Tetra­aqua­bis[(1-ammonio-1-phosphono­ethyl)phospho­nato]zinc(II) tetra­hydrate

Dudko, A.; Bon, V.; Kozachkova, A.; Pekhnyo, V.

doi:10.1107/S1600536809010599

Volume 65
Part 4
Page m459
April 2009

Received 6 March 2009
Accepted 23 March 2009
Online 28 March 2009

Key indicators
Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
R = 0.037
wR = 0.081
Data-to-parameter ratio = 12.3
Details

Tetraaquabis[(1-ammonio-1-phosphonoethyl)phosphonato]zinc(II) tetrahydrate

A. Dudko,^a ^* V. Bon,^a A. Kozachkova ^a and V. Pekhnyo ^a

^aInstitute of General and Inorganic Chemistry, NAS Ukraine, Kyiv, prosp. Palladina 32/34, 03680 Ukraine
Correspondence e-mail: dudco_anatolij@ukr.net

The title compound, [Zn(C₂H₈NO₆P₂)₂(H₂O)₄]·4H₂O, was synthesized by the reaction of ZnCl₂ with 1-aminoethane-1,1-diyldiphosphonic acid in aqueous solution. The asymmetric unit contains one-half of the complex and two water molecules of solvation. The Zn atom occupies a special position on an inversion centre. This results in a slightly distorted octahedral coordination environment, which consists of the O atoms from two phosphonic acids and four water molecules. The crystal structure displays N-HO and O-HO hydrogen bonding, which creates a three-dimensional network.

Related literature

Diphosphonic acids are efficient drugs for the prevention of calcification and the inhibition of bone resorption, see: Matczak-Jon & Videnova-Adrabinska (2005). Diphosphonic acids and their metal complexes are used in the treatment of Pagets disease, osteoporosis and tumoral osteolysis, see: Szabo et al. (2002). For related structures, see: Li et al. (2006, 2007); Lin et al. (2007).

Experimental

Crystal data

[Zn(C₂H₈NO₆P₂)₂(H₂O)₄]·4H₂O
M_r = 617.57
Triclinic, $[P \overline 1]$
a = 5.6712 (4) Å
b = 9.3279 (6) Å
c = 10.7009 (7) Å
= 96.440 (3)°
= 90.788 (3)°
= 102.080 (3)°
V = 549.65 (6) Å³
Z = 1
Mo K radiation
= 1.50 mm^-1
T = 173 K
0.36 × 0.10 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: numerical (SADABS; Bruker, 2005) T_min = 0.612, T_max = 0.945
8897 measured reflections
2244 independent reflections
1747 reflections with I > 2(I)
R_int = 0.058

Refinement

R[F² > 2(F²)] = 0.037
wR(F²) = 0.081
S = 1.00
2244 reflections
182 parameters
1 restraint
H atoms treated by a mixture of independent and constrained refinement
_max = 0.39 e Å^-3
_min = -0.48 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
N1-H1AO6ⁱ	0.93 (4)	1.96 (4)	2.796 (4)	150 (3)
N1-H1BO10	0.85 (4)	1.99 (4)	2.827 (4)	168 (3)
N1-H1CO3ⁱ	0.90 (4)	2.01 (4)	2.851 (3)	153 (3)
O2-H2OO3ⁱⁱ	0.78 (3)	1.76 (3)	2.536 (3)	172 (4)
O5-H5OO6ⁱⁱⁱ	0.793 (18)	1.726 (19)	2.519 (3)	177 (4)
O7-H71O8^iv	0.84 (4)	2.05 (4)	2.826 (3)	155 (3)
O7-H72O10	0.76 (4)	2.00 (4)	2.748 (3)	168 (4)
O8-H81O2	0.82 (4)	1.97 (4)	2.772 (3)	163 (3)
O8-H82O9	0.86 (4)	1.79 (4)	2.646 (3)	174 (3)
O9-H91O5^v	0.87 (4)	1.94 (4)	2.810 (3)	172 (3)
O9-H92O4^vi	0.83 (4)	1.91 (4)	2.715 (3)	165 (4)
O10-H101O4^vii	0.85 (4)	1.90 (4)	2.744 (3)	175 (3)
O10-H102O9^iv	0.80 (4)	1.96 (4)	2.741 (3)	167 (4)
Symmetry codes: (i) x+1, y, z; (ii) -x, -y+2, -z+1; (iii) -x, -y+2, -z; (iv) -x+1, -y+1, -z+1; (v) x, y, z+1; (vi) -x, -y+1, -z+1; (vii) -x, -y+1, -z.

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; 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: publCIF (Westrip, 2009).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FJ2201 ).

References

Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Li, M., Chen, S., Xiang, J., He, H., Yuan, L. & Sun, J. (2006). Cryst. Growth Des. 6, 1250-1255.
Li, M. & Sun, J.-T. (2007). Acta Cryst. E63, m1370-m1372.
Lin, L., Zhang, T., Fan, Y., Ding, D. & Hou, H. (2007). J. Mol. Struct. 837, 107-117.
Matczak-Jon, E. & Videnova-Adrabinska, V. (2005). Coord. Chem. Rev. 249, 2458-2488.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Szabo, Ch. M., Martin, M. B. & Oldfield, E. (2002). J. Med. Chem. 45, 2894-2903.
Westrip, S. P. (2009). publCIF. In preparation.

metal-organic compounds