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

Mirzaei, M.; Eshtiagh-Hosseini, H.; Zarghami, S.; Karrabi, Z.; Saeedi, M.; Mague, J.T.

doi:10.1107/S1600536813002146

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 (C-C) = 0.002 Å
R = 0.026
wR = 0.073
Data-to-parameter ratio = 19.2
Details

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

M. Mirzaei,^a ^* H. Eshtiagh-Hosseini,^a S. Zarghami,^a Z. Karrabi,^a M. Saeedi ^a and J. T. Mague ^b ^*

^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-HO and N-HO 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).

Experimental

Crystal data

(C₅H₈N₃)₂[Co(H₂O)₆](SO₄)₂·2H₂O
M_r = 615.49
Triclinic, $[P \overline 1]$
a = 6.4116 (6) Å
b = 7.7751 (7) Å
c = 13.0423 (12) Å
= 80.136 (1)°
= 80.413 (1)°
= 73.231 (1)°
V = 608.57 (10) Å³
Z = 1
Mo K radiation
= 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) T_min = 0.780, T_max = 0.893
10780 measured reflections
3085 independent reflections
2944 reflections with I > 2(I)
R_int = 0.025

Refinement

R[F² > 2(F²)] = 0.026
wR(F²) = 0.073
S = 1.09
3085 reflections
161 parameters
H-atom parameters constrained
_max = 0.59 e Å^-3
_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-HA	D-H	HA	DA	D-HA
O1-H1AO8	0.84	1.92	2.7562 (14)	171
O1-H1BO4	0.84	1.97	2.8050 (13)	178
O2-H2AO4ⁱ	0.84	1.92	2.7533 (14)	173
O2-H2BO5	0.84	1.87	2.7077 (13)	174
O3-H3CO8ⁱ	0.84	1.92	2.7508 (13)	170
O3-H3DO7ⁱⁱ	0.84	1.95	2.7865 (14)	177
N2-H2NO6ⁱⁱⁱ	0.91	1.81	2.7155 (15)	172
N3-H3AO5ⁱⁱⁱ	0.91	1.87	2.7776 (15)	175
N3-H3BO6^iv	0.91	1.98	2.8775 (15)	168
O8-H8AO7ⁱⁱ	0.84	1.98	2.7684 (14)	156
O8-H8BO7^v	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); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT; program(s) used to solve structure: SHELXM (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: OLEX2 (Dolomanov et al., 2009); 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.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
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.

metal-organic compounds