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Volume 68 
Part 1 
Pages m38-m39  
January 2012  

Received 13 November 2011
Accepted 6 December 2011
Online 10 December 2011

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](C-C) = 0.006 Å
R = 0.046
wR = 0.118
Data-to-parameter ratio = 16.2
Details
Open access

Poly[[{[mu]3-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato-[kappa]5O:O',N,O'':N'}copper(II)] dihydrate]

aCollege of Chemistry and Chemical Engineering, Gannan Normal University, Ganzhou, Jiangxi 341000, People's Republic of China
Correspondence e-mail: zhgzhou@foxmail.com

In the title polymer, {[Cu(C8H12N2O6P2)]·2H2O}n, the geometry of the five-coordinate CuII ion can best be described as slightly distorted square-pyramidal formed by one N and two O atoms of an N(CH2PO3H)2 group and one N atom from a pyridine ring. The elongated apex of the pyramid is occupied by one O atom from a third diphosphonate ligand. The interconnection of Cu2+ ions by the diphosphonate ligands results in the formation of a double-chain array along the b axis, in which the two sub-chains are interlocked by pairs of PO3 groups. The outside of each sub-chain is decorated by other PO3 groups. These double chains are further assembled into a three-dimensional supramolecular architecture via a large number of O-H...O hydrogen bonds between the phosphonate groups and lattice water molecules.

Related literature

For background to metal phosphonate chemistry, see: Maeda (2004[Maeda, K. (2004). Microporous Mesoporous Mater. 73, 47-55.]); Mao (2007[Mao, J.-G. (2007). Coord. Chem. Rev. 251, 1493-1520.]); Shimizu et al. (2009[Shimizu, G. K., Vaidhyanathan, H. R. & Taylor, J. M. (2009). Chem. Soc. Rev. 38, 1430-1449.]). For the synthetic strategy of attaching functional groups to a phosphonic acid ligand, see: Drumel et al. (1995[Drumel, S., Janvier, P., Deniaud, D. & Bujoli, B. (1995). Chem. Commun. pp. 1051-1052.]); Mao et al. (2002[Mao, J.-G., Wang, Z. K. & Clearfield, A. (2002). Inorg. Chem. 41, 6106-6111.]); Liang & Shimizu (2007[Liang, J. & Shimizu, G. K. H. (2007). Inorg. Chem. 46, 10449-10451.]); Du et al. (2006[Du, Z.-Y., Xu, H.-B. & Mao, J.-G. (2006). Inorg. Chem. 45, 9780-9788.], 2010b[Du, Z.-Y., Wen, H.-R., Liu, C.-M., Sun, Y.-H., Lu, Y.-B. & Xie, Y.-R. (2010b). Cryst. Growth Des. 10, 3721-3726.]). For a structurally related complex, see: Song & Mao (2005[Song, J.-L. & Mao, J.-G. (2005). J. Solid State Chem. 178, 3530-3537.]). For the zwitterionic behavior of aminophosphonic acid, see: Yang et al. (2008[Yang, B.-P., Prosvirin, A. V., Guo, Y.-Q. & Mao, J.-G. (2008). Inorg. Chem. 47, 1453-1459.]); Du et al. (2009[Du, Z.-Y., Sun, Y.-H., Liu, Q.-Y., Xie, Y.-R. & Wen, H.-R. (2009). Inorg. Chem. 48, 7015-7017.], 2010a[Du, Z.-Y., Sun, Y.-H., Zhang, X.-Z., Luo, S.-F., Xie, Y.-R. & Wan, D.-B. (2010a). CrystEngComm, 12, 1774-1778.]).

[Scheme 1]

Experimental

Crystal data
  • [Cu(C8H12N2O6P2)]·2H2O

  • Mr = 393.71

  • Triclinic, [P \overline 1]

  • a = 8.9250 (3) Å

  • b = 9.0000 (3) Å

  • c = 10.5066 (3) Å

  • [alpha] = 75.648 (2)°

  • [beta] = 67.124 (2)°

  • [gamma] = 67.126 (2)°

  • V = 711.75 (4) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 1.80 mm-1

  • T = 296 K

  • 0.40 × 0.03 × 0.02 mm

Data collection
  • Bruker APEXII CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2008[Bruker (2008). APEX2, SADABS and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.605, Tmax = 0.746

  • 7659 measured reflections

  • 3267 independent reflections

  • 2309 reflections with I > 2[sigma](I)

  • Rint = 0.043

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.118

  • S = 1.03

  • 3267 reflections

  • 202 parameters

  • 6 restraints

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

  • [Delta][rho]max = 0.50 e Å-3

  • [Delta][rho]min = -0.60 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1B...O1W 0.82 1.68 2.494 (4) 169
O6-H6C...O2W 0.82 1.75 2.567 (5) 172
O1W-H1WA...O5i 0.83 (2) 1.92 (2) 2.746 (4) 177 (5)
O1W-H1WB...O5ii 0.84 (2) 1.93 (2) 2.747 (4) 167 (5)
O2W-H2WA...O1iii 0.85 (2) 2.09 (3) 2.882 (4) 155 (5)
O2W-H2WB...O3iv 0.85 (2) 1.96 (3) 2.776 (4) 161 (6)
Symmetry codes: (i) x+1, y, z; (ii) -x+1, -y+1, -z; (iii) x-1, y+1, z; (iv) -x+1, -y+1, -z+1.

Data collection: APEX2 (Bruker, 2008[Bruker (2008). APEX2, SADABS and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2008[Bruker (2008). APEX2, SADABS 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]) and DIAMOND (Brandenburg, 2010[Brandenburg, K. (2010). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FJ2483 ).


Acknowledgements

This work was supported by the NSF of Jiangxi Provincial Education Department (grant No. GJJ10714).

References

Brandenburg, K. (2010). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Bruker (2008). APEX2, SADABS and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Drumel, S., Janvier, P., Deniaud, D. & Bujoli, B. (1995). Chem. Commun. pp. 1051-1052.
Du, Z.-Y., Sun, Y.-H., Liu, Q.-Y., Xie, Y.-R. & Wen, H.-R. (2009). Inorg. Chem. 48, 7015-7017.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Du, Z.-Y., Sun, Y.-H., Zhang, X.-Z., Luo, S.-F., Xie, Y.-R. & Wan, D.-B. (2010a). CrystEngComm, 12, 1774-1778.  [ISI] [CSD] [CrossRef]
Du, Z.-Y., Wen, H.-R., Liu, C.-M., Sun, Y.-H., Lu, Y.-B. & Xie, Y.-R. (2010b). Cryst. Growth Des. 10, 3721-3726.  [CSD] [CrossRef] [ChemPort]
Du, Z.-Y., Xu, H.-B. & Mao, J.-G. (2006). Inorg. Chem. 45, 9780-9788.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Liang, J. & Shimizu, G. K. H. (2007). Inorg. Chem. 46, 10449-10451.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Maeda, K. (2004). Microporous Mesoporous Mater. 73, 47-55.  [ISI] [CrossRef] [ChemPort]
Mao, J.-G. (2007). Coord. Chem. Rev. 251, 1493-1520.  [ISI] [CrossRef] [ChemPort]
Mao, J.-G., Wang, Z. K. & Clearfield, A. (2002). Inorg. Chem. 41, 6106-6111.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Shimizu, G. K., Vaidhyanathan, H. R. & Taylor, J. M. (2009). Chem. Soc. Rev. 38, 1430-1449.  [ISI] [CrossRef] [PubMed] [ChemPort]
Song, J.-L. & Mao, J.-G. (2005). J. Solid State Chem. 178, 3530-3537.  [ISI] [CSD] [CrossRef]
Yang, B.-P., Prosvirin, A. V., Guo, Y.-Q. & Mao, J.-G. (2008). Inorg. Chem. 47, 1453-1459.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]


Acta Cryst (2012). E68, m38-m39   [ doi:10.1107/S1600536811052512 ]

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