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Volume 69 
Part 10 
Pages m559-m560  
October 2013  

Received 21 August 2013
Accepted 20 September 2013
Online 25 September 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.003 Å
Disorder in main residue
R = 0.037
wR = 0.093
Data-to-parameter ratio = 15.8
Details
Open access

{5,5'-Dihydroxy-2,2'-[(2-hydroxypropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) dihydrate

aDepartment of Chemistry, National Changhua University of Education, Changhua, 50058, Taiwan, and bDepartment of Occupational Health and Safety, Chang Jung Christian University, Tainan City, 71101, Taiwan
Correspondence e-mail: scschem@mail.cjcu.edu.tw

In the title complex, [Ni(C17H16N2O5)]·2H2O, the NiII ion is four-coordinated by two azomethine N and two phenolato O atoms of the tetradentate Schiff base ligand in a slightly distorted square-planar geometry. In the six-membered ring containing the metal, the azomethine N atoms and the three C atoms of the connecting 1,3-diaminopropane-2-ol, all atoms except the metal are disordered over two sets of sites with an occupacy ratio of 0.566 (3):0.434 (3). The central C atom of the major component is significantly out of the mean plane of the remaing atoms while the conformation of this ring in the minor component is noticeably different. In the crystal, O-H...O hydrogen bonds involving the lattice water molecules and the hydroxy groups are observed.

Related literature

For related structures, see: Averseng et al. (2001[Averseng, F., Lacroix, P. G., Malfant, I., Perisse, N., Lepetit, C. & Nakatani, K. (2001). Inorg. Chem. 40, 3797-3804.]); Donmez et al. (2007[Donmez, E., Kara, H., Karakas, A., Unver, H. & Elmali, A. (2007). Spectrochim. Acta A, 66, 1141-1146.]). For ring-puckering analysis, see: Cremer & Pople (1975[Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc. 97, 1354-1358.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(C17H16N2O5)]·2H2O

  • Mr = 423.06

  • Monoclinic, P 21 /n

  • a = 8.201 (1) Å

  • b = 17.887 (3) Å

  • c = 11.863 (2) Å

  • [beta] = 92.444 (3)°

  • V = 1738.6 (5) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 1.16 mm-1

  • T = 293 K

  • 0.13 × 0.10 × 0.06 mm

Data collection
  • Bruker BREEZE CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2008[Bruker (2008). SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.]) Tmin = 0.599, Tmax = 0.746

  • 23452 measured reflections

  • 4164 independent reflections

  • 2986 reflections with I > 2[sigma](I)

  • Rint = 0.046

Refinement
  • R[F2 > 2[sigma](F2)] = 0.037

  • wR(F2) = 0.093

  • S = 1.04

  • 4164 reflections

  • 263 parameters

  • 18 restraints

  • H-atom parameters constrained

  • [Delta][rho]max = 0.32 e Å-3

  • [Delta][rho]min = -0.35 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1W...O2 0.82 1.96 2.770 (2) 167
O1W-H1W...O1 0.82 2.53 3.087 (2) 127
O1W-H2W...O4i 0.82 2.18 2.951 (3) 158
O2W-H3W...O1ii 0.82 1.98 2.787 (3) 168
O2W-H4W...O3iii 0.82 2.04 2.837 (2) 165
O3-H3O...O1Wiv 0.82 1.87 2.665 (3) 165
O4-H4O...O2Wv 0.82 1.81 2.626 (3) 171
O5-H5OA...O1Wvi 0.82 1.97 2.78 (3) 166
O5'-H5OB...O1Wvi 0.82 2.28 3.03 (4) 151
Symmetry codes: (i) x-1, y, z; (ii) x, y, z-1; (iii) x+1, y, z-1; (iv) -x+1, -y+1, -z+2; (v) -x+2, -y+1, -z+1; (vi) [-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}].

Data collection: APEX2 (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc. Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). APEX2 and SAINT. Bruker AXS Inc. Madison, Wisconsin, USA.]); data reduction: SAINT; 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: SHELXP (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: MW2116 ).


Acknowledgements

The authors are grateful to the National Science Council of Taiwan for financial support. The authors also wish to acknowledge Dr Chiara Massera, Dipartimento di Chimica, Universita degli Studi di Parma Viale delle Scienze 17/A, 43124 Parma, Italy, for her kind help.

References

Averseng, F., Lacroix, P. G., Malfant, I., Perisse, N., Lepetit, C. & Nakatani, K. (2001). Inorg. Chem. 40, 3797-3804.  [Web of Science] [CSD] [CrossRef] [PubMed] [ChemPort]
Bruker (2007). APEX2 and SAINT. Bruker AXS Inc. Madison, Wisconsin, USA.
Bruker (2008). SADABS. Bruker AXS Inc. Madison, Wisconsin, USA.
Cremer, D. & Pople, J. A. (1975). J. Am. Chem. Soc. 97, 1354-1358.  [CrossRef] [ChemPort] [Web of Science]
Donmez, E., Kara, H., Karakas, A., Unver, H. & Elmali, A. (2007). Spectrochim. Acta A, 66, 1141-1146.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]


Acta Cryst (2013). E69, m559-m560   [ doi:10.1107/S1600536813026007 ]

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