(IUCr) Hexaaquadibromidoeuropium(III) bromide, [EuBr2(H2O)6]Br

Volume 64
Part 6
Page i35
June 2008

Received 5 May 2008
Accepted 13 May 2008
Online 17 May 2008

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (Eu-O) = 0.004 Å
R = 0.029
wR = 0.049
Data-to-parameter ratio = 22.4
Details

Hexaaquadibromidoeuropium(III) bromide, [EuBr₂(H₂O)₆]Br

Constantin Hoch ^a ^* and Arndt Simon ^a

^aMax-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
Correspondence e-mail: c.hoch@fkf.mpg.de

The title compound crystallizes with the GdCl₃·6H₂O structure type, exhibiting discrete [EuBr₂(H₂O)₆]⁺ cations as the main building blocks, linked with isolated bromide anions via HBr hydrogen bonds to form a complex framework. The Eu atom and one Br atom each lie on a twofold rotation axis.

Related literature

For related literature, see: Bärnighausen et al. (1965); Bell & Smith (1990); Burns & Peterson (1971); Demyanets et al. (1974); Duhlev et al. (1988); Graeber et al. (1966); Habenschuss & Spedding (1980); Junk et al. (1999); Kolitsch (2006); Marezio et al. (1961); Reuter et al. (1994); Tegenfeldt et al. (1979); Wickleder & Meyer (1995).

Experimental

Crystal data

[EuBr₂(H₂O)₆]Br
M_r = 499.79
Monoclinic, P 2/c
a = 8.1672 (7) Å
b = 6.7538 (4) Å
c = 12.5451 (10) Å
= 127.077 (5)°
V = 552.08 (8) Å³
Z = 2
Mo K radiation
= 16.52 mm^-1
T = 293 (2) K
0.25 × 0.24 × 0.18 mm

Data collection

Stoe IPDSII diffractometer
Absorption correction: numerical [X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)] T_min = 0.065, T_max = 0.155
10921 measured reflections
1613 independent reflections
1397 reflections with I > 2s(I)
R_int = 0.067

Refinement

R[F² > 2(F²)] = 0.028
wR(F²) = 0.049
S = 1.11
1613 reflections
72 parameters
All H-atom parameters refined
_max = 1.14 e Å^-3
_min = -1.10 e Å^-3

Table 1
Selected geometric parameters (Å, °)

Eu1-Br1	2.9449 (5)
Eu1-O1	2.424 (3)
Eu1-O2	2.422 (3)
Eu1-O3	2.388 (3)

Br1-Eu1-O1	146.89 (8)
Br1-Eu1-O1ⁱ	76.21 (9)
Br1-Eu1-O2	77.33 (8)
Br1-Eu1-O2ⁱ	78.22 (8)
Br1-Eu1-O3	107.21 (9)
Br1-Eu1-O3ⁱ	143.18 (8)
Br1-Eu1-Br1ⁱ	84.41 (2)
O1-Eu1-O1ⁱ	132.3 (2)
O2-Eu1-O2ⁱ	146.8 (2)
O3-Eu1-O3ⁱ	84.5 (2)
O1-Eu1-O2	72.6 (1)
O1-Eu1-O2ⁱ	122.0 (1)
O1-Eu1-O3	75.8 (1)
O1-Eu1-O3ⁱ	69.3 (1)
O2-Eu1-O3	70.9 (1)
O2-Eu1-O3ⁱ	138.6 (1)
Symmetry code: (i) $[-x+1, y, -z+{\script{1\over 2}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H11Br2ⁱⁱ	0.83 (2)	2.53 (8)	3.343 (4)	168 (6)
O1-H12Br1ⁱⁱⁱ	0.83 (2)	2.52 (13)	3.333 (4)	165 (6)
O2-H21Br1^iv	0.82 (2)	2.49 (10)	3.307 (4)	172 (6)
O2-H22Br2^v	0.83 (2)	2.63 (11)	3.417 (4)	161 (6)
O3-H31Br1^vi	0.83 (2)	2.46 (8)	3.288 (4)	173 (6)
O3-H32Br2	0.83 (2)	2.52 (11)	3.328 (5)	163 (6)
Symmetry codes: (ii) -x, -y+1, -z; (iii) $[x-1, -y, z-{\script{1\over 2}}]$ ; (iv) -x+1, -y, -z+1; (v) x, y-1, z; (vi) x, y+1, z.

Data collection: X-AREA (Stoe & Cie, 2006); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DRAWXTL (Finger et al., 2007); software used to prepare material for publication: PLATON (Spek, 2003).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: MG2051 ).

References

Bärnighausen, H., Brauer, G. & Schultz, N. (1965). Z. Anorg. Allg. Chem. 338, 250-265.
Bell, A. M. T. & Smith, A. J. (1990). Acta Cryst. C46, 960-962.
Burns, J. H. & Peterson, J. R. (1971). Inorg. Chem. 10, 147-151.
Demyanets, L. N., Bukin, V. I., Emelyanova, E. N. & Ivanov, V. I. (1974). Sov. Phys. Cystallogr. 18, 806-808.
Duhlev, R., Brown, I. D. & Faggiani, R. (1988). Acta Cryst. C44, 1693-1696.
Finger, L. W., Kroeker, M. & Toby, B. H. (2007). J. Appl. Cryst. 40, 188-192.
Graeber, E. J., Conrad, G. H. & Duliere, S. F. (1966). Acta Cryst. 21, 1012-1013.
Habenschuss, A. & Spedding, F. H. (1980). Cryst. Struct. Commun. 9, 71-75.
Junk, P. C., Semenova, L. I., Skelton, B. W. & White, A. H. (1999). Austr. J. Chem. 52, 531-538.
Kolitsch, U. (2006). Acta Cryst. E62, i122-i123.
Marezio, M., Plettinger, H. A. & Zachariasen, W. H. (1961). Acta Cryst. 14, 234-236.
Reuter, G., Fink, H. & Seifert, H. J. (1994). Z. Anorg. Allg. Chem. 620, 665-671.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
Stoe & Cie (1999). X-SHAPE. Stoe & Cie GmbH, Darmstadt, Germany.
Stoe & Cie (2001). X-RED. Stoe & Cie GmbH, Darmstadt, Germany.
Stoe & Cie (2006). X-AREA. Stoe & Cie GmbH, Darmstadt, Germany.
Tegenfeldt, J., Tellgren, R., Pedersen, B. & Olovsson, I. (1979). Acta Cryst. B35, 1679-1682.
Wickleder, M. S. & Meyer, G. (1995). Z. Anorg. Allg. Chem. 621, 457-463.

inorganic compounds

Hexaaquadibromidoeuropium(III) bromide, [EuBr2(H2O)6]Br