydrogen bonding. The following types of hydrogen bonds can be observed: i) two water molecules donate their hydrogen atoms exclusively to the sulfate oxygen atoms; ii) ammonium groups donate their hydrogen atoms either to a water molecule (O1W) or to the sulfate oxygen atoms; iii) phenolic hydroxy groups, acting only as hydrogen donors, donate their hydrogen atom either to sulfate oxygen atoms (O3, O5) or to the water molecule O2W (O1). Z. Kristallogr. NCS 223 (2008) 371-372 / DOI 10.1524/ncrs.2008.0162 371 © by Oldenbourg Wissenschaftsverlag, München Crystal: colorless needles, size 0.1 × 0.1 × 0.3 mm Wavelength: Mo K2 radiation (0.71073 Å) ': 3.46 cm−1 Diffractometer, scan mode: Bruker X8 Apex, Nonius Kappa CCD, φ/ω 2#max: 52° N(hkl)measured, N(hkl)unique: 7533, 2040 Criterion for Iobs, N(hkl)gt: Iobs > 2 "(Iobs), 1772 N(param)refined: 219 Programs: SHELXS-97 [4], SHELXL-97 [5] Table 1. Data collection and handling. H(1O) 4e −0.226(3) 0.589(5) 0.099(2) 0.06(1) H(2NA) 4e 0.055(2) 0.633(3) 0.210(2) 0.025(6) H(2NB) 4e 0.103(3) 0.481(4) 0.275(1) 0.033(6) H(2NC) 4e 0.087(2) 0.701(4) 0.293(1) 0.025(6) H(3O) 4e 0.026(3) 0.501(5) 0.416(2) 0.047(8) H(4NA) 4e −0.385(3) 0.631(4) 0.446(2) 0.040(7) H(4NB) 4e −0.243(3) 0.628(4) 0.483(1) 0.029(6) H(4NC) 4e −0.318(3) 0.431(4) 0.466(1) 0.034(7) O(5H) 4e −0.551(3) 0.590(4) 0.284(2) 0.030(7) H(6) 4e −0.404(2) 0.553(3) 0.180(1) 0.022(6) H(1WA) 4e −0.081(3) 0.651(5) −0.046(2) 0.047(9) H(1WB) 4e −0.008(3) 0.689(5) 0.024(2) 0.050(9) H(2WA) 4e −0.367(3) 0.638(4) −0.019(2) 0.046(8) H(2WB) 4e −0.443(4) 0.674(5) 0.042(2) 0.056(9) Table 2. Atomic coordinates and displacement parameters (in Å). Atom Site x y z Uiso  * Correspondence author (e-mail: hegetschweiler@mx.uni-saarland.de) Unauthenticated Download Date | 10/19/17 7:53 AM S(1) 4e 0.29722(4) 0.63408(7) 0.13154(2) 0.0105(3) 0.0155(2) 0.0113(2) −0.0003(2) 0.0024(2) 0.0003(2) O(6) 4e 0.1491(1) 0.6146(2) 0.10700(7) 0.0101(7) 0.0264(7) 0.0180(6) −0.0017(5) 0.0000(5) −0.0014(5) O(7) 4e 0.3188(1) 0.7226(2) 0.21236(7) 0.0148(7) 0.0199(7) 0.0140(6) −0.0003(5) 0.0016(5) −0.0017(5) O(8) 4e 0.3633(1) 0.4345(2) 0.13139(7) 0.0209(7) 0.0177(7) 0.0167(6) 0.0039(5) 0.0032(5) 0.0003(5) O(9) 4e 0.3607(1) 0.7697(2) 0.07566(7) 0.0188(7) 0.0233(7) 0.0156(6) −0.0045(6) 0.0026(6) 0.0041(5) C(1) 4e −0.1941(2) 0.5711(3) 0.2117(1) 0.016(1) 0.0121(8) 0.0129(8) 0.0004(7) 0.0031(7) 0.0007(6) O(1) 4e −0.1531(1) 0.5723(2) 0.13747(8) 0.0154(8) 0.0284(8) 0.0120(6) 0.0006(6) 0.0046(6) 0.0013(5) C(2) 4e −0.0934(2) 0.5789(3) 0.2756(1) 0.0091(9) 0.0131(8) 0.0163(9) 0.0006(7) 0.0032(7) 0.0006(7) N(2) 4e 0.0512(2) 0.6026(3) 0.26202(9) 0.0110(8) 0.0184(8) 0.0132(8) −0.0009(7) 0.0033(6) 0.0001(6) C(3) 4e −0.1284(2) 0.5737(3) 0.3531(1) 0.013(1) 0.0101(8) 0.0139(8) 0.0011(7) 0.0006(7) −0.0001(6) O(3) 4e −0.0333(1) 0.5871(2) 0.41740(7) 0.0117(7) 0.0208(7) 0.0133(6) 0.0013(6) −0.0012(5) −0.0005(5) C(4) 4e −0.2668(2) 0.5681(3) 0.3650(1) 0.015(1) 0.0147(9) 0.0114(8) −0.0004(7) 0.0047(7) 0.0013(7) N(4) 4e −0.3069(2) 0.5680(3) 0.44544(9) 0.0121(8) 0.0197(9) 0.0134(8) 0.0007(7) 0.0034(7) 0.0001(6) C(5) 4e −0.3683(2) 0.5624(3) 0.3014(1) 0.0107(9) 0.0131(8) 0.0182(9) 0.0000(7) 0.0025(7) 0.0015(7) O(5) 4e −0.4996(1) 0.5498(2) 0.31989(8) 0.0089(7) 0.0355(8) 0.0150(7) −0.0004(6) 0.0012(6) 0.0036(6) C(6) 4e −0.3325(2) 0.5626(3) 0.2244(1) 0.012(1) 0.0160(9) 0.0138(8) 0.0005(7) −0.0002(7) 0.0004(7) O(1W) 4e −0.0534(2) 0.7429(2) −0.01511(9) 0.0220(8) 0.0206(7) 0.0188(7) 0.0004(6) 0.0028(6) 0.0002(6) O(2W) 4e −0.3625(2) 0.6548(2) 0.03082(8) 0.0201(9) 0.0383(9) 0.0144(7) 0.0091(7) 0.0004(6) −0.0032(6) Table 3. Atomic coordinates and displacement parameters (in Å). Atom Site x y z U11 U22 U33 U12 U13 U23 Acknowledgment. We thank Dr. Volker Huch for the collection of the data.

Crystal structure of 2,4,6-trihydroxy-1,3-benzenediaminium sulfate dihydrate, [C 6 H 10 N 2 O 3 ][SO 4 ] ·2H 2 O