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Volume 64 
Part 9 
Pages m1184-m1185  
September 2008  

Received 16 May 2008
Accepted 25 July 2008
Online 20 August 2008

Key indicators
Single-crystal X-ray study
T = 296 K
Mean [sigma](O-C) = 0.003 Å
R = 0.029
wR = 0.076
Data-to-parameter ratio = 19.8
Details
Open access

Aqua(hexamethylenetetramine-[kappa]N)bis(methanol-[kappa]O)bis(thiocyanato-[kappa]N)cobalt(II)

aInstitute of Molecular and Crystal Engineering, School of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004, People's Republic of China
Correspondence e-mail: baiyan@henu.edu.cn

In the title complex, [Co(NCS)2(C6H12N4)(CH4O)2(H2O)], the six-coordinated Co atom has a slightly distorted octahedral geometry. The molecules are linked by intermolecular O-H...S and O-H...N hydrogen bonds, forming a three- dimensional crystal structure. Intramolecular C-H...N and C-H...O hydrogen bonds are also present.

Related literature

For information on the self-assembly of transition-metal complexes, see: Guo et al. (2002[Guo, D., Duan, C.-Y., Fang, C.-J. & Meng, Q.-J. (2002). Dalton Trans. pp. 834-836.]); Kumar et al. (2007[Kumar, D. K., Das, A. & Dastidar, P. (2007). Cryst. Growth Des. 7, 205-207.]); Venkateswaran et al. (2007[Venkateswaran, R., Balakrishna, M. S., Mobin, S. M. & Tuononen, H. M. (2007). Inorg. Chem. 46, 6535-6541.]); Chi et al. (2008[Chi, Y.-N., Cui, F.-Y., Xu, Y.-Q. & Hu, C.-W. (2008). J. Mol. Struct. 875, 42-49.]). For complexes including hexamethylenetetramine (hmt) as ligand, see: Liu et al. (2006[Liu, Q., Xu, Z. & Yu, K. B. (2006). Chin. J. Inorg. Chem. 22, 1095-1098.]); Zhang et al. (1999[Zhang, Y., Li, J., Xu, H., Hou, H., Nishiura, M. & Imamoto, T. (1999). J. Mol. Struct. 510, 191-196.]); Meng et al. (2001[Meng, X. R., Li, L., Song, Y. L., Zhu, Y., Du, C. X., Fan, Y. T. & Hou, H. W. (2001). Acta Chim. Sinica, 59, 1277-1282.]); Li et al. (2002[Li, G., Zhu, Y., Li, L. K., Hou, H. W., Fan, Y. & Du, C. X. (2002). Chin. J. Inorg. Chem. 18, 537-540.], 2007[Li, X.-L., Niu, D.-Z. & Lu, Z.-S. (2007). Acta Cryst. E63, m2478.]); Banerjee et al. (2007[Banerjee, S., Choudhury, A. R., Guru Row, T. N., Chaudhuri, S. & Ghosh, A. (2007). Polyhedron, 26, 24-32.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(NCS)2(C6H12N4)(CH4O)2(H2O)]

  • Mr = 397.39

  • Orthorhombic, P b c a

  • a = 14.1128 (8) Å

  • b = 15.3684 (9) Å

  • c = 15.9839 (9) Å

  • V = 3466.8 (3) Å3

  • Z = 8

  • Mo K[alpha] radiation

  • [mu] = 1.25 mm-1

  • T = 296 (2) K

  • 0.30 × 0.30 × 0.25 mm

Data collection
  • Bruker APEXII diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2000[Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.691, Tmax = 0.730

  • 20785 measured reflections

  • 4287 independent reflections

  • 3528 reflections with I > 2[sigma](I)

  • Rint = 0.022

Refinement
  • R[F2 > 2[sigma](F2)] = 0.029

  • wR(F2) = 0.075

  • S = 1.04

  • 4287 reflections

  • 217 parameters

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

  • [Delta][rho]max = 0.64 e Å-3

  • [Delta][rho]min = -0.61 e Å-3

Table 1
Selected geometric parameters (Å, °)

Co1-N2 2.0400 (15)
Co1-N1 2.0585 (15)
Co1-O2 2.1024 (13)
Co1-O1W 2.1268 (14)
Co1-O1 2.1760 (13)
Co1-N3 2.2785 (13)
N2-Co1-N1 176.69 (6)
N2-Co1-O2 90.94 (6)
N1-Co1-O2 90.31 (6)
N2-Co1-O1W 89.59 (6)
N1-Co1-O1W 87.34 (6)
O2-Co1-O1W 90.09 (6)
N2-Co1-O1 89.30 (6)
N1-Co1-O1 89.35 (6)
O2-Co1-O1 178.06 (6)
O1W-Co1-O1 87.99 (6)
N2-Co1-N3 92.06 (6)
N1-Co1-N3 90.98 (5)
O2-Co1-N3 91.53 (5)
O1W-Co1-N3 177.67 (6)
O1-Co1-N3 90.39 (5)

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
C4-H4A...N1 0.97 2.52 3.119 (2) 120
C4-H4B...O1 0.97 2.56 3.167 (2) 121
C9-H9D...N2 0.96 2.56 3.181 (3) 123
O1-H1...N5i 0.80 (2) 2.08 (3) 2.824 (2) 156 (2)
O1W-H1WA...N6ii 0.76 (2) 2.07 (2) 2.821 (2) 168 (3)
O2-H2...N4iii 0.78 (2) 1.97 (2) 2.7417 (18) 172 (2)
O1W-H1WB...S2iii 0.88 (3) 2.55 (3) 3.4146 (16) 168 (2)
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) [-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iii) [x+{\script{1\over 2}}, y, -z+{\script{1\over 2}}].

Data collection: SMART (Bruker, 2000[Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2000[Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BH2177 ).


Acknowledgements

We are grateful for financial support from the Natural Science Foundation of Henan Province and the Education Department of Henan Province.

References

Banerjee, S., Choudhury, A. R., Guru Row, T. N., Chaudhuri, S. & Ghosh, A. (2007). Polyhedron, 26, 24-32.  [CrossRef] [ChemPort]
Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Chi, Y.-N., Cui, F.-Y., Xu, Y.-Q. & Hu, C.-W. (2008). J. Mol. Struct. 875, 42-49.  [CrossRef] [ChemPort]
Guo, D., Duan, C.-Y., Fang, C.-J. & Meng, Q.-J. (2002). Dalton Trans. pp. 834-836.
Kumar, D. K., Das, A. & Dastidar, P. (2007). Cryst. Growth Des. 7, 205-207.  [CrossRef] [ChemPort]
Li, X.-L., Niu, D.-Z. & Lu, Z.-S. (2007). Acta Cryst. E63, m2478.  [CrossRef] [details]
Li, G., Zhu, Y., Li, L. K., Hou, H. W., Fan, Y. & Du, C. X. (2002). Chin. J. Inorg. Chem. 18, 537-540.  [ChemPort]
Liu, Q., Xu, Z. & Yu, K. B. (2006). Chin. J. Inorg. Chem. 22, 1095-1098.
Meng, X. R., Li, L., Song, Y. L., Zhu, Y., Du, C. X., Fan, Y. T. & Hou, H. W. (2001). Acta Chim. Sinica, 59, 1277-1282.  [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Venkateswaran, R., Balakrishna, M. S., Mobin, S. M. & Tuononen, H. M. (2007). Inorg. Chem. 46, 6535-6541.  [CrossRef] [PubMed] [ChemPort]
Zhang, Y., Li, J., Xu, H., Hou, H., Nishiura, M. & Imamoto, T. (1999). J. Mol. Struct. 510, 191-196.  [CrossRef] [ChemPort]


Acta Cryst (2008). E64, m1184-m1185   [ doi:10.1107/S160053680802357X ]

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