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Volume 66 
Part 6 
Page m683  
June 2010  

Received 2 December 2009
Accepted 13 May 2010
Online 22 May 2010

Key indicators
Single-crystal X-ray study
T = 192 K
Mean [sigma](C-C) = 0.006 Å
R = 0.035
wR = 0.099
Data-to-parameter ratio = 21.2
Details
Open access

Bis[1-(3,5-di-tert-butyl-2-hydroxybenzyl)-3-isopropylimidazolium] pentachlorido(tetrahydrofuran)samarate(III)-tetrahydrofuran-toluene (1/1/1)

aDepartment of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang 621000, People's Republic of China
Correspondence e-mail: wangzhiguo224865@163.com

The title compound, (C21H33N2O)2[SmCl5(C4H8O)]·C7H8·C4H8O, has a layered structure in which each distorted octahedral [SmCl5(THF)]2- unit (THF is tetrahydrofuran) is capped by two cations. The central metal SmIII atom of the [SmCl5(THF)]2- anionic unit is coordinated by five Cl atoms and one THF O atom, forming a distorted octahedral geometry. The crystal structure displays C-H...Cl and O-H...Cl hydrogen bonding. The structure exhibits disorder of the solvent.

Related literature

For general background to the use of anionic functionalized N-heterocyclic carbenes (NHCs) as anionic tethers in the field of rare earth metals, see: Arnold & Casely (2009[Arnold, P. L. & Casely, I. J. (2009). Chem. Rev. 109, 3599-3611.]); Arnold & Liddle (2005[Arnold, P. L. & Liddle, S. T. (2005). Organometallics, 24, 2597-2605.], 2006[Arnold, P. L. & Liddle, S. T. (2006). Chem. Commun. pp. 3959-3971.]); Babai & Mudring (2005[Babai, A. & Mudring, A. V. (2005). Inorg. Chem. 44, 8168-8169.]); Liddle et al. (2007[Liddle, S. T., Edworthy, I. S. & Arnold, P. L. (2007). Chem. Soc. Rev. 36, 1732-1744.]). For related structures, see: Lu et al. (2001[Lu, Z. P., Yap, G. P. A. & Richeson, D. S. (2001). Organometallics, 20, 706-712.]); Wang et al. (2006a[Wang, Z. G., Sun, H. M., Yao, H. S., Yao, Y. M., Shen, Q. & Zhang, Y. (2006a). J. Organomet. Chem. 691, 3383-3390.],b[Wang, Z. G., Sun, H. M., Yao, H. S., Shen, Q. & Zhang, Y. (2006b). Organometallics, 25, 4436-4438.]); Yao et al. (2004[Yao, Y. M., Luo, Y. J., Shen, Q. & Yu, K. B. (2004). Chin. J. Struct. Chem. 23, 391-394.], 2007[Yao, H. S., Zhang, J. G., Xu, F., Shen, O. & Zhang, Y. (2007). Chin. J. Struct. Chem. 26, 1391-1394.]); Li et al. (2005[Li, W. F., Sun, H. M., Wang, Z. G., Chen, M. Z., Shen, Q. & Zhang, Y. (2005). J. Organomet. Chem. 690, 6227-6232.]).

[Scheme 1]

Experimental

Crystal data
  • (C21H33N2O)2[SmCl5(C4H8O)]·C7H8·C4H8O

  • Mr = 1222.93

  • Triclinic, [P \overline 1]

  • a = 10.2252 (11) Å

  • b = 17.6968 (18) Å

  • c = 18.3806 (19) Å

  • [alpha] = 76.954 (5)°

  • [beta] = 86.077 (6)°

  • [gamma] = 82.789 (6)°

  • V = 3211.8 (6) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.16 mm-1

  • T = 192 K

  • 0.34 × 0.25 × 0.15 mm

Data collection
  • Rigaku Mercury diffractometer

  • Absorption correction: multi-scan (REQAB; Jacobson, 1998[Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.695, Tmax = 0.846

  • 32162 measured reflections

  • 11687 independent reflections

  • 10327 reflections with I > 2[sigma](I)

  • Rint = 0.031

Refinement
  • R[F2 > 2[sigma](F2)] = 0.035

  • wR(F2) = 0.099

  • S = 1.09

  • 11687 reflections

  • 550 parameters

  • 54 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 1.03 e Å-3

  • [Delta][rho]min = -0.52 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1...Cl1 0.84 2.30 3.143 (3) 178
O2-H2...Cl3 0.84 2.30 3.136 (3) 174
C29-H29...Cl5i 0.95 2.54 3.486 (3) 173
C10-H10...Cl1ii 0.95 2.81 3.681 (4) 153
C9-H9...Cl2iii 0.95 2.64 3.476 (4) 146
C8-H8...Cl5 0.95 2.73 3.655 (4) 164
C5-H5...Cl2iii 0.95 2.84 3.736 (3) 158
Symmetry codes: (i) -x, -y+1, -z+1; (ii) x+1, y, z; (iii) -x+1, -y+1, -z.

Data collection: CrystalClear (Rigaku, 2000[Rigaku (2000). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalStructure (Rigaku/MSC, 2002[Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC, The Woodlands, Texas, USA.]); 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: VM2015 ).


Acknowledgements

The authors thank the Sichuan Province Youth Foundation of Science and Technology (09 J J0088) for financial support.

References

Arnold, P. L. & Casely, I. J. (2009). Chem. Rev. 109, 3599-3611.  [ISI] [CrossRef] [PubMed] [ChemPort]
Arnold, P. L. & Liddle, S. T. (2005). Organometallics, 24, 2597-2605.
Arnold, P. L. & Liddle, S. T. (2006). Chem. Commun. pp. 3959-3971.  [CrossRef]
Babai, A. & Mudring, A. V. (2005). Inorg. Chem. 44, 8168-8169.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan.
Li, W. F., Sun, H. M., Wang, Z. G., Chen, M. Z., Shen, Q. & Zhang, Y. (2005). J. Organomet. Chem. 690, 6227-6232.  [CSD] [CrossRef] [ChemPort]
Liddle, S. T., Edworthy, I. S. & Arnold, P. L. (2007). Chem. Soc. Rev. 36, 1732-1744.  [ISI] [CrossRef] [PubMed] [ChemPort]
Lu, Z. P., Yap, G. P. A. & Richeson, D. S. (2001). Organometallics, 20, 706-712.  [CSD] [CrossRef] [ChemPort]
Rigaku (2000). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC, The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Wang, Z. G., Sun, H. M., Yao, H. S., Shen, Q. & Zhang, Y. (2006b). Organometallics, 25, 4436-4438.  [CSD] [CrossRef] [ChemPort]
Wang, Z. G., Sun, H. M., Yao, H. S., Yao, Y. M., Shen, Q. & Zhang, Y. (2006a). J. Organomet. Chem. 691, 3383-3390.  [CSD] [CrossRef] [ChemPort]
Yao, Y. M., Luo, Y. J., Shen, Q. & Yu, K. B. (2004). Chin. J. Struct. Chem. 23, 391-394.  [ChemPort]
Yao, H. S., Zhang, J. G., Xu, F., Shen, O. & Zhang, Y. (2007). Chin. J. Struct. Chem. 26, 1391-1394.  [ChemPort]


Acta Cryst (2010). E66, m683  [ doi:10.1107/S1600536810017678 ]

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