Bis[1-hydroxy­ethyl­idenediphosphon­ato(1−)](1,10-phenanthroline)nickel(II) mono­hydrate

Zhang, X.; Ge, C.; Zhang, X.; Liu, Q.

doi:10.1107/S1600536807065129

Volume 64
Part 2
Page m398
February 2008

Received 7 November 2007
Accepted 2 December 2007
Online 23 January 2008

Key indicators
Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R = 0.045
wR = 0.101
Data-to-parameter ratio = 12.1
Details

Bis[1-hydroxyethylidenediphosphonato(1-)](1,10-phenanthroline)nickel(II) monohydrate

Xiangdong Zhang,^a ^* Chunhua Ge,^a Xiaoyan Zhang ^a and Qitao Liu ^a

^aCollege of Chemistry, Liaoning University, Shenyang 110036, People's Republic of China
Correspondence e-mail: xdzhang@lnu.edu.cn

In the mononuclear title compound, [Ni(C₂H₆O₇P₂)₂(C₁₂H₈N₂)]·H₂O, the Ni^II atom (site symmetry 2) is bonded to two phosphate-based O,O'-bidentate chelate ligands and one N,N'-bidentate 1,10-phenanthroline ligand, resulting in a slightly distorted cis-NiN₂O₄ octahedral geometry. In the crystal structure, pairs of complexes are linked by double hydrogen bonds, forming a one-dimensional chain-like structure. Aromatic [pi] - [pi] stacking interactions [centroid-centroid separation = 3.768 (2) Å] and further hydrogen bonds generate a two-dimensional structure. The water O atom also lies on a crystallographic twofold axis.

Related literature

For related literature, see: Song et al. (1999); Xiang et al. (2007).

Experimental

Crystal data

[Ni(C₂H₆O₇P₂)₂(C₁₂H₈N₂)]·H₂O
M_r = 664.95
Monoclinic, C 2/c
a = 17.108 (2) Å
b = 18.572 (2) Å
c = 7.5142 (9) Å
= 90.164 (2)°
V = 2387.5 (5) Å³
Z = 4
Mo K radiation
= 1.16 mm^-1
T = 293 (2) K
0.22 × 0.20 × 0.18 mm

Data collection

Bruker SMART CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001) T_min = 0.770, T_max = 0.819
6424 measured reflections
2268 independent reflections
1857 reflections with I > 2(I)
R_int = 0.043

Refinement

R[F² > 2(F²)] = 0.045
wR(F²) = 0.101
S = 1.06
2268 reflections
187 parameters
3 restraints
H atoms treated by a mixture of independent and constrained refinement
_max = 0.53 e Å^-3
_min = -0.32 e Å^-3

Table 1
Selected bond lengths (Å)

Ni1-N1	2.059 (3)
Ni1-O3	2.065 (3)
Ni1-O4	2.109 (2)

Table 2
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1W-H1WAO7	0.85 (6)	1.93 (6)	2.758 (5)	166 (6)
O2-H2AO1Wⁱ	0.84 (4)	1.91 (4)	2.748 (4)	175 (6)
O6-H6AO4ⁱⁱ	0.83 (4)	1.82 (4)	2.644 (3)	171 (5)
O7-H7O4	0.82	2.47	2.894 (4)	113
O7-H7O3ⁱⁱⁱ	0.82	2.08	2.889 (4)	169
Symmetry codes: (i) -x, -y, -z+1; (ii) $[-x, y, -z+{\script{3\over 2}}]$ ; (iii) $[-x, y, -z+{\script{1\over 2}}]$ .

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB2645 ).

Acknowledgements

This project is supported by the Natural Science Foundation of the Education Bureau of Liaoning Province.

References

Bruker (2001). SMART, SAINT, SADABS and SHELXTL. Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.
Song, H.-H., Zheng, L.-M., Lin, C.-H., Wang, S.-L., Xin, X.-Q. & Gao, S. (1999). Chem. Mater. 11, 2382-2388.
Xiang, J., Li, M., Wu, S., Yuan, L.-J. & Sun, J. (2007). J. Mol. Struct. 826, 143-149.

metal-organic compounds