catena-Poly[[(diaqua­calcium)-bis­(μ-2-fluorobenzoato)-1′:1κ3O:O,O′;1:1′′κ3O,O′:O] 2,2′-bipyridine hemi­solvate]

Zhang, B.-S.; Lin, J.-L.; Jin, X.-F.; Huang, R.; Luo, L.-L.

doi:10.1107/S1600536811053311

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 (C-C) = 0.009 Å
Disorder in main residue
R = 0.061
wR = 0.214
Data-to-parameter ratio = 12.2
Details

catena-Poly[[(diaquacalcium)-bis(-2-fluorobenzoato)-1':1³O:O,O';1:1''³O,O':O] 2,2'-bipyridine hemisolvate]

Bi-Song Zhang,^a ^* Jian-Li Lin,^b Xiu-Fang Jin,^a Rong Huang ^a and Ling-Ling Luo ^a

^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 Ca^II 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 Ca^II 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-HN hydrogen bonds into a layer structure parallel to (010). The layers are connected by non-classical C-HF hydrogen bonds into a three-dimensional supramolecular structure. O-HO and C-HO 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,b); Zhang (2006, 2008); Jin (2011). For related structures, see: Zhang (2009); Karipides et al. (1988).

Experimental

Crystal data

[Ca(C₇H₄FO₂)₂(H₂O)₂]·0.5C₁₀H₈N₂
M_r = 432.41
Triclinic, $[P \overline 1]$
a = 7.9063 (16) Å
b = 10.212 (2) Å
c = 12.147 (2) Å
= 94.68 (3)°
= 104.33 (3)°
= 92.98 (3)°
V = 944.4 (3) Å³
Z = 2
Mo K radiation
= 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) T_min = 0.914, T_max = 0.939
7478 measured reflections
3306 independent reflections
2136 reflections with I > 2(I)
R_int = 0.053

Refinement

R[F² > 2(F²)] = 0.061
wR(F²) = 0.214
S = 1.17
3306 reflections
271 parameters
H-atom parameters constrained
_max = 0.64 e Å^-3
_min = -0.73 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1AN1	0.82	2.21	2.835 (5)	133
O1-H1BO5ⁱ	0.82	2.02	2.782 (5)	154
O2-H2AO4ⁱⁱ	0.82	2.12	2.741 (5)	132
O2-H2BF1ⁱⁱⁱ	0.82	2.62	3.363 (5)	151
C7-H7O2ⁱ	0.93	2.60	3.189 (7)	122
C10-H10F2^iv	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); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); 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.
Karipides, A., McKinney, C. & Peiffer, K. (1988). Acta Cryst. C44, 46-48.
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.
Zhang, B.-S. (2006). Z. Kristallogr. New Cryst. Struct. 221, 355-356.
Zhang, B.-S. (2008). Acta Cryst. E64, m1055-m1056.
Zhang, B.-S. (2009). Acta Cryst. E65, m1500.
Zhang, B.-S., Zeng, X.-R., Fang, X.-N. & Huang, C.-F. (2005b). Z. Kristallogr. New Cryst. Struct. 220, 141-142.
Zhang, B.-S., Zeng, X.-R., Yu, Y.-Y., Fang, X.-N. & Huang, C.-F. (2005a). Z. Kristallogr. New Cryst. Struct. 220, 75-76.

metal-organic compounds

catena-Poly[[(diaquacalcium)-bis(-2-fluorobenzoato)-1':13O:O,O';1:1''3O,O':O] 2,2'-bipyridine hemisolvate]