[Journal logo]

Volume 69 
Part 2 
Page m128  
February 2013  

Received 20 January 2013
Accepted 22 January 2013
Online 31 January 2013

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](C-C) = 0.002 Å
R = 0.026
wR = 0.073
Data-to-parameter ratio = 19.2
Details
Open access

Bis(2-amino-4-methylpyrimidin-1-ium) hexaaquacobalt(II) disulfate dihydrate

aDepartment of Chemistry, Ferdowsi University of Mashhad, 917751436 Mashhad, Iran, and bDepartment of Chemistry, Tulane University, New Orleans, LA 70118, USA
Correspondence e-mail: , joelt@tulane.edu

In the title hydrated mixed-cation salt, (C5H8N3)2[Co(H2O)6](SO4)2·2H2O, the complete octahedral hexaaqua complex cation is generated by crystallographic inversion symmetry. In the crystal, the components are linked by O-H...O and N-H...O hydrogen bonds, the latter, involving pyrimidinium cations and sulfate anions, generating R22(8) loops. These, together with [pi]-[pi] interactions between centrosymmetrically related pyrimidinium cations [centroid-centroid separation = 3.5460 (8) Å], lead to the formation of a three-dimensional network.

Related literature

For a report of the structure of the [Co(H2O)6]2+ ion, see: Shiu et al. (2004[Shiu, K.-B., Yen, C.-H., Liao, F.-L. & Wang, S.-L. (2004). Acta Cryst. E60, m35-m37.]).

[Scheme 1]

Experimental

Crystal data
  • (C5H8N3)2[Co(H2O)6](SO4)2·2H2O

  • Mr = 615.49

  • Triclinic, [P \overline 1]

  • a = 6.4116 (6) Å

  • b = 7.7751 (7) Å

  • c = 13.0423 (12) Å

  • [alpha] = 80.136 (1)°

  • [beta] = 80.413 (1)°

  • [gamma] = 73.231 (1)°

  • V = 608.57 (10) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 0.96 mm-1

  • T = 100 K

  • 0.19 × 0.19 × 0.12 mm

Data collection
  • Bruker SMART APEX CCD diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2009[Sheldrick, G. M. (2009). SADABS. University of Göttingen, Germany.]) Tmin = 0.780, Tmax = 0.893

  • 10780 measured reflections

  • 3085 independent reflections

  • 2944 reflections with I > 2[sigma](I)

  • Rint = 0.025

Refinement
  • R[F2 > 2[sigma](F2)] = 0.026

  • wR(F2) = 0.073

  • S = 1.09

  • 3085 reflections

  • 161 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.59 e Å-3

  • [Delta][rho]min = -0.40 e Å-3

Table 1
Selected bond lengths (Å)

Co1-O1 2.0838 (9)
Co1-O2 2.0643 (9)
Co1-O3 2.1140 (10)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1A...O8 0.84 1.92 2.7562 (14) 171
O1-H1B...O4 0.84 1.97 2.8050 (13) 178
O2-H2A...O4i 0.84 1.92 2.7533 (14) 173
O2-H2B...O5 0.84 1.87 2.7077 (13) 174
O3-H3C...O8i 0.84 1.92 2.7508 (13) 170
O3-H3D...O7ii 0.84 1.95 2.7865 (14) 177
N2-H2N...O6iii 0.91 1.81 2.7155 (15) 172
N3-H3A...O5iii 0.91 1.87 2.7776 (15) 175
N3-H3B...O6iv 0.91 1.98 2.8775 (15) 168
O8-H8A...O7ii 0.84 1.98 2.7684 (14) 156
O8-H8B...O7v 0.84 2.02 2.8582 (14) 172
Symmetry codes: (i) x+1, y, z; (ii) x, y+1, z; (iii) -x+2, -y, -z+1; (iv) -x+1, -y, -z+1; (v) -x+1, -y+1, -z.

Data collection: APEX2 (Bruker, 2010[Bruker (2010). APEX2. Bruker AXWS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2009[Bruker (2009). SAINT. Bruker AXWS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXM (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: OLEX2 (Dolomanov et al., 2009[Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.]); software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HB7029 ).


Acknowledgements

We thank the Chemistry Department of Tulane University for support of the X-ray crystallographic facility.

References

Bruker (2009). SAINT. Bruker AXWS Inc., Madison, Wisconsin, USA.
Bruker (2010). APEX2. Bruker AXWS Inc., Madison, Wisconsin, USA.
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.  [ISI] [CrossRef] [ChemPort] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Sheldrick, G. M. (2009). SADABS. University of Göttingen, Germany.
Shiu, K.-B., Yen, C.-H., Liao, F.-L. & Wang, S.-L. (2004). Acta Cryst. E60, m35-m37.  [CSD] [CrossRef] [details]


Acta Cryst (2013). E69, m128  [ doi:10.1107/S1600536813002146 ]

This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.