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Volume 69 
Part 1 
Pages m68-m69  
January 2013  

Received 4 December 2012
Accepted 15 December 2012
Online 22 December 2012

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](C-C) = 0.007 Å
Disorder in solvent or counterion
R = 0.046
wR = 0.101
Data-to-parameter ratio = 16.9
Details
Open access

Bis[[mu]-bis(diphenylphosphanyl)methane-[kappa]2P:P']([mu]-1-ethylthiourea-[kappa]2S:S)bis[iodidocopper(I)] acetonitrile sesquisolvate

aDepartment of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand, and bDepartment of Chemistry, Faculty of Science, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand
Correspondence e-mail: chaveng.p@psu.ac.th

In the dinuclear title compound, [Cu2I2(C3H8N2S)(C25H22P2)2]·1.5CH3CN, each CuI atom exhibits a distorted tetrahedral coordination with two P atoms from two bis(diphenylphosphanyl)methane (dppm) ligands, one metal-bridging S atom from the 1-ethylthiourea (ettu) ligand and one iodide ion. The dppm ligand and the bridging S atom of the ettu ligand force the two copper atoms into close proximity, leading to the formation of a close intramolecular Cu...Cu contact [3.3747 (17) Å]. The conformation of the dimeric complex is such that the two dppm ligands are located on one side of the dinuclear metal complex, while the two iodine atoms are pointed towards the other side of the complex, a conformation that is stabilized by two intramolecular N-H...I hydrogen bonds between the ettu NH2 and NHEt moieties and the I atoms. Another pair of symmetry-equivalent N-H...I hydrogen bonds is established between neighboring molecules across an inversion center, linking molecules into dimers. The dimers are connected with each other and with the interstitial acetonitrile solvent molecules via a range of weaker C-H...I and C-H...S interactions and through weak C-H...[pi] interactions, leading to the formation of a three-dimensional network. One of the acetonitrile solvent molecules is disordered in a 1:1 ratio across a crystallographic inversion center.

Related literature

For potential applications of related complexes, see: Isab et al. (2010[Isab, A. A., Nawaz, S., Saleem, M., Altaf, M., Monim-ul-Mehboob, M., Ahmad, S. & Evans, H. S. (2010). Polyhedron, 29, 1251-1256.]); Safin et al. (2010[Safin, D. A., Babashkina, M. G., Bolte, M. & Klein, A. (2010). Inorg. Chim. Acta, 363, 1897-1901.]). For examples of dppm as a chelating ligand, see: Yang et al. (2000[Yang, R.-N., Sun, Y.-A., Hou, Y.-M., Hu, X.-Y. & Jin, D.-M. (2000). Inorg. Chim. Acta, 304, 1-6.]); Liaw et al. (2005[Liaw, B.-J., Lobana, T. S., Lin, Y.-W., Wang, J.-C. & Liu, C. W. (2005). Inorg. Chem. 44, 9921-9929.]); Jin et al. (2009[Jin, Q., Chen, L., Yang, L. & Li, P. (2009). Inorg. Chim. Acta, 362, 1743-1748.]). For relevant examples of discrete complexes, see: Colacio et al. (1997[Colacio, E., Cuesta, R. & Moreno, J. M. (1997). Inorg. Chem. 36, 1084-1087.]); Yam et al. (2001[Yam, V. W.-W., Lam, C.-H., Fung, W. K.-M. & Cheung, K.-K. (2001). Inorg. Chem. 40, 3435-3442.]); Zhou et al. (2001[Zhou, W.-B., Dong, Z.-C., Song, J.-L., Zeng, H.-Y., Cao, R., Guo, G.-C., Huang, J.-S. & Li, J. (2001). J. Cluster Sci. 13, 119-136.]); Nimthong et al. (2008[Nimthong, R., Pakawatchai, C., Saithong, S. & Charmant, J. P. H. (2008). Acta Cryst. E64, m977.]); Pakawatchai et al. (2012[Pakawatchai, C., Wattanakanjana, Y., Choto, P. & Nimthong, R. (2012). Acta Cryst. E68, m773-m774.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu2I2(C3H8N2S)(C25H22P2)2]·1.5C2H3N

  • Mr = 1315.37

  • Monoclinic, P 21 /c

  • a = 13.7751 (6) Å

  • b = 24.5147 (11) Å

  • c = 18.0172 (8) Å

  • [beta] = 111.720 (1)°

  • V = 5652.3 (4) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 2.03 mm-1

  • T = 100 K

  • 0.28 × 0.17 × 0.10 mm

Data collection
  • Bruker SMART CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2003[Bruker (2003). SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.670, Tmax = 0.821

  • 53066 measured reflections

  • 10863 independent reflections

  • 9108 reflections with I > 2[sigma](I)

  • Rint = 0.054

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.101

  • S = 1.05

  • 10863 reflections

  • 643 parameters

  • 3 restraints

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

  • [Delta][rho]max = 0.84 e Å-3

  • [Delta][rho]min = -0.55 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

Cg1 is the centroid of the C41-C46 ring.

D-H...A D-H H...A D...A D-H...A
N1-H1A...I2i 0.87 (2) 2.85 (3) 3.645 (4) 152 (4)
N1-H1B...I2 0.84 (2) 2.96 (2) 3.796 (4) 171 (5)
N2-H2...I1 0.88 (2) 2.70 (2) 3.563 (4) 168 (4)
C63-H63...S1ii 0.95 2.95 3.751 (5) 143
C7-H7A...I1iii 0.98 3.02 3.961 (7) 161
C14-H14...Cg1iv 0.95 3.37 (1) 4.08 130
Symmetry codes: (i) -x, -y, -z+1; (ii) [x, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (iii) x+1, y, z; (iv) [-x+1, y+{\script{1\over 2}}, -z+{\script{3\over 2}}].

Data collection: SMART (Bruker, 1998[Bruker (1998). SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2003[Bruker (2003). SAINT and SADABS. 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: Mercury (Macrae et al., 2008[Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.]); software used to prepare material for publication: SHELXL97 and 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: ZL2525 ).


Acknowledgements

Financial support from the Center of Excellence for Innovation in Chemistry (PERCH-CIC), Office of the Higher Education Commission, Ministry of Education, the Department of Chemistry and the Graduate School, Prince of Songkla University is gratefully acknowledged.

References

Bruker (1998). SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2003). SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Colacio, E., Cuesta, R. & Moreno, J. M. (1997). Inorg. Chem. 36, 1084-1087.  [CrossRef] [PubMed] [ChemPort]
Isab, A. A., Nawaz, S., Saleem, M., Altaf, M., Monim-ul-Mehboob, M., Ahmad, S. & Evans, H. S. (2010). Polyhedron, 29, 1251-1256.  [ISI] [CSD] [CrossRef] [ChemPort]
Jin, Q., Chen, L., Yang, L. & Li, P. (2009). Inorg. Chim. Acta, 362, 1743-1748.  [CrossRef] [ChemPort]
Liaw, B.-J., Lobana, T. S., Lin, Y.-W., Wang, J.-C. & Liu, C. W. (2005). Inorg. Chem. 44, 9921-9929.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington, P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R., van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.  [ISI] [CrossRef] [ChemPort] [details]
Nimthong, R., Pakawatchai, C., Saithong, S. & Charmant, J. P. H. (2008). Acta Cryst. E64, m977.  [CSD] [CrossRef] [details]
Pakawatchai, C., Wattanakanjana, Y., Choto, P. & Nimthong, R. (2012). Acta Cryst. E68, m773-m774.  [CSD] [CrossRef] [details]
Safin, D. A., Babashkina, M. G., Bolte, M. & Klein, A. (2010). Inorg. Chim. Acta, 363, 1897-1901.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]
Yam, V. W.-W., Lam, C.-H., Fung, W. K.-M. & Cheung, K.-K. (2001). Inorg. Chem. 40, 3435-3442.  [CrossRef] [PubMed] [ChemPort]
Yang, R.-N., Sun, Y.-A., Hou, Y.-M., Hu, X.-Y. & Jin, D.-M. (2000). Inorg. Chim. Acta, 304, 1-6.  [CrossRef] [ChemPort]
Zhou, W.-B., Dong, Z.-C., Song, J.-L., Zeng, H.-Y., Cao, R., Guo, G.-C., Huang, J.-S. & Li, J. (2001). J. Cluster Sci. 13, 119-136.  [CrossRef]


Acta Cryst (2013). E69, m68-m69   [ doi:10.1107/S1600536812050970 ]

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