[Journal logo]

Volume 68 
Part 5 
Pages m558-m559  
May 2012  

Received 12 March 2012
Accepted 1 April 2012
Online 13 April 2012

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](C-C) = 0.005 Å
R = 0.047
wR = 0.119
Data-to-parameter ratio = 15.6
Details
Open access

Aqua[1-(1,10-phenanthrolin-2-yl-[kappa]2N,N')-1H-pyrazol-3-amine-[kappa]N2](sulfato-[kappa]O)copper(II) methanol monosolvate dihydrate

aCollege of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan 250014, People's Republic of China,bSchool for Cadres of Shandong Bureau of Quality and Technical Supervision, Jinan 250014, People's Republic of China, and cShandong Academy of Medical Science Graduate Education Center, Jinan 250062, People's Republic of China
Correspondence e-mail: shijingmin1955@gmail.com

In the title compound, [Cu(SO4)(C15H11N5)(H2O)]·CH3OH·2H2O, the CuII ion is in a distorted square-pyramidal geometry, in which three N atoms from the chelating 1-(1,10-phenanthrolin-2-yl)-1H-pyrazol-3-amine ligand and one O atom from a sulfate anion define the basal plane and the O atom from the coordinating water molecule is located at the apex. In the crystal, hydrogen-bonding interactions involving the coordinating and solvent water molecules, the methanol solvent molecule and the amine group (one with an intramolecular interaction to one of the sulfate O atoms) of the complex are observed. [pi]-[pi] interactions between symmetry-related phenantroline moieties, with a shortest centroid-centroid interaction of 3.573 (2)°, are also present.

Related literature

For related structures, see: Li et al. (2011a[Li, H., Zhang, S. D., Xie, L. M., Yu, L. & Shi, J. M. (2011a). J. Coord. Chem. 64, 1456-1468.],b[Li, H., Zhang, S. D., Xie, L. M., Yu, L. & Shi, J. M. (2011b). J. Coord. Chem. 64, 3595-3608.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(SO4)(C15H11N5)(H2O)]·CH4O·2H2O

  • Mr = 506.98

  • Monoclinic, P 21 /n

  • a = 8.0190 (13) Å

  • b = 18.489 (3) Å

  • c = 14.086 (2) Å

  • [beta] = 104.551 (2)°

  • V = 2021.4 (6) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.24 mm-1

  • T = 298 K

  • 0.22 × 0.15 × 0.11 mm

Data collection
  • Bruker SMART APEX CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.772, Tmax = 0.876

  • 11702 measured reflections

  • 4394 independent reflections

  • 3434 reflections with I > 2[sigma](I)

  • Rint = 0.038

Refinement
  • R[F2 > 2[sigma](F2)] = 0.047

  • wR(F2) = 0.119

  • S = 1.03

  • 4394 reflections

  • 281 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.52 e Å-3

  • [Delta][rho]min = -0.31 e Å-3

Table 1
Selected bond lengths (Å)

Cu1-O3 1.906 (2)
Cu1-N2 1.934 (2)
Cu1-N3 2.068 (2)
Cu1-N1 2.090 (2)
Cu1-O5 2.220 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O5-H4...O7 0.89 1.79 2.671 (4) 167
O5-H5...O8 0.89 1.90 2.774 (4) 164
O6-H12...O1 0.85 1.89 2.668 (4) 152
O7-H6...O6 0.84 2.10 2.878 (5) 153
O7-H7...O4i 0.89 1.84 2.726 (4) 173
O8-H17...O6ii 0.90 2.07 2.906 (5) 154
O8-H18...O2iii 0.90 2.09 2.957 (4) 163
N5-H5A...O4 0.86 2.19 2.916 (4) 143
N5-H5B...O2ii 0.86 2.17 3.022 (4) 175
Symmetry codes: (i) x-1, y, z; (ii) [x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (iii) [x-{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}].

Data collection: SMART (Bruker, 1997[Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 1997[Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT (Bruker, 200[Bruker (2000). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2604 ).


Acknowledgements

The authors thank the Natural Science Foundation of Shandong Province of China (No. ZR2009BM026).

References

Bruker (1997). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2000). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Li, H., Zhang, S. D., Xie, L. M., Yu, L. & Shi, J. M. (2011a). J. Coord. Chem. 64, 1456-1468.  [ISI] [CSD] [CrossRef] [ChemPort]
Li, H., Zhang, S. D., Xie, L. M., Yu, L. & Shi, J. M. (2011b). J. Coord. Chem. 64, 3595-3608.  [ISI] [CSD] [CrossRef] [ChemPort]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m558-m559   [ doi:10.1107/S1600536812014134 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.