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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 [sigma](C-C) = 0.007 Å
R = 0.036
wR = 0.094
Data-to-parameter ratio = 11.4
Details
Open access

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

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 CuII 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-H...O 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[Zhong, K.-L. (2011a). Acta Cryst. E67, m1215-m1216.]) and for the propane-1,2-diol solvate of the title complex, see: Zhong (2011b[Zhong, K.-L. (2011b). Z. Kristallogr. New Cryst. Struct. 226, 286-288.]). For related structures of five-coordinate copper complexes and background references, see: Murphy & Hathaway (2003[Murphy, B. & Hathaway, B. (2003). Coord. Chem. Rev. 243, 237-262.]); Potocnák et al. (2008[Potocnák, I., Spilovský, M. & Trávnícek, Z. (2008). Acta Cryst. C64, m161-m163.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(SO4)(C12H8N2)2]·C3H8O2

  • Mr = 596.10

  • Monoclinic, C c

  • a = 17.523 (4) Å

  • b = 12.562 (3) Å

  • c = 13.438 (3) Å

  • [beta] = 123.44 (3)°

  • V = 2468.4 (13) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 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[Jacobson, R. (1998). REQAB. Molecular Structure Corporation, The Woodlands, Texas, USA.]) Tmin = 0.750, Tmax = 1.000

  • 6895 measured reflections

  • 4049 independent reflections

  • 3892 reflections with I > 2[sigma](I)

  • Rint = 0.017

Refinement
  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.094

  • S = 1.07

  • 4049 reflections

  • 354 parameters

  • 2 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 0.70 e Å-3

  • [Delta][rho]min = -0.82 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 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-H...A D-H H...A D...A D-H...A
O5-H5B...O3 0.82 1.99 2.788 (4) 166
O6-H6B...O4 0.82 2.01 2.817 (5) 166

Data collection: CrystalClear (Rigaku, 2007[Rigaku (2007). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalClear; 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: XP in SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); 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.  [CrossRef] [details]
Jacobson, R. (1998). REQAB. Molecular Structure Corporation, The Woodlands, Texas, USA.
Murphy, B. & Hathaway, B. (2003). Coord. Chem. Rev. 243, 237-262.  [ISI] [CrossRef] [ChemPort]
Potocnák, I., Spilovský, M. & Trávnícek, Z. (2008). Acta Cryst. C64, m161-m163.  [CrossRef] [details]
Rigaku (2007). CrystalClear. Rigaku Corporation, Tokyo, Japan.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhong, K.-L. (2011a). Acta Cryst. E67, m1215-m1216.  [CSD] [CrossRef] [details]
Zhong, K.-L. (2011b). Z. Kristallogr. New Cryst. Struct. 226, 286-288.  [ChemPort]


Acta Cryst (2012). E68, m1555  [ doi:10.1107/S1600536812047721 ]

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