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Volume 69 
Part 3 
Page m176  
March 2013  

Received 10 February 2013
Accepted 21 February 2013
Online 28 February 2013

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](C-C) = 0.004 Å
R = 0.019
wR = 0.040
Data-to-parameter ratio = 31.5
Details
Open access

Di-[mu]2-chlorido-bis[chlorido([eta]5-2,3,4,5-tetramethyl-1-propylcyclopentadienyl)iridium(III)]

aDepartment of Chemistry 0212, Virginia Tech, Blacksburg, VA 24061, USA
Correspondence e-mail: jmerola@vt.edu

The asymmetric unit of the title complex, [Ir2Cl4(C12H19)2], a versatile starting material for the preparation of uniquely substituted pentaalkylcyclopentadienyl-iridium complexes, consists of an iridium(III) atom, a substituted cyclopentadienyl ligand and two chlorine ligands. The full dimer is generated by an inversion center. In the dimer, the two IrIII atoms and two bridging Cl atoms form a perfectly planar ring. The two IrIII atoms and the two terminal Cl atoms also form a rigorous plane that is orthogonal [89.48 (3)°] to the Ir2Cl2 ring. The plane of the cyclopentadienyl ligand forms a dihedral angle of 54.06 (7)° with respect to the Ir2Cl2 ring.

Related literature

For the structure of the analogous pentamethylcyclopentadienyl compound (CCDC 508943), see: Churchill & Julius (1977[Churchill, M. R. & Julius, S. A. (1977). Inorg. Chem. 16, 1488-1494.]). For the structure of the 1-phenyl-2,3,4,5-tetramethylcyclopentadienyl complex (CCDC 802289), see: Liu et al. (2011[Liu, Z., Habtemariam, A., Pizarro, A. M., Fletcher, S. A., Kisova, A., Vrana, O., Salassa, L., Bruijnincx, P. C. A., Clarkson, G. J., Brabec, V. & Sadler, P. J. (2011). J. Med. Chem. 54, 3011-3026.]).

[Scheme 1]

Experimental

Crystal data
  • [Ir2Cl4(C12H19)2]

  • Mr = 852.74

  • Monoclinic, P 21 /c

  • a = 8.84367 (12) Å

  • b = 8.83900 (12) Å

  • c = 17.2662 (2) Å

  • [beta] = 103.6737 (14)°

  • V = 1311.43 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 10.56 mm-1

  • T = 100 K

  • 0.26 × 0.12 × 0.05 mm

Data collection
  • Agilent Xcalibur (Eos, Gemini ultra) diffractometer

  • Absorption correction: Gaussian (CrysAlis PRO; Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, Yarnton, England.]) Tmin = 0.225, Tmax = 0.647

  • 20544 measured reflections

  • 4440 independent reflections

  • 3968 reflections with I > 2[sigma](I)

  • Rint = 0.043

Refinement
  • R[F2 > 2[sigma](F2)] = 0.019

  • wR(F2) = 0.040

  • S = 1.06

  • 4440 reflections

  • 141 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 1.02 e Å-3

  • [Delta][rho]min = -1.18 e Å-3

Data collection: CrysAlis PRO (Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, 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: OLEX2.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: PK2466 ).


Acknowledgements

We thank the National Science Foundation for funds (grant CHE-01311288) for the purchase of the Oxford Diffraction Xcalibur2 single-crystal diffractometer.

References

Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, Yarnton, England.
Churchill, M. R. & Julius, S. A. (1977). Inorg. Chem. 16, 1488-1494.  [CrossRef] [ChemPort]
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]
Liu, Z., Habtemariam, A., Pizarro, A. M., Fletcher, S. A., Kisova, A., Vrana, O., Salassa, L., Bruijnincx, P. C. A., Clarkson, G. J., Brabec, V. & Sadler, P. J. (2011). J. Med. Chem. 54, 3011-3026.  [CrossRef] [ChemPort] [PubMed]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2013). E69, m176  [ doi:10.1107/S1600536813005072 ]

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