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Volume 68 
Part 12 
Page m1530  
December 2012  

Received 12 November 2012
Accepted 19 November 2012
Online 24 November 2012

Key indicators
Single-crystal X-ray study
T = 180 K
Mean [sigma](C-C) = 0.010 Å
Disorder in main residue
R = 0.042
wR = 0.065
Data-to-parameter ratio = 14.4
Details
Open access

Tris(thiocyanato-[kappa]N)tris(triphenylphosphine oxide-[kappa]O)europium(III)-(nitrato-[kappa]2O,O')bis(thiocyanato-[kappa]N)tris(triphenylphosphine oxide-[kappa]O)europium(III) (1/1)

aUniversity of South Alabama, Department of Chemistry, Mobile, AL 36688, USA
Correspondence e-mail: rsykora@southalabama.edu

The title co-crystal, [Eu(NCS)3(C18H15OP)3][Eu(NCS)2(NO3)(C18H15OP)3], contains two distinct neutral complexes. Each complex has threefold symmetry about its central Eu3+ ion. As a result, the nitrate-containing molecule contains disorder of its bidentate nitrate and two N-bound thiocyanate anions, while the [Eu(NCS)3(OPPh3)3] complex is fully ordered. There is a weak [pi]-[pi] stacking interaction between the phenyl rings of the two molecules [centroid-centroid distance = 4.138 (4) Å].

Related literature

For structural studies on related f-block triphenylphosphine oxide complexes, see: Feazell et al. (2004[Feazell, R. P., Gary, J. B., Kautz, J. A., Klausmeyer, K. K., Wong, C. W. & Zancanella, M. (2004). Acta Cryst. E60, m532-m534.]); Berthet et al. (2003[Berthet, J.-C., Nierlich, M. & Ephritikhine, M. (2003). Polyhedron, 22, 3475-3482.]); Long et al. (1999[Long, D.-L., Hu, H.-M., Chen, J.-T. & Huang, J.-S. (1999). Acta Cryst. C55, 1662-1664.]); Bowden et al. (2010[Bowden, A., Platt, A. W. G., Singh, K. & Townsend, R. (2010). Inorg. Chim. Acta, 363, 243-249.]). For syntheses and spectroscopic characterization of related compounds, see: Cousins & Hart (1967[Cousins, D. R. & Hart, F. A. (1967). J. Inorg. Nucl. Chem. 29, 1745-1757.], 1968[Cousins, D. R. & Hart, F. A. (1968). J. Inorg. Nucl. Chem. 30, 3009-3015.]).

[Scheme 1]

Experimental

Crystal data
  • [Eu(NCS)3(C18H15OP)3][Eu(NCS)2(NO3)(C18H15OP)3]

  • Mr = 2325.95

  • Trigonal, R 3

  • a = 20.3249 (7) Å

  • c = 22.3186 (6) Å

  • V = 7984.7 (4) Å3

  • Z = 3

  • Mo K[alpha] radiation

  • [mu] = 1.42 mm-1

  • T = 180 K

  • 0.12 × 0.07 × 0.05 mm

Data collection
  • Agilent Xcalibur Eos diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]) Tmin = 0.892, Tmax = 1.000

  • 15970 measured reflections

  • 6325 independent reflections

  • 5614 reflections with I > 2[sigma](I)

  • Rint = 0.052

Refinement
  • R[F2 > 2[sigma](F2)] = 0.042

  • wR(F2) = 0.065

  • S = 1.02

  • 6325 reflections

  • 439 parameters

  • 8 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 1.30 e Å-3

  • [Delta][rho]min = -0.90 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 3154 Friedel pairs

  • Flack parameter: -0.045 (9)

Data collection: CrysAlis PRO (Agilent, 2012[Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.]); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: QM2089 ).


Acknowledgements

The authors acknowledge the National Science Foundation for their generous support (NSF-CAREER grant to RES, CHE-0846680).

References

Agilent (2012). CrysAlis PRO. Agilent Technologies, Yarnton, England.
Berthet, J.-C., Nierlich, M. & Ephritikhine, M. (2003). Polyhedron, 22, 3475-3482.  [ISI] [CSD] [CrossRef] [ChemPort]
Bowden, A., Platt, A. W. G., Singh, K. & Townsend, R. (2010). Inorg. Chim. Acta, 363, 243-249.  [ISI] [CSD] [CrossRef] [ChemPort]
Cousins, D. R. & Hart, F. A. (1967). J. Inorg. Nucl. Chem. 29, 1745-1757.  [CrossRef] [ChemPort] [ISI]
Cousins, D. R. & Hart, F. A. (1968). J. Inorg. Nucl. Chem. 30, 3009-3015.  [CrossRef] [ChemPort] [ISI]
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.  [ISI] [CrossRef] [ChemPort] [details]
Feazell, R. P., Gary, J. B., Kautz, J. A., Klausmeyer, K. K., Wong, C. W. & Zancanella, M. (2004). Acta Cryst. E60, m532-m534.  [CSD] [CrossRef] [details]
Flack, H. D. (1983). Acta Cryst. A39, 876-881.  [CrossRef] [details]
Long, D.-L., Hu, H.-M., Chen, J.-T. & Huang, J.-S. (1999). Acta Cryst. C55, 1662-1664.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2012). E68, m1530  [ doi:10.1107/S1600536812047472 ]

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