Aqua­(hexa­methyl­enetetra­mine-κN)bis­(methanol-κO)bis­(thio­cyanato-κN)cobalt(II)

Shang, W.-L.; Bai, Y.; Ma, C.-Z.; Li, Z.-M.

doi:10.1107/S160053680802357X

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 (O-C) = 0.003 Å
R = 0.029
wR = 0.076
Data-to-parameter ratio = 19.8
Details

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

Wei-Li Shang,^a Yan Bai,^a ^* Chao-Zhong Ma ^a and Zhi-Min Li ^a

^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-HS and O-HN hydrogen bonds, forming a three- dimensional crystal structure. Intramolecular C-HN and C-HO hydrogen bonds are also present.

Related literature

For information on the self-assembly of transition-metal complexes, see: Guo et al. (2002); Kumar et al. (2007); Venkateswaran et al. (2007); Chi et al. (2008). For complexes including hexamethylenetetramine (hmt) as ligand, see: Liu et al. (2006); Zhang et al. (1999); Meng et al. (2001); Li et al. (2002, 2007); Banerjee et al. (2007).

Experimental

Crystal data

[Co(NCS)₂(C₆H₁₂N₄)(CH₄O)₂(H₂O)]
M_r = 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 radiation
= 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) T_min = 0.691, T_max = 0.730
20785 measured reflections
4287 independent reflections
3528 reflections with I > 2(I)
R_int = 0.022

Refinement

R[F² > 2(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
_max = 0.64 e Å^-3
_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-HA	D-H	HA	DA	D-HA
C4-H4AN1	0.97	2.52	3.119 (2)	120
C4-H4BO1	0.97	2.56	3.167 (2)	121
C9-H9DN2	0.96	2.56	3.181 (3)	123
O1-H1N5ⁱ	0.80 (2)	2.08 (3)	2.824 (2)	156 (2)
O1W-H1WAN6ⁱⁱ	0.76 (2)	2.07 (2)	2.821 (2)	168 (3)
O2-H2N4ⁱⁱⁱ	0.78 (2)	1.97 (2)	2.7417 (18)	172 (2)
O1W-H1WBS2ⁱⁱⁱ	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); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008); 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

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metal-organic compounds