Abstract
The title complex, [Nd(C8H4F3O2S)3(H2O)2]·CH3CN, consists of an NdIII ion surrounded by three 4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olate ligands, coordinated through the O atoms, and two water molecules. The Nd—O bond lengths range from 2.372 (2) to 2.513 (2) Å. The metal ion displays a coordination number of eight and a square-antiprismatic coordination geometry. A single uncoordinated acetonitrile molecule is present in the asymmetric unit. Two of the three thiophene rings are disordered, resulting from a 180° rotation with respect to the β-diketonate moiety. The coordinated water molecules act as hydrogen-bond donors towards the acetonitrile N atom and the β-diketonate O atoms.
Highlights
The title complex, [Nd(C8H4F3O2S)3(H2O)2]CH3CN, consists of an NdIII ion surrounded by three 4,4,4-trifluoro-3-oxo-1(thiophen-2-yl)but-1-en-1-olate ligands, coordinated through the O atoms, and two water molecules
The coordinated water molecules act as hydrogen-bond donors towards the acetonitrile N atom and the -diketonate O
The title complex has been studied for its near-infrared emitting properties and as a standard for near-infrared emission quantum yield measurements, see: Rusakova et al
Summary
Key indicators: single-crystal X-ray study; T = 100 K; mean (C–C) = 0.005 Å; disorder in main residue; R factor = 0.035; wR factor = 0.088; data-to-parameter ratio = 21.6. The title complex, [Nd(C8H4F3O2S)3(H2O)2]CH3CN, consists of an NdIII ion surrounded by three 4,4,4-trifluoro-3-oxo-1(thiophen-2-yl)but-1-en-1-olate ligands, coordinated through the O atoms, and two water molecules. The Nd—O bond lengths range from 2.372 (2) to 2.513 (2) Å. The metal ion displays a coordination number of eight and a squareantiprismatic coordination geometry. A single uncoordinated acetonitrile molecule is present in the asymmetric unit. Two of the three thiophene rings are disordered, resulting from a 180. Rotation with respect to the -diketonate moiety. The coordinated water molecules act as hydrogen-bond donors towards the acetonitrile N atom and the -diketonate O atoms
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