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Volume 68 
Part 1 
Pages m6-m7  
January 2012  

Received 17 November 2011
Accepted 29 November 2011
Online 3 December 2011

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.010 Å
R = 0.033
wR = 0.081
Data-to-parameter ratio = 13.7
Details
Open access

Bis([mu]-ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)] methanol disolvate

aSchool of Chemistry and Chemical Engineering, Liaocheng University, Shandong 252059, People's Republic of China
Correspondence e-mail: lidacheng62@163.com

In the centrosymmetric title coordination compound, [Er2{Fe(C5H5)(C6H4O2)}6(CH3OH)2(H2O)2]·2CH3OH, the two ErIII ions are bridged by two ferrocenecarboxylate anions as asymmetrically bridging ligands, leading to dimeric cores. The ErIII ion has a distorted dodecahedral coordination with six coordinating O atoms derived from the ferrocenecarboxylate ligands and two coordinated O atoms from one water molecule and one methanol molecule. The asymmetric unit comprises a half of the complex molecule and a methanol solvent molecule. Intramolecular O-H...O and C-H...O interactions occur. In the crystal, molecules are linked by intermolecular O-H...O hydrogen bonds and C-H...O as well as C-H...[pi] interactions.

Related literature

For related structures, see: Hou et al. (2003[Hou, H. H., Li, G., Li, L. K., Zhu, Y., Meng, X. R. & Fan, Y. T. (2003). Inorg. Chem. E42, 428-435.]); Li et al. (2004[Li, G., Hou, H. H., Li, L. K., Wang, Y. F., Meng, X. R., Zhu, Y. & Fan, Y. T. (2004). Acta Chim. Sin. E62, 1060-1064.]).

[Scheme 1]

Experimental

Crystal data
  • [Er2Fe6(C5H5)6(C6H4O2)6(CH4O)2(H2O)2]·2CH4O

  • Mr = 1872.91

  • Triclinic, [P \overline 1]

  • a = 12.0562 (14) Å

  • b = 12.115 (3) Å

  • c = 13.3198 (17) Å

  • [alpha] = 80.773 (2)°

  • [beta] = 74.889 (1)°

  • [gamma] = 66.153 (1)°

  • V = 1714.6 (5) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 3.72 mm-1

  • T = 298 K

  • 0.21 × 0.19 × 0.18 mm

Data collection
  • Bruker SMART CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.509, Tmax = 0.554

  • 9011 measured reflections

  • 5965 independent reflections

  • 4840 reflections with I > 2[sigma](I)

  • Rint = 0.023

Refinement
  • R[F2 > 2[sigma](F2)] = 0.033

  • wR(F2) = 0.081

  • S = 1.00

  • 5965 reflections

  • 435 parameters

  • 12 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 0.98 e Å-3

  • [Delta][rho]min = -0.64 e Å-3

Table 1
Selected bond lengths (Å)

Er1-O5 2.247 (3)
Er1-O1 2.280 (3)
Er1-O8 2.311 (3)
Er1-O2i 2.323 (3)
Er1-O7 2.329 (4)
Er1-O3 2.368 (4)
Er1-O4 2.381 (4)
Er1-O1i 2.667 (3)
Symmetry code: (i) -x+1, -y, -z+1.

Table 2
Hydrogen-bond geometry (Å, °)

Cg1 is the centroid of the [please define] ring.

D-H...A D-H H...A D...A D-H...A
C20-H20...Cg1ii 0.93 3.18 3.823 (8) 128
O7-H7C...O4i 0.85 1.93 2.765 (5) 168
O8-H8A...O6 0.82 1.79 2.574 (5) 160
O9-H9...O6iii 0.82 1.87 2.682 (6) 172
C7-H7...O4i 0.93 2.55 3.465 (7) 167
C29-H29...O3 0.93 2.60 3.414 (7) 147
C34-H34A...O2i 0.96 2.54 3.051 (9) 114
Symmetry codes: (i) -x+1, -y, -z+1; (ii) -x+2, -y, -z; (iii) -x+1, -y+1, -z+1.

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SMART and 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: KP2371 ).


Acknowledgements

This work was supported by the Natural Science Foundation of China (grant No. 20971063)

References

Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Hou, H. H., Li, G., Li, L. K., Zhu, Y., Meng, X. R. & Fan, Y. T. (2003). Inorg. Chem. E42, 428-435.  [ISI] [CSD] [CrossRef]
Li, G., Hou, H. H., Li, L. K., Wang, Y. F., Meng, X. R., Zhu, Y. & Fan, Y. T. (2004). Acta Chim. Sin. E62, 1060-1064.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m6-m7   [ doi:10.1107/S1600536811051245 ]

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