Acetonitrile­bis­(2,9-dimethyl-1,10-phen­an­throline)copper(II) bis­(tetra­fluorido­borate)

Watton, S.P.

doi:10.1107/S1600536810042285

Volume 66
Part 11
Page m1449
November 2010

Received 7 October 2010
Accepted 18 October 2010
Online 23 October 2010

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
Disorder in solvent or counterion
R = 0.046
wR = 0.122
Data-to-parameter ratio = 23.0
Details

Acetonitrilebis(2,9-dimethyl-1,10-phenanthroline)copper(II) bis(tetrafluoridoborate)

Stephen P. Watton ^a ^*

^aDepartment of Chemistry and Biochemistry, Central Connecticut State University, 1615 Stanley Street, New Britain, CT 06050, USA
Correspondence e-mail: wattonstp@ccsu.edu

The title compound, [Cu(CH₃CN)(C₁₂H₁₂N₂)₂](BF₄)₂, crystallizes with two copper-containing cations and four tetrafluoroborate anions in the asymmetric unit. The structure represents a second crystal form of the salt, the first being an acetonitrile solvate [Watton (2009). Acta Cryst. E65, m585-m586]. The complex cation has a distorted trigonal-bipyramidal geometry, whereas the previous structure exhibits a distorted square-pyramidal geometry. One of the four BF₄^- counter-ions is disordered, with a refined site occupancy of 0.8615 (17):0.1385 (17).

Related literature

For the acetonitrile solvate structure, see: Watton (2009). For geometrical analysis, see: Addison et al. (1984); Holmes (1984); Watton (2010). For electrochemical behaviour of similar complexes, see: James & Williams (1961). For the characteristic colour of four-coordinate Cu(II) species, see: Miller et al. (1998).

Experimental

Crystal data

[Cu(C₂H₃N)(C₁₂H₁₂N₂)₂](BF₄)₂
M_r = 694.72
Monoclinic, P 2₁ /c
a = 14.7973 (3) Å
b = 18.5356 (3) Å
c = 22.5770 (4) Å
= 105.2524 (18)°
V = 5974.23 (19) Å³
Z = 8
Mo K radiation
= 0.81 mm^-1
T = 293 K
0.20 × 0.20 × 0.15 mm

Data collection

Oxford Diffraction Sapphire 3 diffractometer
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ) T_min = 0.765, T_max = 1.000
40609 measured reflections
19629 independent reflections
13249 reflections with I > 2(I)
R_int = 0.026

Refinement

R[F² > 2(F²)] = 0.046
wR(F²) = 0.122
S = 1.07
19629 reflections
855 parameters
30 restraints
H-atom parameters constrained
_max = 1.06 e Å^-3
_min = -0.88 e Å^-3

Data collection: CrysAlis CCD (Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ); cell refinement: CrysAlis RED (Oxford Diffraction, 2006 $[Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]$ ); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: publCIF (Westrip, 2010).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FJ2351 ).

References

Addison, A. W., Rao, T. R., Reedick, J., van Rijn, J. & Verschoor, G. C. (1984). J. Chem. Soc. Dalton Trans. pp. 1949-1956.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
Holmes, R. R. (1984). Prog. Inorg. Chem. 32, 119-235.
James, B. R. & Williams, R. J. P. (1961). J. Chem. Soc. pp. 2007-2019.
Miller, M. T., Gantzel, P. K. & Karpishin, T. B. (1998). Inorg. Chem. 37, 2285-2290.
Oxford Diffraction (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Watton, S. P. (2009). Acta Cryst. E65, m585-m586.
Watton, S. P. (2010). Acta Cryst. E66, m1359.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

metal-organic compounds