Poly[(μ3-pyridine-4-carboxyl­ato-κ3O:O′:N)(pyridin-1-ium-4-carboxyl­ato-κO)(thio­cyanato-κN)cobalt(II)]

Neumann, T.; Werner, J.; Jess, I.; Näther, C.

doi:10.1107/S1600536812044431

Volume 68
Part 12
Page m1435
December 2012

Received 12 September 2012
Accepted 26 October 2012
Online 3 November 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R = 0.045
wR = 0.098
Data-to-parameter ratio = 14.3
Details

Poly[(₃-pyridine-4-carboxylato-³O:O':N)(pyridin-1-ium-4-carboxylato-O)(thiocyanato-N)cobalt(II)]

Tristan Neumann,^a Julia Werner,^a Inke Jess ^a and Christian Näther ^a ^*

^aInstitut für Anorganische Chemie, Christian-Albrechts-Universität Kiel, Max-Eyth-Strasse 2, 24118 Kiel, Germany
Correspondence e-mail: cnaether@ac.uni-kiel.de

In the title compound, [Co(C₆H₅NO₂)(NCS)(C₆H₄NO₂)]_n, the Co²⁺ cation is coordinated by one N and two O atoms of three bridging pyridine-4-carboxylate anions, one O atom of one zwitterionic pyridinium-4-carboxylate ligand and one terminal N-bonding thiocyanate anion within a distorted N₂O₃ trigonal bipyramid. The bridging coordination mode of the ligands leads to the formation of layers parallel to (-101). N-HO hydrogen-bonding interactions within the layers and SS contacts of 3.257 (3) Å between the layers lead to the cohesion of the structure.

Related literature

For general background information on the synthesis and properties of transition metal-thiocyanate coordination polymers, see: Boeckmann & Näther (2010, 2011); Wöhlert et al. (2011).

Experimental

Crystal data

[Co(C₆H₅NO₂)(NCS)(C₆H₄NO₂)]
M_r = 362.22
Monoclinic, P 2₁ /n
a = 8.7857 (7) Å
b = 13.5401 (8) Å
c = 12.2054 (9) Å
= 95.740 (6)°
V = 1444.67 (18) Å³
Z = 4
Mo K radiation
= 1.35 mm^-1
T = 293 K
0.18 × 0.13 × 0.04 mm

Data collection

Stoe IPDS-2 diffractometer
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008) T_min = 0.808, T_max = 0.954
12489 measured reflections
2844 independent reflections
2353 reflections with I > 2(I)
R_int = 0.041

Refinement

R[F² > 2(F²)] = 0.045
wR(F²) = 0.098
S = 1.13
2844 reflections
199 parameters
H-atom parameters constrained
_max = 0.46 e Å^-3
_min = -0.39 e Å^-3

Table 1
Selected bond lengths (Å)

Co1-O22	2.004 (2)
Co1-O21ⁱ	2.004 (2)
Co1-N1	2.010 (4)
Co1-O12	2.097 (2)
Co1-N21ⁱⁱ	2.146 (2)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) $[-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N11-H1NO11ⁱⁱⁱ	0.86	1.80	2.561 (4)	147
Symmetry code: (iii) $[x+{\script{1\over 2}}, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ .

Data collection: X-AREA (Stoe & Cie, 2008); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011); software used to prepare material for publication: publCIF (Westrip, 2010).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2684 ).

Acknowledgements

We gratefully acknowledge financial support by the DFG (project No. NA 720/3-1) and the State of Schleswig-Holstein. We thank Professor Dr Wolfgang Bensch for access to his experimental facilities.

References

Boeckmann, J. & Näther, C. (2010). Dalton Trans. 39, 11019-11026.
Boeckmann, J. & Näther, C. (2011). Chem. Commun. 47, 7104-7106.
Brandenburg, K. (2011). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Stoe & Cie (2008). X-AREA, X-RED32 and X-SHAPE. Stoe & Cie, Darmstadt, Germany.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.
Wöhlert, S., Boeckmann, J., Wriedt, M. & Näther, C. (2011). Angew. Chem. Int. Ed. 50, 6920-6923.

metal-organic compounds

Poly[(3-pyridine-4-carboxylato-3O:O':N)(pyridin-1-ium-4-carboxylato-O)(thiocyanato-N)cobalt(II)]