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By reaction of [B 6 H 6 ] 2-  with a solution of (SCN) 2  in dichloromethane in the presence of solid KOH the hexaisothiocyanatodiborate anion [B 2 (NCS) 6 ] 2-  is formed and can be isolated by fractionated crystallization. The crystal structure of (PNP) 2 [B 2 (NCS) 6 ] has been determined by single crystal X-ray diffraction analysis; triclinic space group P1̄ with a=12,282(5), b=12,416(5), c=14,155(5)Å, a=68,36(5), β=70,59(5), γ=80,93(5)°.The [B 2 (NCS) 6 ] 2-  anion reveals a staggered conformation with nearly local D 3d  symmetry and a B-B bond length of 1,73(2) Å. Using the crystallographic data a normal coordinate analysis has been performed. With a set of 12 force constants (e.g. f d (BB)=3,62, f d (BN)=4,21 mdyn/Å) a good agreement between observed and calculated frequencies for the  10 B and  11 B isotopomers has been achieved. The potential energy distribution on the force constants reveals strong vibrational couplings within the B 2 N 6  framework.

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Darstellung, Schwingungsspektren und Normalkoordinatenanalyse der  10 B-und  11 B-Isotopomeren von [B 2 (NCS) 6 ] 2-  sowie Kristallstruktur von (Ph 3 P=N=PPh 3 ) 2 [B 2 (NCS) 6 ] / Preparation, Vibrational Spectra and Normal Coordinate Analysis of the  10 B and  11 B Isotopomers of [B 2 (NCS) 6 ] 2-  and Crystal Structure of (Ph 3 P=N=PPh 3 )2[B 2 (NCS) 6 ]