Disodium (2RS,3SR)-tartrate

Arbuckle, W.; Cartner, S.; Kennedy, A.R.; Morrison, C.A.

doi:10.1107/S1600536809037155

Volume 65
Part 10
Page m1232
October 2009

Received 10 September 2009
Accepted 14 September 2009
Online 19 September 2009

Key indicators
Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.002 Å
R = 0.028
wR = 0.072
Data-to-parameter ratio = 16.5
Details

Disodium (2RS,3SR)-tartrate

William Arbuckle,^a Stuart Cartner,^b Alan R. Kennedy ^b ^* and Catriona A. Morrison ^b

^aSchering-Plough Research Institute, Newhouse, Motherwell ML1 5SH, Scotland, and ^bDepartment of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G1 1XL, Scotland
Correspondence e-mail: a.r.kennedy@strath.ac.uk

The asymmetric unit of the anhydrous title compound, 2Na⁺·C₄H₄O₆^2-, contains two sodium cations and one tartrate anion. Each sodium ion is six coordinate, with bonding to six O atoms from both the carboxylate and hydroxyl groups of the anion. A three-dimensional coordination network is formed with sodium ions stacking in layers along the c-axis direction. This network is supported by additional O-HO hydrogen bonds.

Related literature

For the preparation and structure of the equivalent anhydrous meso-tartrate salt, see: Blankensteyn & Kroon (1985). For similar hydrated tartrate salt examples using sodium or mixed sodium with lithium, potassium, rubidium or ammonium cations, see: Ambady & Kartha (1968); Suzuki et al. (1996); Buschmann & Luger (1985); Görbitz & Sagstuen (2008); Hinazumi & Mitsui (1972). For the use of tartrates as food additives, see: Vickers et al. (2007).

Experimental

Crystal data

2Na⁺·C₄H₄O₆^2-
M_r = 194.06
Orthorhombic, P b c a
a = 10.1160 (4) Å
b = 10.0049 (5) Å
c = 13.0821 (5) Å
V = 1324.03 (10) Å³
Z = 8
Mo K radiation
= 0.29 mm^-1
T = 123 K
0.24 × 0.15 × 0.09 mm

Data collection

Oxford Diffraction Gemini S CCD diffractometer
Absorption correction: multi-scan (ABSPACK; Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD, CrysAlis RED and ABSPACK. Oxford Diffraction Ltd, Abingdon, England.]$ ) T_min = 0.894, T_max = 1.000
7156 measured reflections
1934 independent reflections
1566 reflections with I > 2/s(I)
R_int = 0.024

Refinement

R[F² > 2(F²)] = 0.028
wR(F²) = 0.072
S = 1.05
1934 reflections
117 parameters
H atoms treated by a mixture of independent and constrained refinement
_max = 0.39 e Å^-3
_min = -0.31 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O3-H2O2ⁱ	0.900 (17)	1.752 (18)	2.6480 (12)	173.2 (17)
O6-H4O5ⁱⁱ	0.883 (17)	1.787 (17)	2.6643 (12)	172.0 (18)
Symmetry codes: (i) $[-x+{\script{3\over 2}}, y+{\script{1\over 2}}, z]$ ; (ii) $[x-{\script{1\over 2}}, -y-{\script{1\over 2}}, -z]$ .

Data collection: CrysAlis CCD (Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD, CrysAlis RED and ABSPACK. Oxford Diffraction Ltd, Abingdon, England.]$ ); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2007 $[Oxford Diffraction (2007). CrysAlis CCD, CrysAlis RED and ABSPACK. Oxford Diffraction Ltd, Abingdon, England.]$ ); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK2539 ).

Acknowledgements

The authors thank Schering-Plough for funding towards a studentship (CAM).

References

Ambady, G. K. & Kartha, G. (1968). Acta Cryst. B24, 1540-1547.
Blankensteyn, A. J. A. R. & Kroon, J. (1985). Acta Cryst. C41, 182-184.
Buschmann, J. & Luger, P. (1985). Acta Cryst. C41, 206-208.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
Görbitz, C. H. & Sagstuen, E. (2008). Acta Cryst. E64, m507-m508.
Hinazumi, H. & Mitsui, T. (1972). Acta Cryst. B28, 3299-3305.
Oxford Diffraction (2007). CrysAlis CCD, CrysAlis RED and ABSPACK. Oxford Diffraction Ltd, Abingdon, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Suzuki, E., Kabasawa, H., Honma, T., Nozaki, R. & Shiozaki, Y. (1996). Acta Cryst. B52, 976-981.
Vickers, P. J., Braybook, J., Lawrence, P. & Gray, K. (2007). J. Food. Compos. Anal. 20, 252-256.

metal-organic compounds

Disodium (2RS,3SR)-tartrate

Related literature

Experimental

Crystal data

Data collection

Refinement

Acknowledgements

References