5-Aminotetrazolium nitrate was synthesized in high yield and characterized using Raman and multinuclear NMR spectroscopy ( 1 H, 13 C, 15 N). The molecular structure of 5-aminotetrazolium nitrate in the crystalline state was determined by X-ray crystallography: monoclinic, P 2 1 /c, a ¼ 1. 05493(8) The thermal stability of 5-aminotetrazolium nitrate was determined using differential scanning calorimetry; the compound decomposes at 167 8C. The enthalpy of combustion (D comb H) of 5-aminotetrazolium nitrate ([CH 4 N 5 ] þ [NO 3 ] À ) was determined experimentally using oxygen bomb calorimetry:The standard enthalpy of formation (D f H8) of [CH 4 N 5 ] þ [NO 3 ] À was obtained on the basis of quantum chemical computations at the electron-correlated ab initio MP2 (second order Møller-Plesset perturbation theory) level of theory using a correlation consistent double-zeta basis set (cc-pVTZ): D f H8([CH 4 N 5 ] þ [NO 3 ] À (s)) ¼ þ 87 kJ mol À1 ¼ þ 586 kJ kg À1 . The detonation velocity (D) and the detonation pressure (P) of 5aminotetrazolium nitrate were calculated using the empirical equations by Kamlet and Jacobs: D([CH 4 N 5 ] þ [NO 3 ] À ) ¼ 8.90 mm ms À1 and P([CH 4 N 5 ] þ [NO 3 ] À ) ¼ 35.7 GPa.Figure 1. Molecular structure of 5-aminotetrazolium nitrate in the crystalline state (ORTEP plot, 50% probability).

-011Crystal Structures of (PPh 3 ) 2 Pd(N 3 ) 2 (I), (-As revealed by single crystal XRD, compounds (PPh

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The single crystal X-ray structure determinations are reported for [Ph 4 As][Au(N 3 ) 4 ] (1) and Ph 3 PAuN 3 (2). Compound 1 is an ionic species with a ªwindmillº shaped anion. It crystallizes in the monoclinic space group C2/c, a = 18.396(2), b = 6.2492(4), c = 23.555(2) A Ê ; b = 107.98(1)°, Z = 4, R1 (all data) = 0.0227, wR2 = 0.0374. The lattice parameters of compound 2, which crystallizes in the orthorhombic space group P2 1 2 1 2 1 , are a = 10.9252(1), b = 11.5642(1), c = 13.0993(1) A Ê ; Z = 4, R1 (all data) = 0.0176, wR = 0.0334.The experimentally obtained X-ray data and vibrational frequencies of both compounds were compared with those calculated at B3LYP/LANL2DZ and B3LYP/SDD level of theory and for 1 also at the MP2/SDD level. Einkristallro È ntgenstrukturanalyse und ab Initio Rechnungen von Tetraphenylarsoniumtetraazidoaurat(III) und Azido(triphenylphosphin)gold(I) Inhaltsu È bersicht. Die Einkristallro È ntgenstrukturanalysen von [Ph 4 As][Au(N 3 ) 4 ](1) und Ph 3 PAuN 3 (2) werden beschrieben. 1 ist eine ionische Verbindung nit einem ¹Windradª-fo È rmigen Anion. Sie kristallisiert in der monoklinen Raumgruppe C2/c, a = 18.396(2), b = 6.2492(4), c = 23.555(2) A Ê ; b = 107.98(1)°, Z = 4, R1 (alle Daten) = 0.0227, wR2 = 0.0374. Die Gitterparameter von Verbindung 2, welche in der orthorhombischen Raumgruppe P2 1 2 1 2 1 kristallisiert, sind a = 10.9252(1), b = 11.5642(1), c = 13.0993(1) A Ê ; Z = 4, R1 (alle Daten) = 0.0176, wR2 = 0.0334. Die experimentell beobachteten Ro È ntgendaten und die Schwingungsfrequenzen beider Verbindungen werden mit denen auf B3LYP/LANL2DZ-und B3LYP/ SDD-Niveau und fu È r 1 auch auf MP2/SDD-Niveau berechneten Daten verglichen.

The lithiation of potassium triisopropylsilylphosphanide yields the corresponding phosphanediide. The subsequent metathesis reaction with SrI(2) and BaI(2) in the presence of hexamethyldisiloxane gives hexalithium hexapotassium strontium hexakis(triisopropylsilylphosphanediide)bis(trimethylsilanolate) (1) and the corresponding barium derivative (2), respectively. The alkaline earth metal atoms are surrounded octahedrally by the phosphanediide ligands. Six P(3) faces of the octahedron are capped by the K atoms, and the P-P edges of two opposite P(3) faces are bridged by the lithium atoms. The Li cations are also bonded to the Me(3)SiO substituents giving a coordination number of three for the alkali metals.