[Be(ND 3 ) 4 ]Cl 2 : Synthesis, Characterisation and Space‐Group Determination Guided by Solid‐State Quantum Chemical Calculations

2013

Treatment of BeCl2 with dry liquid ND3 and subsequent removal of the solvent leads to the colourless microcrystalline powder of [Be(ND3)4]Cl2. It crystallises in the orthorhombic space group Pna21 with a = 9.395(4), b = 11.901(6), c = 6.761(3) A, V = 755.9(6) and Z = 4 at 27 °C, and a = 9.3736(8), b = 11.8162(12), c = 6.6596(6) A, V = 737.62(12) and Z = 4 at –269.6 °C. The structure contains the tetrahedral tetraammineberyllium(II) cation which follows the octet rule. It was shown to be stable under ambient conditions and temperatures up to approximately 175 °C. We additionally discuss the aid of solid-state quantum chemical calculations for the assignment of proper crystallographic space g…