FIRST EXAMPLE OF CRYSTAL STRUCTURE OF THE NITROSORUTHENIUM(II) TRINITRATO COMPLEX
V. A. Vorobyev1,2, V. A. Emelyanov1,2, I. A. Baidina1, D. A. Piryazev1,2
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: рутений, нитрозокомплексы, нитратокомплексы, амминокомплексы, отработанное ядерное топливо, рентгеноструктурный анализ, расчеты DFT, ruthenium, nitrosyl complexes, nitrato complexes, ammine complexes, spent nuclear fuel, single crystal X-ray diffraction analysis, DFT calculations
Abstract
Single crystal X-ray diffraction is used to study the nitrosoruthenium mer- trinitrato complex [RuNO(NH3)2(NO3)3]. The crystallographic data for H6N6O10Ru are as follows: a = 7.6477(1) Å, b = 10.8404(2) Å, c = 24.0168(6) Å, a = b = g = 90°, V = 1991.09(7) Å3, Z = 8, d calc = 2/338 g/cm3, space group Р 212121. The structure is formed of two structurally non-equivalent uncharged mer- [RuNO(NH3)2(NO3)3] complexes. The complex crystallizes as yellow needles or orange powder belonging to the orthorhombic system. The substance is poorly soluble in water, ethanol, and acetone, stable in dark storage. The comparisons with the EXAFS data for this complex and the theoretical DFT calculations with different functionals are performed.
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