Acetonitriletriaqua[3-ethoxy-1,8-(3,6,9-trioxaundecane-1,11-diyldioxy)-9H-xanthen-9-one]terbium(III) tris(perchlorate)

In the title compound, [Tb(CH3CN)(C23H26O8)(H2O)3](ClO4)3, the Tb3+ atom is eight-coordinated by one N atom of an acetonitrile molecule, three water O atoms and four ligand O atoms. The Tb3+ atom is located on one side of the macrocycle and the carbonyl oxygen coordinated to the terbium [Tb1—O1= 2.210 (3) Å] is bent out of the xanthone plane by 0.514 (3) Å. The geometry around terbium is a distorted two-capped trigonal prism.

In the title compound, [Tb(CH 3 CN)(C 23 H 26 O 8 )(H 2 O) 3 ]-(ClO 4 ) 3 , the Tb 3+ atom is eight-coordinated by one N atom of an acetonitrile molecule, three water O atoms and four ligand O atoms. The Tb 3+ atom is located on one side of the macrocycle and the carbonyl oxygen coordinated to the terbium [Tb1-O1= 2.210 (3) Å ] is bent out of the xanthone plane by 0.514 (3) Å . The geometry around terbium is a distorted two-capped trigonal prism.

Experimental
Crystal data [Tb(C 2

Special details
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.
Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating Rfactors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq