Acta Cryst. (2002). E58, m74-m76  [ doi:10.1107/S1600536802001915 ]

Further refinement of diaqua(1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloeicosane-N,N',N'',N''')nickel(II) dichloride

V. A. Kuksa, S. M. S. V. Wardell, P. K. T. Lin and R. A. Howie

Abstract: This further refinement of [Ni(C₁₂H₂₈N₄O₄)(H₂O)₂]Cl₂ based on the original intensity data improves upon the original by modelling the element of disorder associated with two of the methylene groups of the macrocyclic ligand and reduces R by about a factor of two in the process. The occupancies [0.256  (3) and 0.190  (5)] of the minor components are, however, low enough to leave the atomic parameters and geometry of the major component little changed from those described in the original publication. The molecule is subject to the operation of a crystallographic mirror plane passing through Ni, O of the water molecules, and two ligand methylene groups.

Online 8 February 2002

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