Abstract
The crystal structure of all- trans-1,5,9-cyclododecatrienenickel, C 12H 18Ni, has been determined from three-dimensional X-ray data collected at room temperature by counter methods. The compound crystallizes in the space group C 6 2 h - C2/ c with four molecules in a unit cell with the dimensions: a = 14.409(4) Å, b = 8.473(1) Å, c = 9.001(2)Å, β = 108.66(3)°. The calculated density is 1.41 g/cm 3. Full-matrix least-squares refinement yielded a conventional R value of 0.039 based on 581 reflections above background. If one assigns one coordination position to each olefinic double bond, the coordination about the Ni atom is trigonal. The molecule possesses rigorous C 2 crystallographic symmetry; in addition, the molecular dimensions do not deviate significantly from D 3 symmetry. The NiC( sp 2) bond lengths average 2.024(2)Å, and the C( sp 2)C( sp 2) bond lengths average 1.372(5)Å. The ▪ fragments are not planar, the C(1)[C(2)] H groups being bent 8(2)° away from the Ni atom. The twelve membered ring shows some signs of angular strain; in particular, the C(1′)C(1)C(2) angles average 127.5(3)°. The C(1′)C(1) vector forms a 32(1)° angle with the Ni coordination plane.
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