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Volume 68 
Part 1 
Page m28  
January 2012  

Received 9 November 2011
Accepted 4 December 2011
Online 10 December 2011

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Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.004 Å
Disorder in main residue
R = 0.047
wR = 0.126
Data-to-parameter ratio = 12.7
Details
Open access

Poly[[diaquabis([mu]2-4,4'-bipyridyl)iron(II)] bis{2-[(3-carboxypyridin-2-yl)disulfanyl]nicotinate}]

Jie-Jie Shan,a Sheng-Yuan Chaia and Yun-Long Fenga*

aDepartment of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004, Zhejiang, People's Republic of China
Correspondence e-mail: sky37@zjnu.cn

In the title compound, {[Fe(C10H8N2)2(H2O)2](C12H7N2O4S2)2}n, synthesized by hydrothermal reaction, the 4,4'-bipyridyl ligands (one with symmetry 2, one with symmetry [\overline1]) connect Fe2+ cations, forming a cationic layer parallel to (001). The coordination of the Fe2+ cation (site symmetry 2) is octahedral, with four N atoms from four 4,4'-bipyridyl ligands and O atoms from two trans water molecules. Adjacent layers are linked with each other by intermolecular O-H...O hydrogen bonds, forming a three-dimensional supramolecular structure. Parts of the nicotinic acid derivative are equally disordered over two sets of sites.

Related literature

For related structures, see: Smith & Sagatys (2003[Smith, G. & Sagatys, D. S. (2003). Acta Cryst. E59, o540-o541.]); Panagiotis et al. (2003[Panagiotis, C. Z., Sotiris, K. H., Nick, H., Adonis, M., Stavroula, S., Yang, M. & Yu, X. L. (2003). Inorg. Chim. Acta, 343, 361-365.]); Wang et al. (2011[Wang, X. J., Jiang, Z. G., Chen, J. & Feng, Y. L. (2011). Inorg. Chim. Acta, 373, 270-275.]).

[Scheme 1]

Experimental

Crystal data

  • [Fe(C10H8N2)2(H2O)2](C12H7N2O4S2)2

  • Mr = 1018.92

  • Monoclinic, P 2/c

  • a = 11.5161 (2) Å

  • b = 11.6531 (2) Å

  • c = 16.3216 (3) Å

  • [beta] = 102.403 (1)°

  • V = 2139.21 (7) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.62 mm-1

  • T = 296 K

  • 0.21 × 0.07 × 0.05 mm
Data collection

  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996[Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.]) Tmin = 0.938, Tmax = 0.957

  • 32774 measured reflections

  • 4930 independent reflections

  • 3286 reflections with I > 2[sigma](I)

  • Rint = 0.064
Refinement

  • R[F2 > 2[sigma](F2)] = 0.047

  • wR(F2) = 0.126

  • S = 1.05

  • 4930 reflections

  • 389 parameters

  • 127 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.36 e Å-3

  • [Delta][rho]min = -0.58 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1W-H1WA...O3i 0.86 (2) 1.78 (2) 2.634 (3) 172 (3)
O1W-H1WB...O4ii 0.83 (2) 1.96 (2) 2.788 (3) 177 (3)
O2-H2...O4iii 0.86 (2) 1.74 (4) 2.549 (6) 156 (8)
O2'-H2'...O4iii 0.87 (2) 1.93 (3) 2.776 (10) 164 (9)
Symmetry codes: (i) -x+1, -y+1, -z; (ii) x, y, z-1; (iii) x, y-1, z.

Data collection: APEX2 (Bruker, 2006[Bruker (2006). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2006[Bruker (2006). 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: DIAMOND (Brandenburg, 2007[Brandenburg, K. (2007). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RK2316 ).

References

Brandenburg, K. (2007). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2006). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Panagiotis, C. Z., Sotiris, K. H., Nick, H., Adonis, M., Stavroula, S., Yang, M. & Yu, X. L. (2003). Inorg. Chim. Acta, 343, 361-365.
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Smith, G. & Sagatys, D. S. (2003). Acta Cryst. E59, o540-o541.  [CSD] [CrossRef] [details]
Wang, X. J., Jiang, Z. G., Chen, J. & Feng, Y. L. (2011). Inorg. Chim. Acta, 373, 270-275.  [ISI] [CrossRef] [ChemPort]

Acta Cryst (2012). E68, m28  [ doi:10.1107/S1600536811052287 ]

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