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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 [sigma](C-C) = 0.005 Å
R = 0.053
wR = 0.117
Data-to-parameter ratio = 16.3
Details
Open access

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

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 CoII 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 (H2TTHA4-) tetraanion. In the crystal, numerous O-H...O 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[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.]); Xu et al. (2008[Xu, G. F., Liu, B., Song, H. B., Wang, Q. L., Yan, S. P. & Liao, D. Z. (2008). Inorg. Chem. Commun. 11, 714-716.]). For a related structure, see: Song et al. (2003[Song, L.-J., Zhang, J., Tang, Z.-R., Wang, W.-G. & Ju, Z.-F. (2003). Acta Cryst. E59, m867-m869.]).

[Scheme 1]

Experimental

Crystal data
  • [Co2(C18H26N4O12)(H2O)2]·4H2O

  • Mr = 716.38

  • Triclinic, [P \overline 1]

  • a = 7.0972 (15) Å

  • b = 8.7025 (19) Å

  • c = 11.968 (3) Å

  • [alpha] = 104.238 (4)°

  • [beta] = 100.986 (3)°

  • [gamma] = 100.425 (4)°

  • V = 682.9 (3) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 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[Bruker (2001). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.881, Tmax = 0.938

  • 8012 measured reflections

  • 3099 independent reflections

  • 2182 reflections with I > 2[sigma](I)

  • Rint = 0.097

Refinement
  • R[F2 > 2[sigma](F2)] = 0.053

  • wR(F2) = 0.117

  • S = 0.94

  • 3099 reflections

  • 190 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.61 e Å-3

  • [Delta][rho]min = -0.53 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O1-H1...O1i 0.82 1.68 2.483 (5) 168
O5-H5...O5ii 0.82 1.67 2.481 (5) 170
O7-H7A...O8 0.82 1.84 2.616 (4) 157
O7-H7B...O4iii 0.82 1.95 2.732 (4) 159
O8-H8D...O3iii 0.82 2.37 2.745 (5) 109
O8-H8C...O9 0.82 2.15 2.719 (5) 127
O9-H9A...O2iv 0.82 2.48 3.067 (4) 130
O9-H9A...O6iv 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[Bruker (2001). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2001[Bruker (2001). SADABS, SAINT and SMART. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); 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.  [ISI] [CSD] [CrossRef] [PubMed] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Song, L.-J., Zhang, J., Tang, Z.-R., Wang, W.-G. & Ju, Z.-F. (2003). Acta Cryst. E59, m867-m869.  [CSD] [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Xu, G. F., Liu, B., Song, H. B., Wang, Q. L., Yan, S. P. & Liao, D. Z. (2008). Inorg. Chem. Commun. 11, 714-716.  [ISI] [CSD] [CrossRef] [ChemPort]


Acta Cryst (2013). E69, m97  [ doi:10.1107/S1600536813000196 ]

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