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Volume 68 
Part 12 
Page m1445  
December 2012  

Received 29 September 2012
Accepted 28 October 2012
Online 3 November 2012

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.003 Å
Disorder in main residue
R = 0.030
wR = 0.072
Data-to-parameter ratio = 22.1
Details
Open access

trans-Bis[1,2-bis(diphenylphosphanyl)ethane]chlorido(ethynyl)ruthenium(II)

aDepartamento de Ciencias Quimicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Avenida Republica 275, Santiago, Chile,bInstituto de Química, Facultad de Ciencias, Pontificia Universidad Católica de Valparaíso, Avenida Universidad 330, Curauma, Valparaíso, Chile, and cDepartment of Chemistry, University of Durham, South Road, Durham DH1 3LE, England
Correspondence e-mail: al.trujillo@uandresbello.edu

The molecular structure of the title compound, trans-[Cu(C2H)Cl(C26H24P2)2], consists of an RuII cation, located on an inversion centre, in an octahedral environment defined by two chelating phosphines, one acetylide and one chloride ligand. The -C[triple bond]CH and the chlorine ligands are disordered over two equivalent positions (0.5 occupancy each). The coordination geometry is distorted octahedral, with the -C[triple bond]CH fragment and the Cl ligand in trans positions. The four P atoms occupy the equatorial plane of the octahedron and the chloride and acetylide ligands the axial positions.

Related literature

For details of electronic communication, see: Hu et al. (2005[Hu, Q. Y., Lu, W. X., Tang, H. D., Sung, H. H. Y., Wen, T. B., Williams, I. D., Wong, G. K. L., Lin, Z. & Jia, G. (2005). Organometallics, 24, 3966-3973.]) and for molecular electronics, see: Gauthier et al. (2008[Gauthier, N., Olivier, C., Rigaut, S., Touchard, D., Roisnel, T., Humphrey, M. G. & Paul, F. (2008). Organometallics, 27, 1063-1072.]). For the chemistry of the trans-RuCl(C[triple bond]CH)(dppe)2, [dppe = 1,2-bis(diphenylphosphanyl)ethane] complex, see: Fox et al. (2009[Fox, M. A., Harris, J. E., Heider, S., Pérez-Gregorio, V., Zakrzewska, M. E., Farmer, J. D., Yufit, D. S., Howard, J. A. K. & Low, P. J. (2009). J. Organomet. Chem. 694, 2350-2358.]). For related structures, see: Faulkner et al. (1994[Faulkner, C. W., Ingham, S. L., Khan, M. S., Lewis, J., Long, N. J. & Raithby, P. R. (1994). J. Organomet. Chem. 482, 139-145.]); Zhu et al. (1999[Zhu, Y., Millet, D. B., Wolf, M. O. & Rettig, S. J. (1999). Organometallics, 18, 1930-1938.]); Younus et al. (1999[Younus, M., Long, N. J., Raithby, P. R., Lewis, J., Page, N. A., White, A. J. P., Williams, D. J., Colbert, M. C. B., Hodge, A. J. & Khan, M. S. (1999). J. Organomet. Chem. 578, 198-209.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(C2H)Cl(C26H24P2)2]

  • Mr = 958.33

  • Monoclinic, P 21 /n

  • a = 10.92406 (18) Å

  • b = 16.0826 (2) Å

  • c = 13.2228 (2) Å

  • [beta] = 105.2553 (17)°

  • V = 2241.22 (6) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.59 mm-1

  • T = 120 K

  • 0.41 × 0.35 × 0.20 mm

Data collection
  • Agilent Xcalibur (Sapphire3, Gemini ultra) diffractometer

  • Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011[Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, Yarnton, England.]) Tmin = 0.912, Tmax = 1.000

  • 32289 measured reflections

  • 6470 independent reflections

  • 5653 reflections with I > 2[sigma](I)

  • Rint = 0.040

Refinement
  • R[F2 > 2[sigma](F2)] = 0.030

  • wR(F2) = 0.072

  • S = 1.09

  • 6470 reflections

  • 293 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.49 e Å-3

  • [Delta][rho]min = -0.48 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: BG2483 ).


Acknowledgements

This work was supported by FONDECYT through grant No. 3110066. MF thanks the Becaschile Programme (Chile) for support through a postdoctoral fellowship.

References

Agilent (2011). CrysAlis PRO. Agilent Technologies UK Ltd, Yarnton, England.
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]
Faulkner, C. W., Ingham, S. L., Khan, M. S., Lewis, J., Long, N. J. & Raithby, P. R. (1994). J. Organomet. Chem. 482, 139-145.  [CrossRef] [ChemPort]
Fox, M. A., Harris, J. E., Heider, S., Pérez-Gregorio, V., Zakrzewska, M. E., Farmer, J. D., Yufit, D. S., Howard, J. A. K. & Low, P. J. (2009). J. Organomet. Chem. 694, 2350-2358.  [CSD] [CrossRef] [ChemPort]
Gauthier, N., Olivier, C., Rigaut, S., Touchard, D., Roisnel, T., Humphrey, M. G. & Paul, F. (2008). Organometallics, 27, 1063-1072.  [CSD] [CrossRef] [ChemPort]
Hu, Q. Y., Lu, W. X., Tang, H. D., Sung, H. H. Y., Wen, T. B., Williams, I. D., Wong, G. K. L., Lin, Z. & Jia, G. (2005). Organometallics, 24, 3966-3973.  [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Younus, M., Long, N. J., Raithby, P. R., Lewis, J., Page, N. A., White, A. J. P., Williams, D. J., Colbert, M. C. B., Hodge, A. J. & Khan, M. S. (1999). J. Organomet. Chem. 578, 198-209.  [CSD] [CrossRef] [ChemPort]
Zhu, Y., Millet, D. B., Wolf, M. O. & Rettig, S. J. (1999). Organometallics, 18, 1930-1938.  [CrossRef] [ChemPort]


Acta Cryst (2012). E68, m1445  [ doi:10.1107/S1600536812044558 ]

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