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Volume 69 
Part 3 
Page m153  
March 2013  

Received 7 January 2013
Accepted 4 February 2013
Online 16 February 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.038
wR = 0.096
Data-to-parameter ratio = 18.2
Details
Open access

Poly[bis(1,3-dimethyl-1,3-diazinan-2-one)(2,5-dioxidoterephthalato)zirconium(IV)]

aCentre for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo, PO Box 1126, 0315 Oslo, Norway,bCentre for Materials Science and Nanotechnology &, inGAP National Centre of Research-based Innovation, Department of Chemistry, University of Oslo, PO Box 1126, 0315 Oslo, Norway, and cDepartment of Chemistry, University of Bergen, PO Box 7803, 5020 Bergen, Norway
Correspondence e-mail: matthias.maercz@smn.uio.no

In the title coordination polymer, [Zr(C8H2O6)(C6H12N2O)2]n, the ZrIV atom, which lies on a crystallographic twofold rotation axis, is coordinated by two O,O'-bidentate 2,5-dioxidoterephthalate (DHTP4-) ligands and two O-bonded 1,3-dimethyl-1,3-diazinan-2-one (DMPU) ligands (the latter in a cis orientation) in a distorted ZrO6 octahedral geometry. The deprotonated hydroxy and carboxy O atoms of the DHTP4- ligand chelate the ZrIV ion via a six-membered ring; the dihedral angle between the carboxylate group and the aromatic ring is 19.94 (11)°. The DHTP4- ligand is completed by crystallographic inversion symmetry and coordinates to two ZrIV atoms, thereby forming polymeric zigzag chains propagating in the c-axis direction.

Related literature

For examples of DHTP-containing MOFs, see: Dietzel et al. (2005[Dietzel, P. D. C., Morita, Y., Blom, R. & Fjellvåg, H. (2005). Angew. Chem. Int. Ed. 44, 6354-6358.], 2006[Dietzel, P. D. C., Panella, B., Hirscher, M., Blom, R. & Fjellvåg, H. (2006). Chem. Commun. pp. 959-961.]). For examples of zirconium MOFs, see: Chavan et al. (2012[Chavan, S., Vitillo, J. G., Gianolio, D., Zavorotynska, O., Civalleri, B., Jakobsen, S., Nilsen, M. H., Valenzano, L., Lamberti, C., Lillerud, K. P. & Bordiga, S. (2012). Phys. Chem. Chem. Phys. 14, 1614-1626.]). For a related structure, see: Maercz et al. (2013[Maercz, M., Wragg, D. S., Dietzel, P. D. C. & Fjellvåg, H. (2013). Acta Cryst. E69, m152.]).

[Scheme 1]

Experimental

Crystal data
  • [Zr(C8H2O6)(C6H12N2O)2]

  • Mr = 541.67

  • Monoclinic, C 2/c

  • a = 18.761 (2) Å

  • b = 8.4049 (10) Å

  • c = 14.8816 (17) Å

  • [beta] = 102.239 (1)°

  • V = 2293.3 (5) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.53 mm-1

  • T = 293 K

  • 0.10 × 0.08 × 0.06 mm

Data collection
  • Bruker SMART CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2003[Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.949, Tmax = 0.969

  • 8477 measured reflections

  • 2730 independent reflections

  • 2437 reflections with I > 2[sigma](I)

  • Rint = 0.024

Refinement
  • R[F2 > 2[sigma](F2)] = 0.038

  • wR(F2) = 0.096

  • S = 1.07

  • 2730 reflections

  • 150 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.39 e Å-3

  • [Delta][rho]min = -0.32 e Å-3

Table 1
Selected bond lengths (Å)

Zr1-O1 2.0955 (18)
Zr2-O2 2.0723 (18)
Zr3-O3 2.0203 (17)

Data collection: SMART (Bruker, 2003[Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2003[Bruker (2003). SADABS, SAINT and SMART. 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, 2006[Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB7026 ).


References

Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2003). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Chavan, S., Vitillo, J. G., Gianolio, D., Zavorotynska, O., Civalleri, B., Jakobsen, S., Nilsen, M. H., Valenzano, L., Lamberti, C., Lillerud, K. P. & Bordiga, S. (2012). Phys. Chem. Chem. Phys. 14, 1614-1626.  [ISI] [CrossRef] [ChemPort] [PubMed]
Dietzel, P. D. C., Morita, Y., Blom, R. & Fjellvåg, H. (2005). Angew. Chem. Int. Ed. 44, 6354-6358.  [ISI] [CSD] [CrossRef] [ChemPort]
Dietzel, P. D. C., Panella, B., Hirscher, M., Blom, R. & Fjellvåg, H. (2006). Chem. Commun. pp. 959-961.  [CSD] [CrossRef]
Maercz, M., Wragg, D. S., Dietzel, P. D. C. & Fjellvåg, H. (2013). Acta Cryst. E69, m152.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, m153  [ doi:10.1107/S1600536813003437 ]

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