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Volume 66 
Part 7 
Page m828  
July 2010  

Received 9 June 2010
Accepted 16 June 2010
Online 23 June 2010

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Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.006 Å
R = 0.051
wR = 0.153
Data-to-parameter ratio = 13.1
Details
Open access

Bis{2-[(2-benzoylhydrazin-1-ylidene)methyl]-6-methoxyphenolato}iron(III) chloride monohydrate

Li-Fei Zou,a Yu-Qin Ma,a Gui-Miao Yu,a Feng-Jiao Gana and Yun-Hui Lia*

aSchool of Chemistry and Environmental Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China
Correspondence e-mail: liyh@cust.edu.cn

In the title mononuclear iron(III) complex, [Fe(C15H13N2O3)2]Cl·H2O, the FeIII atom has a distorted octahedral geometry and is six-coordinated by four O atoms and two N atoms from two ligands. In the crystal structure, the complex cations, Cl- anions and water molecules are connected into a chain along [100] through N-H...O, O-H...Cl and N-H...Cl hydrogen bonds. Two adjacent chains are linked by O-H...O hydrogen bonds.

Related literature

For the applications of metal-Schiff base compounds, see: Dilworth (1976[Dilworth, J.-R. (1976). Coord. Chem. Rev. 21, 29-62.]); Merchant & Clothia (1970[Merchant, J. R. & Clothia, D. S. (1970). J. Med. Chem. 13, 335-336.]); Pickart et al. (1983[Pickart, L., Goodwin, W. H., Burgua, W., Murphy, T. B. & Johnson, D. K. (1983). Biochem. Pharmacol. 32, 3868-3871.]). For the ligand synthesis, see: Pouralimardan et al. (2007[Pouralimardan, O., Chamayou, A. C., Janiak, C. & Monfared, H. H. (2007). Inorg. Chim. Acta, 360, 1599-1608.]); Sacconi (1954[Sacconi, L. (1954). Z. Anorg. Allg. Chem. 275, 249-256.]). For related structures, see: Gao et al. (1998[Gao, S., Weng, Z.-Q. & Liu, S.-X. (1998). Polyhedron, 17, 3595-3606.]); Monfared et al. (2007[Monfared, H. H., Sadighian, S., Kamyabi, M. A. & Mayer, P. (2007). J. Mol. Catal. A, 304, 139-146.]); Yu et al. (2010[Yu, G.-M., Li, Y.-H., Zou, L.-F., Zhu, J.-W. & Liu, X.-Q. (2010). Acta Cryst. E66, m693-m694.]).

[Scheme 1]

Experimental

Crystal data

  • [Fe(C15H13N2O3)2]Cl·H2O

  • Mr = 647.86

  • Monoclinic, P 21 /c

  • a = 12.7778 (10) Å

  • b = 22.7113 (18) Å

  • c = 10.0604 (7) Å

  • [beta] = 94.542 (1)°

  • V = 2910.4 (4) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.67 mm-1

  • T = 296 K

  • 0.24 × 0.18 × 0.15 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 = 0.857, Tmax = 0.907

  • 14540 measured reflections

  • 5098 independent reflections

  • 3508 reflections with I > 2[sigma](I)

  • Rint = 0.052
Refinement

  • R[F2 > 2[sigma](F2)] = 0.051

  • wR(F2) = 0.153

  • S = 0.98

  • 5098 reflections

  • 390 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.95 e Å-3

  • [Delta][rho]min = -0.48 e Å-3

Table 1
Selected bond lengths (Å)

Fe1-O1 2.070 (3)
Fe1-O2 1.904 (3)
Fe1-O4 2.062 (3)
Fe1-O5 1.901 (3)
Fe1-N2 2.106 (3)
Fe1-N4 2.124 (3)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
N1-H1B...Cl1i 0.86 2.25 3.087 (3) 163
N3-H3B...O1W 0.86 1.92 2.759 (4) 164
O1W-H1WA...O5ii 0.85 2.39 3.045 (4) 134
O1W-H1WB...Cl1 0.85 2.37 3.198 (3) 163
Symmetry codes: (i) x-1, y, z; (ii) -x+1, -y+1, -z+2.

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT-Plus (Bruker, 2007[Bruker (2007). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT-Plus; 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: DIAMOND (Brandenburg, 1999[Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97 and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43. Submitted.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HY2322 ).

Acknowledgements

We thank the Jilin Environmental Protection Bureau Foundation of China (2007-28) and Changchun University of Science and Technology for financial support.

References

Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2007). SMART and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA.
Dilworth, J.-R. (1976). Coord. Chem. Rev. 21, 29-62.  [CrossRef] [ChemPort] [ISI]
Gao, S., Weng, Z.-Q. & Liu, S.-X. (1998). Polyhedron, 17, 3595-3606.  [ISI] [CrossRef] [ChemPort]
Merchant, J. R. & Clothia, D. S. (1970). J. Med. Chem. 13, 335-336.  [CrossRef] [ChemPort] [PubMed] [ISI]
Monfared, H. H., Sadighian, S., Kamyabi, M. A. & Mayer, P. (2007). J. Mol. Catal. A, 304, 139-146.
Pickart, L., Goodwin, W. H., Burgua, W., Murphy, T. B. & Johnson, D. K. (1983). Biochem. Pharmacol. 32, 3868-3871.  [CrossRef] [ChemPort] [PubMed] [ISI]
Pouralimardan, O., Chamayou, A. C., Janiak, C. & Monfared, H. H. (2007). Inorg. Chim. Acta, 360, 1599-1608.  [ISI] [CSD] [CrossRef] [ChemPort]
Sacconi, L. (1954). Z. Anorg. Allg. Chem. 275, 249-256.  [CrossRef] [ChemPort]
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43. Submitted.
Yu, G.-M., Li, Y.-H., Zou, L.-F., Zhu, J.-W. & Liu, X.-Q. (2010). Acta Cryst. E66, m693-m694.  [CrossRef] [details]

Acta Cryst (2010). E66, m828  [ doi:10.1107/S1600536810023226 ]

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