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Volume 68 
Part 1 
Pages m55-m56  
January 2012  

Received 7 October 2011
Accepted 11 December 2011
Online 17 December 2011

Key indicators
Single-crystal X-ray study
T = 295 K
Mean [sigma](C-C) = 0.009 Å
Disorder in main residue
R = 0.061
wR = 0.214
Data-to-parameter ratio = 12.2
Details
Open access

catena-Poly[[(diaquacalcium)-bis([mu]-2-fluorobenzoato)-1':1[kappa]3O:O,O';1:1''[kappa]3O,O':O] 2,2'-bipyridine hemisolvate]

aCollege of Material Science and Chemical Engineering, Jinhua College of Profession and Technology, Jinhua, Zhejiang 321017, People's Republic of China, and bState Key Laboratory Base of Novel Functional Materials and Preparation, Science Center of Applied Solid State Chemistry Research, Ningbo University, Ningbo, Zhejiang 315211, People's Republic of China
Correspondence e-mail: zbs_jy@163.com

In the title compound, {[Ca(C7H4FO2)2(H2O)2]·0.5C10H8N2}n, the CaII atom is coordinated by eigth O atoms from four 2-fluorobenzoate ligands and two water molecules, resulting in a distorted CaO8 square-antiprismatic coordination environment. The 2-fluorobenzoate ligand bridges two symmetry-related CaII atoms, giving rise to a chain structure extending along [100]. The distances between the Ca atom and its two symmetry-related counterparts are 4.054 (2) and 4.106 (2) Å. The polymeric chains are connected by classical O-H...N hydrogen bonds into a layer structure parallel to (010). The layers are connected by non-classical C-H...F hydrogen bonds into a three-dimensional supramolecular structure. O-H...O and C-H...O interactions also occur. The uncoordinated 2,2'-bipyridine molecule is located on a centre of symmetry at the mid-point of the bond between the two heterocycles. One of the two benzene rings is disordered over two sites with occupancy factors of 0.60 and 0.40.

Related literature

For other metal complexes with the 2-fluorobenzoato ligand, see: Zhang et al. (2005a[Zhang, B.-S., Zeng, X.-R., Yu, Y.-Y., Fang, X.-N. & Huang, C.-F. (2005a). Z. Kristallogr. New Cryst. Struct. 220, 75-76.],b[Zhang, B.-S., Zeng, X.-R., Fang, X.-N. & Huang, C.-F. (2005b). Z. Kristallogr. New Cryst. Struct. 220, 141-142.]); Zhang (2006[Zhang, B.-S. (2006). Z. Kristallogr. New Cryst. Struct. 221, 355-356.], 2008)[Zhang, B.-S. (2008). Acta Cryst. E64, m1055-m1056.]; Jin (2011[Jin, Z.-N. (2011). Acta Cryst. E67, m440.]). For related structures, see: Zhang (2009[Zhang, B.-S. (2009). Acta Cryst. E65, m1500.]); Karipides et al. (1988[Karipides, A., McKinney, C. & Peiffer, K. (1988). Acta Cryst. C44, 46-48.]).

[Scheme 1]

Experimental

Crystal data
  • [Ca(C7H4FO2)2(H2O)2]·0.5C10H8N2

  • Mr = 432.41

  • Triclinic, [P \overline 1]

  • a = 7.9063 (16) Å

  • b = 10.212 (2) Å

  • c = 12.147 (2) Å

  • [alpha] = 94.68 (3)°

  • [beta] = 104.33 (3)°

  • [gamma] = 92.98 (3)°

  • V = 944.4 (3) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 0.39 mm-1

  • T = 295 K

  • 0.34 × 0.19 × 0.16 mm

Data collection
  • Rigaku R-AXIS RAPID diffractometer

  • Absorption correction: multi-scan (ABSCOR; Higashi, 1995[Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.914, Tmax = 0.939

  • 7478 measured reflections

  • 3306 independent reflections

  • 2136 reflections with I > 2[sigma](I)

  • Rint = 0.053

Refinement
  • R[F2 > 2[sigma](F2)] = 0.061

  • wR(F2) = 0.214

  • S = 1.17

  • 3306 reflections

  • 271 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.64 e Å-3

  • [Delta][rho]min = -0.73 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1A...N1 0.82 2.21 2.835 (5) 133
O1-H1B...O5i 0.82 2.02 2.782 (5) 154
O2-H2A...O4ii 0.82 2.12 2.741 (5) 132
O2-H2B...F1iii 0.82 2.62 3.363 (5) 151
C7-H7...O2i 0.93 2.60 3.189 (7) 122
C10-H10...F2iv 0.93 2.54 3.281 (2) 136
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) -x, -y+2, -z+1; (iii) x, y-1, z; (iv) -x, -y+3, -z+1.

Data collection: RAPID-AUTO (Rigaku, 1998[Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.]); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002[Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC Inc., The Woodlands, Texas, USA.]); 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RK2307 ).


Acknowledgements

The authors gratefully acknowledge the financial support of the Education Office of Zhejiang Province (grant No. 20051316).

References

Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.
Jin, Z.-N. (2011). Acta Cryst. E67, m440.  [CSD] [CrossRef] [details]
Karipides, A., McKinney, C. & Peiffer, K. (1988). Acta Cryst. C44, 46-48.  [CrossRef] [details]
Rigaku (1998). RAPID-AUTO. Rigaku Corporation, Tokyo, Japan.
Rigaku/MSC (2002). CrystalStructure. Rigaku/MSC Inc., The Woodlands, Texas, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Zhang, B.-S. (2006). Z. Kristallogr. New Cryst. Struct. 221, 355-356.  [ChemPort]
Zhang, B.-S. (2008). Acta Cryst. E64, m1055-m1056.  [CSD] [CrossRef] [details]
Zhang, B.-S. (2009). Acta Cryst. E65, m1500.  [CSD] [CrossRef] [details]
Zhang, B.-S., Zeng, X.-R., Fang, X.-N. & Huang, C.-F. (2005b). Z. Kristallogr. New Cryst. Struct. 220, 141-142.  [ChemPort]
Zhang, B.-S., Zeng, X.-R., Yu, Y.-Y., Fang, X.-N. & Huang, C.-F. (2005a). Z. Kristallogr. New Cryst. Struct. 220, 75-76.  [ChemPort]


Acta Cryst (2012). E68, m55-m56   [ doi:10.1107/S1600536811053311 ]

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