[(BeCl 2 ) 2 (18‐Crown‐6)] and its Product of Hydrolysis [{Be 3 (μ‐OH) 3 (H 2 O) 6 }‐(18‐Crown‐6)]Cl 3 ·3H 2 O: Crystal Structures and DFT Calculations

Beryllium dichloride reacts in dichloromethane suspension with 18‐crown‐6 to give the molecular centrosymmetric complex [(BeCl 2 ) 2 (18‐crown‐6)] ( 1 ), which was characterized by single‐crystal X‐ray diffraction, by vibrational spectroscopy (IR, Raman), and by DFT calculations. 1 crystallizes monoclinically in the space group P 2 1 / n with Z = 2. Lattice dimensions at 100(2) K: a = 747.5(1), b = 1373.9(1), c = 899.1(1) pm, β = 94.84(1)°, R 1 = 0.0233., Exposition of 1 to moist atmosphere leads to single crystals of [{Be 3 (μ‐OH) 3 (H 2 O) 6 }(18‐crown‐6)]Cl 3 ·3H 2 O ( 2 ·3H 2 O), which are characterized by X‐ray diffraction. 2 crystallizes in the triclinic space group P $\rm P\bar1$ with Z = 2. Lattice dimensions at 100(2) K: a = 1046.04(9), b = 1236.12(11), c = 1275.72(13) pm, α = 80.233(8)°, β = 66.439(7)°, γ = 80.053(7)°, R 1 = 0.0476.