Abstract
Abstract The structure of tetrakis-N, N-dibutylamino-ethanolatoisocyanatocopper(II) was determined from single crystal X-ray data at 200 K, since a phase transition at 235 K was proposed from an unsteadiness in the temperature dependence of the magnetic susceptibility data as well as from some disagreement concerning a very reliable magnetostructural correlation. The structure analysis confirmed the phase transition magnetically observed. Below 235 K, eight tetrameric molecules are arranged in a triclinic unit cell with the dimensions a = 24.052(4) Å, b = 13.014(2) Å, c = 39.249(4) Å, α = 72.26(1)°, β = 104.16(1)°, γ = 107.30(1)°, space group B[unk], which is of fourfold volume as compared to the structure at 295 K (a = 2a′, c = 2c′). The two crystallographically different molecules show distinct differences mainly concerning the central Cu4O4-heterocubane moieties. For the first time, an arrangement is observed in which, according to the Mergehenn nomenclature, type-I and transition type Cu4O4-molecules coexist.
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