[μ-6,9-Bis(carboxylatomethyl)-3,12-bis(car­boxymethyl)-3,6,9,12-tetraaza­tetradecanedioato]bis­[aqua­cobalt(II)] tetra­hydrate

Qian, Q.; Wu, J.; Qian, J.

doi:10.1107/S1600536813000196

Volume 69
Part 2
Page m97
February 2013

Received 2 January 2013
Accepted 3 January 2013
Online 12 January 2013

Key indicators
Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.005 Å
R = 0.053
wR = 0.117
Data-to-parameter ratio = 16.3
Details

[-6,9-Bis(carboxylatomethyl)-3,12-bis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioato]bis[aquacobalt(II)] tetrahydrate

Qi-feng Qian,^a Jin-hui Wu ^a and Jin-liang Qian ^b ^*

^aXuchang Senior School, Xuchang 461000, People's Republic of China, and ^bZhile Second Middle School, Xuchang 461232, People's Republic of China
Correspondence e-mail: jinliang_qian@126.com

The binuclear title complex, [Co₂(C₁₈H₂₆N₄O₁₂)(H₂O)₂]·4H₂O, lies about a centre of inversion, the Co^II atom being coordinated in a distorted octahedral arrangement defined by one water molecule and N₂O₃ donors derived from one end of a 6,9-bis(carboxylatomethyl)-3,12-bis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioate (H₂TTHA^4-) tetraanion. In the crystal, numerous O-HO hydrogen bonds link the molecules into a three-dimensional network.

Related literature

For related coordination complexes of species derived from triethylenetetraminehexaacetic acid, see: Ouyang et al. (2007); Xu et al. (2008). For a related structure, see: Song et al. (2003).

Experimental

Crystal data

[Co₂(C₁₈H₂₆N₄O₁₂)(H₂O)₂]·4H₂O
M_r = 716.38
Triclinic, $[P \overline 1]$
a = 7.0972 (15) Å
b = 8.7025 (19) Å
c = 11.968 (3) Å
= 104.238 (4)°
= 100.986 (3)°
= 100.425 (4)°
V = 682.9 (3) Å³
Z = 1
Mo K radiation
= 1.31 mm^-1
T = 292 K
0.10 × 0.08 × 0.05 mm

Data collection

Bruker SMART APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001) T_min = 0.881, T_max = 0.938
8012 measured reflections
3099 independent reflections
2182 reflections with I > 2(I)
R_int = 0.097

Refinement

R[F² > 2(F²)] = 0.053
wR(F²) = 0.117
S = 0.94
3099 reflections
190 parameters
H-atom parameters constrained
_max = 0.61 e Å^-3
_min = -0.53 e Å^-3

Table 1
Hydrogen-bond geometry (Å, °)

D-HA	D-H	HA	DA	D-HA
O1-H1O1ⁱ	0.82	1.68	2.483 (5)	168
O5-H5O5ⁱⁱ	0.82	1.67	2.481 (5)	170
O7-H7AO8	0.82	1.84	2.616 (4)	157
O7-H7BO4ⁱⁱⁱ	0.82	1.95	2.732 (4)	159
O8-H8DO3ⁱⁱⁱ	0.82	2.37	2.745 (5)	109
O8-H8CO9	0.82	2.15	2.719 (5)	127
O9-H9AO2^iv	0.82	2.48	3.067 (4)	130
O9-H9AO6^iv	0.82	2.45	3.217 (5)	157
Symmetry codes: (i) -x+2, -y+1, -z+2; (ii) -x+1, -y+2, -z+2; (iii) -x+1, -y+1, -z+1; (iv) -x+1, -y+1, -z+2.

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK5188 ).

Acknowledgements

We thank Henan University for providing the structural data for the title complex.

References

Bruker (2001). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.
Ouyang, Y., Zhang, W., Xu, N., Xu, G. F., Liao, D. Z., Yoshimura, K., Yan, S. P. & Cheng, P. (2007). Inorg. Chem. 46, 8454-8456.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
Song, L.-J., Zhang, J., Tang, Z.-R., Wang, W.-G. & Ju, Z.-F. (2003). Acta Cryst. E59, m867-m869.
Spek, A. L. (2009). Acta Cryst. D65, 148-155.
Xu, G. F., Liu, B., Song, H. B., Wang, Q. L., Yan, S. P. & Liao, D. Z. (2008). Inorg. Chem. Commun. 11, 714-716.

metal-organic compounds