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Volume 68 
Part 1 
Pages m29-m30  
January 2012  

Received 12 September 2011
Accepted 5 December 2011
Online 10 December 2011

Key indicators
Single-crystal X-ray study
T = 223 K
Mean [sigma](C-C) = 0.006 Å
Disorder in main residue
R = 0.036
wR = 0.081
Data-to-parameter ratio = 16.5
Details
Open access

Aquabis(1,1,1,5,5,5-hexafluoroacetylacetonato)[4'-(4-pyridyl)-2,2':6',2''-terpyridine]ytterbium(III) chloride methanol monosolvate monohydrate

The title compound, [Yb(C5HF6O2)2(C20H14N4)(H2O)]Cl·CH3OH·H2O, adopts an eight-coordinated geometry around the YbIII atom consisting of a 4'-(4-pyridyl)-2,2':6',2''-terpyridine (pytpy) ligand, two 1,1,1,5,5,5-hexafluoroacetylacetonate (hfac) anions and an aqua ligand. In the solid state, the compound forms supramolecular chains running along the b-axis via intermolecular hydrogen bonds between the Yb-OH2 unit and the N-atom donor of the 4-pyridyl pendant of pytpy, with an O...N distance of 2.686 (4) Å. A chloride counter-anion and lattice methanol and water solvent molecules occupy a hydrophilic columnar space along the coordination chains. O-H...Cl hydrogen bonds occur. The two water molecules and the four trifluoromethyl groups are disordered over two sets of sites, each with different occupancy ratios.

Related literature

For general background to pytpy, see: Constable & Thompson (1992[Constable, E. C. & Thompson, A. M. W. C. (1992). J. Chem. Soc. Dalton Trans. pp. 2947-2950.], 1994[Constable, E. C. & Thompson, A. M. W. C. (1994). J. Chem. Soc. Dalton Trans. pp. 1409-1418.]). For pytpy complexes, see: Sun et al. (2000[Sun, S.-S., Silva, A. S., Brinn, I. M. & Lees, A. J. (2000). Inorg. Chem. 39, 1344-1345.]); Sun & Lees (2001[Sun, S.-S. & Lees, A. J. (2001). Inorg. Chem. 40, 3154-3160.]). For related Yb complexes, see: Fukuda et al. (2002[Fukuda, Y., Nakao, A. & Hayashi, K. (2002). J. Chem. Soc. Dalton Trans. pp. 527-533.]); Hayashi et al. (1998[Hayashi, K., Nagao, N., Harada, K., Haga, M. & Fukuda, F. (1998). Chem. Lett. 27, 1173-1174.]); Przychodzen et al. (2007[Przychodzen, P., Pelka, R., Lewinski, K., Supel, J., Rams, M., Tomala, K. & Sieklucka, B. (2007). Inorg. Chem. 46, 8924-8938.]); Stojanovic et al. (2010[Stojanovic, M., Robinson, N. J., Chen, X., Smith, P. A. & Sykora, R. E. (2010). J. Solid State Chem. 183, 933-939.]); Li et al. (2007[Li, X.-L., Shi, L.-X., Zhang, L.-Y., Wen, H.-M. & Chen, Z.-N. (2007). Inorg. Chem. 46, 10892-10900.]); Xu et al. (2009[Xu, H.-B., Zhang, L.-Y., Chen, X.-M., Li, X.-L. & Chen, Z.-N. (2009). Cryst. Growth Des. 9, 569-576.]); Ahrens et al. (2002[Ahrens, B., Cotton, S. A., Feeder, N., Noy, O. E., Raithby, P. R. & Teat, S. J. (2002). J. Chem. Soc. Dalton Trans. pp. 2027-2030.]); Zhang et al. (2007a[Zhang, J., Badger, P. D., Geib, S. J. & Petoud, S. (2007a). Inorg. Chem. 46, 6473-6482.]). For potential applications of compounds with infinite one-dimensional to three-dimensional structures, see: Hayami et al. (2004[Hayami, S., Hashiguchi, K., Juhász, G., Ohba, M., Okawa, H., Maeda, Y., Kato, K., Osaka, K., Takata, M. & Inoue, K. (2004). Inorg. Chem. 43, 4124-4126.]); Hou et al. (2005[Hou, L., Li, D., Shi, W., Yin, Y. & Ng, S. W. (2005). Inorg. Chem. 44, 7825-7832.]); Feng et al. (2006[Feng, H., Zhou, X.-P., Wu, T., Li, D., Yin, Y.-G. & Ng, S. W. (2006). Inorg. Chim. Acta, 359, 4027-4035.]); Beves et al. (2007a[Beves, J. E., Constable, E. C., Housecroft, C. E., Kepert, C. J. & Price, D. J. (2007a). CrystEngComm, 9, 456-459.]); Zhang et al. (2007b[Zhang, S., Zhan, S., Li, M., Peng, R. & Li, D. (2007b). Inorg. Chem. 46, 4365-4367.]); Gou et al. (2008[Gou, L., Wu, Q.-R., Hu, H.-M., Qin, T., Xue, G.-L., Yang, M.-L. & Tang, Z. X. (2008). Polyhedron, 27, 1517-1526.]); Leong & Vittal (2011[Leong, W. L. & Vittal, J. J. (2011). Chem. Rev. 111, 688-764.]); Moulton & Zaworotko (2001[Moulton, B. & Zaworotko, M. J. (2001). Chem. Rev. 101, 1629-1658.]). For the binding mode of pytpy involving hydrogen-bonding, see: Beves et al. (2007b[Beves, J. E., Constable, E. C., Housecroft, C. E., Kepert, C. J., Neuburger, M., Price, D. J. & Schaffner, S. (2007b). CrystEngComm, 9, 1073-1077.], 2008[Beves, J. E., Bray, D. J., Clegg, J. K., Constable, E. C., Housecroft, C. E., Jolliffe, K. A., Kepert, C. J., Lindoy, L. F., Neuburger, M., Price, D. J., Schaffner, S. & Schaper, F. (2008). Inorg. Chim. Acta, 361, 2582-2590.]).

[Scheme 1]

Experimental

Crystal data
  • [Yb(C5HF6O2)2(C20H14N4)(H2O)]Cl·CH4O·H2O

  • Mr = 1001.03

  • Triclinic, [P \overline 1]

  • a = 9.7559 (6) Å

  • b = 12.4035 (7) Å

  • c = 16.5543 (10) Å

  • [alpha] = 98.870 (1)°

  • [beta] = 104.717 (1)°

  • [gamma] = 93.559 (1)°

  • V = 1903.5 (2) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 2.63 mm-1

  • T = 223 K

  • 0.46 × 0.33 × 0.16 mm

Data collection
  • Bruker SMART APEX CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2008[Bruker (2008). SADABS Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.53, Tmax = 0.68

  • 13523 measured reflections

  • 9671 independent reflections

  • 8205 reflections with I > 2[sigma](I)

  • Rint = 0.021

Refinement
  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.081

  • S = 1.08

  • 9671 reflections

  • 587 parameters

  • 34 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 1.02 e Å-3

  • [Delta][rho]min = -0.88 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O5-H5B...Cl1i 0.75 (4) 2.31 (4) 3.054 (3) 175 (5)
O6-H6...Cl1 0.83 2.27 3.102 (3) 177
O5-H5A...N4ii 0.78 (4) 1.92 (4) 2.686 (4) 167 (5)
Symmetry codes: (i) x+1, y, z; (ii) x, y+1, z.

Data collection: APEX2 (Bruker, 2010[Bruker (2010). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2009[Bruker (2009). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; 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: CrystalMaker (CrystalMaker, 2010[CrystalMaker (2010). CrystalMaker. CrystalMaker Software Limited, Yarnton, England.]); 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: MW2026 ).


Acknowledgements

This work was supported by a Grant-in-Aid for Scientific Research on Innovative Areas "Coordination Programming" (No. 22108523) and "Molecular Activation" (No. 23105537), Grant-in-Aid for Scientific Research (A) (No. 21245016) and (B) (No. 20350029), and the Global COE Program "Science for Future Molecular Systems" from the Ministry of Education, Culture, Sports, Science and Technology of Japan. MA also acknowledges financial support by the Tokuyama Science Foundation.

References

Ahrens, B., Cotton, S. A., Feeder, N., Noy, O. E., Raithby, P. R. & Teat, S. J. (2002). J. Chem. Soc. Dalton Trans. pp. 2027-2030.  [CSD] [CrossRef]
Beves, J. E., Bray, D. J., Clegg, J. K., Constable, E. C., Housecroft, C. E., Jolliffe, K. A., Kepert, C. J., Lindoy, L. F., Neuburger, M., Price, D. J., Schaffner, S. & Schaper, F. (2008). Inorg. Chim. Acta, 361, 2582-2590.  [ISI] [CSD] [CrossRef] [ChemPort]
Beves, J. E., Constable, E. C., Housecroft, C. E., Kepert, C. J., Neuburger, M., Price, D. J. & Schaffner, S. (2007b). CrystEngComm, 9, 1073-1077.  [ISI] [CSD] [CrossRef] [ChemPort]
Beves, J. E., Constable, E. C., Housecroft, C. E., Kepert, C. J. & Price, D. J. (2007a). CrystEngComm, 9, 456-459.  [CSD] [CrossRef] [ChemPort]
Bruker (2008). SADABS Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2009). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2010). APEX2. Bruker AXS Inc., Madison, Wisconsin, USA.
Constable, E. C. & Thompson, A. M. W. C. (1992). J. Chem. Soc. Dalton Trans. pp. 2947-2950.  [CrossRef]
Constable, E. C. & Thompson, A. M. W. C. (1994). J. Chem. Soc. Dalton Trans. pp. 1409-1418.  [CrossRef]
CrystalMaker (2010). CrystalMaker. CrystalMaker Software Limited, Yarnton, England.
Feng, H., Zhou, X.-P., Wu, T., Li, D., Yin, Y.-G. & Ng, S. W. (2006). Inorg. Chim. Acta, 359, 4027-4035.  [ISI] [CSD] [CrossRef] [ChemPort]
Fukuda, Y., Nakao, A. & Hayashi, K. (2002). J. Chem. Soc. Dalton Trans. pp. 527-533.  [CSD] [CrossRef]
Gou, L., Wu, Q.-R., Hu, H.-M., Qin, T., Xue, G.-L., Yang, M.-L. & Tang, Z. X. (2008). Polyhedron, 27, 1517-1526.  [ISI] [CSD] [CrossRef] [ChemPort]
Hayami, S., Hashiguchi, K., Juhász, G., Ohba, M., Okawa, H., Maeda, Y., Kato, K., Osaka, K., Takata, M. & Inoue, K. (2004). Inorg. Chem. 43, 4124-4126.  [ISI] [CrossRef] [PubMed] [ChemPort]
Hayashi, K., Nagao, N., Harada, K., Haga, M. & Fukuda, F. (1998). Chem. Lett. 27, 1173-1174.  [ISI] [CrossRef]
Hou, L., Li, D., Shi, W., Yin, Y. & Ng, S. W. (2005). Inorg. Chem. 44, 7825-7832.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Leong, W. L. & Vittal, J. J. (2011). Chem. Rev. 111, 688-764.  [ISI] [CrossRef] [ChemPort] [PubMed]
Li, X.-L., Shi, L.-X., Zhang, L.-Y., Wen, H.-M. & Chen, Z.-N. (2007). Inorg. Chem. 46, 10892-10900.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Moulton, B. & Zaworotko, M. J. (2001). Chem. Rev. 101, 1629-1658.  [ISI] [CrossRef] [PubMed] [ChemPort]
Przychodzen, P., Pelka, R., Lewinski, K., Supel, J., Rams, M., Tomala, K. & Sieklucka, B. (2007). Inorg. Chem. 46, 8924-8938.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stojanovic, M., Robinson, N. J., Chen, X., Smith, P. A. & Sykora, R. E. (2010). J. Solid State Chem. 183, 933-939.  [ISI] [CrossRef] [ChemPort]
Sun, S.-S. & Lees, A. J. (2001). Inorg. Chem. 40, 3154-3160.  [ISI] [CrossRef] [PubMed] [ChemPort]
Sun, S.-S., Silva, A. S., Brinn, I. M. & Lees, A. J. (2000). Inorg. Chem. 39, 1344-1345.  [ISI] [CrossRef] [PubMed] [ChemPort]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Xu, H.-B., Zhang, L.-Y., Chen, X.-M., Li, X.-L. & Chen, Z.-N. (2009). Cryst. Growth Des. 9, 569-576.  [CSD] [CrossRef] [ChemPort]
Zhang, J., Badger, P. D., Geib, S. J. & Petoud, S. (2007a). Inorg. Chem. 46, 6473-6482.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Zhang, S., Zhan, S., Li, M., Peng, R. & Li, D. (2007b). Inorg. Chem. 46, 4365-4367.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]


Acta Cryst (2012). E68, m29-m30   [ doi:10.1107/S1600536811052378 ]

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