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Volume 69 
Part 4 
Page m189  
April 2013  

Received 25 February 2013
Accepted 28 February 2013
Online 6 March 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.002 Å
R = 0.036
wR = 0.125
Data-to-parameter ratio = 16.0
Details
Open access

Tetraaqua(pyrimidine-4,6-dicarboxylato-[kappa]2N1,O6)magnesium monohydrate

aInstitute of Nuclear Chemistry and Technology, ul.Dorodna 16, 03-195 Warszawa, Poland
Correspondence e-mail: j.leciejewicz@ichtj.waw.pl

In the title compound, [Mg(C6H2N2O4)(H2O)4]·H2O, the MgII ion is coordinated by a fully deprotonated pyrimidine-4,6-dicarboxylate molecule, via a ring N and a carboxylate O atom, and by four water O atoms at the apices of a slightly distorted octahedron. In the crystal, molecules are linked by O-H...O and O-H...N hydrogen bonds, forming a three-dimensional network.

Related literature

For the crystal structures of Mg complexes with pyrazine-2,3-dicarboxylic acid, see: Ptasiewicz-Bak & Leciejewicz (1997[Ptasiewicz-Bak, H. & Leciejewicz, J. (1997). Pol. J. Chem. 71, 493-500.]), with pyrazine-2,5-dicarboxylic acid, see: Ptasiewicz-Bak & Leciejewicz (1998[Ptasiewicz-Bak, H. & Leciejewicz, J. (1998). J. Coord. Chem. 44, 299-309.]), with pyrazine-2,6-dicarboxylic acid, see: Ptasiewicz-Bak & Leciejewicz (2003[Ptasiewicz-Bak, H. & Leciejewicz, J. (2003). J. Coord. Chem. 56, 173-180.]) and with pyridazine-3,6-dicarboxylic acid, see: Gryz et al. (2004[Gryz, M., Starosta, W. & Leciejewicz, J. (2004). J. Coord. Chem. 57, 917-922.]).

[Scheme 1]

Experimental

Crystal data
  • [Mg(C6H2N2O4)(H2O)4]·H2O

  • Mr = 280.49

  • Monoclinic, P 21 /c

  • a = 7.5633 (15) Å

  • b = 6.7977 (14) Å

  • c = 21.605 (4) Å

  • [beta] = 90.97 (3)°

  • V = 1110.6 (4) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.21 mm-1

  • T = 293 K

  • 0.25 × 0.23 × 0.09 mm

Data collection
  • Kuma KM-4 four-circle diffractometer

  • Absorption correction: analytical (CrysAlis RED; Oxford Diffraction, 2008[Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd., Yarnton, England.]) Tmin = 0.947, Tmax = 0.975

  • 3485 measured reflections

  • 3246 independent reflections

  • 2187 reflections with I > 2[sigma](I)

  • Rint = 0.023

  • 3 standard reflections every 200 reflections intensity decay: 5.10%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.036

  • wR(F2) = 0.125

  • S = 1.01

  • 3246 reflections

  • 203 parameters

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

  • [Delta][rho]max = 0.47 e Å-3

  • [Delta][rho]min = -0.26 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O8-H82...O2i 0.87 (3) 1.80 (3) 2.6640 (18) 171 (3)
O5-H51...O9ii 0.79 (3) 1.93 (3) 2.7102 (19) 170 (3)
O6-H61...N5iii 0.78 (4) 2.29 (4) 2.979 (2) 147 (3)
O6-H62...O3iv 0.90 (3) 1.88 (3) 2.7603 (19) 166 (3)
O8-H81...O4iii 0.86 (3) 1.93 (3) 2.779 (2) 174 (2)
O7-H71...O4v 0.90 (3) 1.78 (3) 2.6690 (18) 169 (3)
O5-H52...O7vi 0.77 (3) 2.09 (3) 2.8577 (19) 176 (3)
O9-H91...O1vii 0.77 (3) 2.02 (3) 2.7635 (18) 162 (4)
O9-H92...O3iv 0.81 (3) 1.91 (3) 2.6852 (18) 161 (3)
O7-H72...O9 0.85 (3) 1.85 (3) 2.6971 (19) 174 (3)
Symmetry codes: (i) x+1, y, z; (ii) x, y-1, z; (iii) -x+1, -y+1, -z; (iv) -x, -y+1, -z; (v) [x, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]; (vi) [-x+1, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (vii) [-x, y+{\script{1\over 2}}, -z+{\script{1\over 2}}].

Data collection: KM-4 Software (Kuma, 1996[Kuma (1996). KM-4 Software. Kuma Diffraction Ltd. Wroclaw, Poland.]); cell refinement: KM-4 Software; data reduction: DATAPROC (Kuma, 2001[Kuma (2001). DATAPROC. Kuma Diffraction Ltd. Wroclaw, Poland.]); 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.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: SU2567 ).


References

Gryz, M., Starosta, W. & Leciejewicz, J. (2004). J. Coord. Chem. 57, 917-922.  [ISI] [CSD] [CrossRef] [ChemPort]
Kuma (1996). KM-4 Software. Kuma Diffraction Ltd. Wroclaw, Poland.
Kuma (2001). DATAPROC. Kuma Diffraction Ltd. Wroclaw, Poland.
Oxford Diffraction (2008). CrysAlis RED. Oxford Diffraction Ltd., Yarnton, England.
Ptasiewicz-Bak, H. & Leciejewicz, J. (1997). Pol. J. Chem. 71, 493-500.
Ptasiewicz-Bak, H. & Leciejewicz, J. (1998). J. Coord. Chem. 44, 299-309.  [ChemPort]
Ptasiewicz-Bak, H. & Leciejewicz, J. (2003). J. Coord. Chem. 56, 173-180.  [ISI] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2013). E69, m189  [ doi:10.1107/S1600536813005850 ]

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