copper(II) perchlorate

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May 14, 2007 - 3.359 (5). 156. C32—H32BБББO2iii. 0.97. 2.55. 3.362 (5). 141. C18—H18БББO3iv. 0.93. 2.48. 3.091 (5). 123. C24—H24БББN40. 0.93. 2.57.
electronic reprint Acta Crystallographica Section E

Structure Reports Online ISSN 1600-5368

Editors: W. Clegg and D. G. Watson

(Thiocyanato- N)(tris 2-[(3-phenylallylidene)amino]ethylamine4 N,N ,N ,N )copper(II) perchlorate ¼

¼¼

¼¼¼

Aliakbar Dehno Khalaji, Mehdi Amirnasr and Kurt J. Schenk

Copyright © International Union of Crystallography Author(s) of this paper may load this reprint on their own web site provided that this cover page is retained. Republication of this article or its storage in electronic databases or the like is not permitted without prior permission in writing from the IUCr.

Acta Cryst. (2007). E63, m1674–m1675

Khalaji et al.

¯

[Cu(NCS)(C33 H36 N4 )]ClO4

metal-organic compounds Acta Crystallographica Section E

Experimental

Structure Reports Online

Crystal data

ISSN 1600-5368

(Thiocyanato-jN)(tris{2-[(3-phenylallylidene)amino]ethyl}amine-j4N,N0 ,N0 0 ,N0 0 0 )copper(II) perchlorate

 = 91.638 (11) ˚3 V = 1705.5 (4) A Z=2 Mo K radiation  = 0.82 mm1 T = 95 (1) K 0.31  0.23  0.22 mm

[Cu(NCS)(C33H36N4)]ClO4 Mr = 709.73 Triclinic, P1 ˚ a = 10.1328 (13) A ˚ b = 12.3212 (17) A ˚ c = 15.0666 (18) A  = 108.147 (10)  = 105.921 (10)

Data collection a

a

Aliakbar Dehno Khalaji, Mehdi Amirnasr and Kurt J. Schenkb* a

Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Iran, and bLCr1-IPMC-FSB, E´cole Polytechnique Fe´de´rale de Lausanne, Le Cubotron, Room 521, Dorigny, CH-1015 Lausanne, Switzerland Correspondence e-mail: [email protected] Received 21 April 2007; accepted 14 May 2007

Stoe IPDS II diffractometer Absorption correction: integration (X-RED32; Stoe & Cie, 2005) Tmin = 0.773, Tmax = 0.859

20318 measured reflections 6704 independent reflections 5751 reflections with I > 2(I) Rint = 0.068

Refinement R[F 2 > 2(F 2)] = 0.060 wR(F 2) = 0.168 S = 1.18 6704 reflections

416 parameters H-atom parameters constrained ˚ 3 max = 0.67 e A ˚ 3 min = 0.75 e A

˚ ; R factor = Key indicators: single-crystal X-ray study; T = 95 K; mean (C–C) = 0.007 A 0.060; wR factor = 0.168; data-to-parameter ratio = 16.1.

Table 1

˚ ,  ). Hydrogen-bond geometry (A

In the title compound, [Cu(NCS)(ca3-tren)]ClO4, [ca3tren = tris(trans-cinnamaldehyde)tris(2-aminoethyl)amine, C33H36N4], a tetradentate Schiff base ca3tren ligand and a thiocyanate anion coordinate to a CuII ion, forming a CuN5 distorted trigonal–bipyramidal geometry. Cohesion of the crystal structure is provided by weak intra- and intermolecular C— H  O and C—H  N hydrogen-bonding intractions.

D—H  A

D—H

H  A

D  A

D—H  A

C12—H12B  O1i C21—H21A  O1ii C21—H21A  O2ii C32—H32B  O2iii C18—H18  O3iv C24—H24  N40 C34—H34  N40

0.97 0.97 0.97 0.97 0.93 0.93 0.93

2.55 2.49 2.45 2.55 2.48 2.57 2.58

3.521 3.320 3.359 3.362 3.091 3.205 3.240

176 143 156 141 123 126 128

(5) (5) (5) (5) (5) (5) (5)

Symmetry codes: (i) x; y þ 1; z þ 1; (ii) x; y; z  1; (iii) x þ 1; y þ 1; z þ 1; (iv) x; y þ 1; z.

Related literature For related literature, see: Abdus & Aoki (2001); Alyea et al. (1990); Chen et al. (2000); Kickelbick et al. (2003); Kwak et al. (1999); Laskowski et al. (1975); Lu et al. (1996); Massoud et al. (1999); Patra & Goldberg (2003); Raab et al. (2001); Saha et al. (2003); Scarpellini et al. (2004); Su et al. (1999); Wei et al. (1994).

Data collection: X-AREA (Stoe & Cie, 2006); cell refinement: X-RED32 (Stoe & Cie, 2005); data reduction: X-RED32; program(s) used to solve structure: DIRDIF96 (Beurskens et al., 1996); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1996); software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

MA and ADK acknowledge partial support of this work by the Isfahan University of Technology Research Council. ADK fully acknowledges a doctoral scholarship from Golestan University. Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH2374).

References Abdus Salam, Md. & Aoki, K. (2001). Inorg. Chim. Acta, 314, 71–82. Alyea, E. C., Ferguson, G., Jennings, M. C. & Xu, Z. (1990). Polyhedron, 9, 739–741. Beurskens, P. T., Beurskens, G., Bosman, W. P., de Gelder, R., Garcia-Granda, S., Gould, R. O., Israe¨l, R. & Smits, M. M. (1996). The DIRDIF96 System of Programs. Laboratorium voor Kristallografie, Katholieke Universiteit Nijmegen, The Netherlands. Chen, Z., Karasek, N., Craig, D. C. & Colbran, S. B. (2000). J. Chem. Soc. Dalton Trans. pp. 3445–3452.

m1674

# 2007 International Union of Crystallography

doi:10.1107/S1600536807023756

electronic reprint

Acta Cryst. (2007). E63, m1674–m1675

metal-organic compounds Kickelbick, G., Amirnasr, M., Khalaji, A. D. & Dehghanpour, S. (2003). Aust. J. Chem. 56, 323–328. Kwak, B., Cho, K. W., Pyo, M. & Lah, M. S. (1999). Inorg. Chim. Acta, 290, 21– 27. Laskowski, E. J., Duggan, D. M. & Hendrickson, D. N. (1975). Inorg. Chem. 14, 2449–2459. Lu, Z.-L., Duan, C.-Y., Tian, Y.-P., You, X.-Z., Fun, H.-K. & Yip, B.-C. (1996). Polyhedron, 15, 1769–1774. Massoud, S. S., Mautner, F. A., Abu-Youssef, M. A. M. & Shuaib, N. M. (1999). Polyhedron, 18, 2061–2067. Patra, G. K. & Goldberg, I. (2003). Eur. J. Inorg. Chem. pp. 969–977. Raab, V., Kipke, J., Burghaus, O. & Sundermeyer, J. (2001). Inorg. Chem. 40, 6964–6971. Saha, M. K., Fronczek, F. R., Ress, L. H. & Bernal, I. (2003). Inorg. Chem. Commun. 6, 983–988.

Acta Cryst. (2007). E63, m1674–m1675

Scarpellini, M., Neves, A., Castellano, E. E., deAlmeida Neves, E. F. & Franco, D. W. (2004). Polyhedron, 23, 511–518. Sheldrick, G. M. (1996). SHELXTL. Version 5.05. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Sheldrick, G. M. (1997). SHELXL97. University of Go¨ttingen, Germany. Spek, A. L. (2003). J. Appl. Cryst. 36, 7–13. Stoe & Cie (2005). X-RED32. Version 1.31. Stoe & Cie GmbH, Darmstadt, Germany. Stoe & Cie (2006). X-AREA. Version 1.36. Stoe & Cie GmbH, Darmstadt, Germany. Su, C.-Y., Kang, B.-S., Wen, T.-B., Tong, Y.-X., Yang, X.-P., Zhang, C., Liu, H.-Q. & Sun, J. (1999). Polyhedron, 18, 1577–1585. Wei, N., Murthy, N. N., Chen, Q., Zubieta, J. & Karlin, K. D. (1994). Inorg. Chem. 33, 1953–1965.

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