Bis(1,10-phenanthroline-κ2N,N′)(sulfato-O)copper(II) propane-1,3-diol monosolvate

Zhong, K.-L.

doi:10.1107/S1600536812047721

Volume 68
Part 12
Page m1555
December 2012

Received 12 November 2012
Accepted 20 November 2012
Online 28 November 2012

Key indicators
Single-crystal X-ray study
T = 223 K
Mean (C-C) = 0.007 Å
R = 0.036
wR = 0.094
Data-to-parameter ratio = 11.4
Details

Bis(1,10-phenanthroline-²N,N')(sulfato-O)copper(II) propane-1,3-diol monosolvate

Kai-Long Zhong ^a ^*

^aDepartment of Applied Chemistry, Nanjing College of Chemical Technology, Nanjing 210048, People's Republic of China
Correspondence e-mail: zklong76@163.com

In the title compound, [Cu(SO₄)(C₁₂H₈N₂)₂]·C₃H₈O₂, the Cu^II ion is bonded to two chelating 1,10-phenanthroline (phen) ligands and one O atom from a monodentate sulfate ligand in a distorted square-based pyramidal arrangement, with the O atom in a basal site. The two chelating N₂C₂ groups subtend a dihedral angle of 71.10 (15)°. In the crystal, the solvent molecule forms two O-HO hydrogen bonds to its adjacent complex molecule. The chosen crystal was found to be a racemic twin; the presence of pseudosymmetry in the structure suggests the higher symmetry space group C2/c, but attempts to refine the structure in this space group resulted in an unsatisfactory model and high R and wR values.

Related literature

For the ethane-1,2-diol solvate of the title complex, see: Zhong (2011a) and for the propane-1,2-diol solvate of the title complex, see: Zhong (2011b). For related structures of five-coordinate copper complexes and background references, see: Murphy & Hathaway (2003); Potocnák et al. (2008).

Experimental

Crystal data

[Cu(SO₄)(C₁₂H₈N₂)₂]·C₃H₈O₂
M_r = 596.10
Monoclinic, C c
a = 17.523 (4) Å
b = 12.562 (3) Å
c = 13.438 (3) Å
= 123.44 (3)°
V = 2468.4 (13) Å³
Z = 4
Mo K radiation
= 1.02 mm^-1
T = 223 K
0.30 × 0.20 × 0.20 mm

Data collection

Rigaku Mercury CCD diffractometer
Absorption correction: multi-scan (REQAB; Jacobson, 1998) T_min = 0.750, T_max = 1.000
6895 measured reflections
4049 independent reflections
3892 reflections with I > 2(I)
R_int = 0.017

Refinement

R[F² > 2(F²)] = 0.036
wR(F²) = 0.094
S = 1.07
4049 reflections
354 parameters
2 restraints
H-atom parameters constrained
_max = 0.70 e Å^-3
_min = -0.82 e Å^-3
Absolute structure: Flack (1983), 1224 Friedel pairs
Flack parameter: 0.56 (1)

Table 1
Selected bond lengths (Å)

Cu1-O1	1.956 (3)
Cu1-N1	2.001 (3)
Cu1-N3	2.009 (3)
Cu1-N2	2.071 (3)
Cu1-N4	2.175 (4)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O5-H5BO3	0.82	1.99	2.788 (4)	166
O6-H6BO4	0.82	2.01	2.817 (5)	166

Data collection: CrystalClear (Rigaku, 2007); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB6990 ).

Acknowledgements

This work was supported by the Scientific Research Foundation of Nanjing College of Chemical Technology (grant No. NHKY-2010-17).

References

Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Jacobson, R. (1998). REQAB. Molecular Structure Corporation, The Woodlands, Texas, USA.
Murphy, B. & Hathaway, B. (2003). Coord. Chem. Rev. 243, 237-262.
Potocnák, I., Spilovský, M. & Trávnícek, Z. (2008). Acta Cryst. C64, m161-m163.
Rigaku (2007). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Zhong, K.-L. (2011a). Acta Cryst. E67, m1215-m1216.
Zhong, K.-L. (2011b). Z. Kristallogr. New Cryst. Struct. 226, 286-288.

metal-organic compounds

Bis(1,10-phenanthroline-2N,N')(sulfato-O)copper(II) propane-1,3-diol monosolvate