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Acta Crystallogr Sect E Struct Rep Online. 2010 October 1; 66(Pt 10): m1343–m1344.
Published online 2010 September 30. doi:  10.1107/S1600536810038481
PMCID: PMC2983275

catena-Poly[cobalt(II)-bis­(μ-2-amino­ethane­sulfonato)-κ3 N,O:O′;κ3 O:N,O′]

Abstract

The hydro­thermally prepared title compound, [Co(C2H6NO3S)2]n, is isotypic with its NiII analogue. The CoII cation is in a distorted octa­hedral environment, coordinated by four sulfonate O atoms and two N atoms from the taurine ligands. In comparison with the NiII analogue, the Co—N and Co—O bonds are longer than the Ni—N and Ni—O bonds, whereas all other bond lengths and angles as well as the hydrogen-bonding motifs are very similar in the two structures. The sulfonate groups doubly bridge symmetry-related CoII atoms, forming polymeric chains along the a axis. N—H(...)O hydrogen bonding interactions consolidate the crystal packing.

Related literature

For the isotypic NiII structure, see: Yang et al. (2010 [triangle]). For general background to taurine complexes and their derivatives, see: Bottari & Festa (1998 [triangle]); Zhang & Jiang (2002 [triangle]); Zhong et al. (2003 [triangle]); Cai et al. (2004 [triangle]); Jiang et al. (2005 [triangle]); Cai et al. (2006 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-m1343-scheme1.jpg

Experimental

Crystal data

  • [Co(C2H6NO3S)2]
  • M r = 307.21
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-m1343-efi1.jpg
  • a = 5.139 (2) Å
  • b = 8.278 (4) Å
  • c = 11.737 (5) Å
  • β = 97.542 (6)°
  • V = 495.0 (4) Å3
  • Z = 2
  • Mo Kα radiation
  • μ = 2.17 mm−1
  • T = 293 K
  • 0.45 × 0.25 × 0.10 mm

Data collection

  • Bruker SMART APEX CCD area-detector diffractometer
  • Absorption correction: multi-scan (SADABS; Bruker, 1999 [triangle]) T min = 0.527, T max = 0.805
  • 2173 measured reflections
  • 974 independent reflections
  • 931 reflections with I > 2σ(I)
  • R int = 0.032

Refinement

  • R[F 2 > 2σ(F 2)] = 0.031
  • wR(F 2) = 0.083
  • S = 1.11
  • 974 reflections
  • 77 parameters
  • H atoms treated by a mixture of independent and constrained refinement
  • Δρmax = 0.61 e Å−3
  • Δρmin = −0.74 e Å−3

Data collection: SMART (Bruker, 1999 [triangle]); cell refinement: SAINT (Bruker, 1999 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: SHELXTL (Sheldrick, 2008 [triangle]); software used to prepare material for publication: SHELXTL.

Table 1
Selected bond lengths (Å)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810038481/zq2061sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810038481/zq2061Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

We are grateful to the Youth Fundation of Guangxi Province (No. 0832090) for funding this study. We also thank the Start-up Foundation for Advanced Talents of Hechi University (No. 2008QS-N019)

supplementary crystallographic information

Comment

Taurine, an amino acid containing sulfur, is indispensable to human beings because of its important physiological functions (Bottari & Festa, 1998). Some metal complexes of the deprotonated sulfonic acid-type amino-acid taurine, C2H6NO3S-, have been reported (Cai et al., 2004; Jiang et al., 2005; Cai et al., 2006). As part of our investigations into novel structures of taurine complex, we have synthesized the title compound, a new CoII complex.

The coordinated modes of the title compound are similar to our previously reported NiII structure (Yang et al., 2010). As shown in Fig. 1, the CoII atom is coordinated by four sulfonate O atoms and to two N atoms of the taurine ligands, displaying a distorted octahedral coordination geometry. Neighbouring CoII atoms are bridged by two sulfonate anions to form zigzag polymeric chains along the a axis, as shown in Fig. 2. The polymeric chain has a repeat unit formed by two taurine ligands and two CoII atoms related by an inversion centre, which coincides with the centre of the eight-membered Co2S2O4 ring. The shortest distance between two Co atoms is 5.139 (6) Å.

In the structure of the title compound there are two symmetry-independent 'active' H atoms; both of them belong to the NH2 group of the taurine ligand. They form intramolecular hydrogen bonds with sulfonate atom O3.

Experimental

A solution of taurine (1.0 mmol) and KOH (1.0 mmol) in anhydrous methanol (10 ml) was added slowly to a solution of Co(CH3COO)2 (1.0 mmol) in anhydrous methanol (10 ml). After stirring for 10 min, it was then dropped into a 25 ml Teflon-lined stainless steel reactor and heated at 383 K for six days. Thereafter, the reactor was slowly cooled to room temperature and pink block-shaped crystals suitable for X-ray diffraction were collected.

Refinement

The H atoms bound to C atoms were positioned geometrically with C—H = 0.97 Å and included in the refinement in the riding-model approximation with Uiso(H) = 1.2Ueq(C). The H atoms bound to N were located in a difference Fourier map and freely refined with Uiso(H) = 1.2Ueq(N).

Figures

Fig. 1.
A segment of the polymeric structure of (I) with 30% probability displacement ellipsoids (arbitrary spheres for H atoms)
Fig. 2.
The one-dimensional polymeric chain of the title complex

Crystal data

[Co(C2H6NO3S)2]F(000) = 314
Mr = 307.21Dx = 2.061 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 717 reflections
a = 5.139 (2) Åθ = 2.5–27.6°
b = 8.278 (4) ŵ = 2.17 mm1
c = 11.737 (5) ÅT = 293 K
β = 97.542 (6)°Prism, red
V = 495.0 (4) Å30.45 × 0.25 × 0.10 mm
Z = 2

Data collection

Bruker SMART APEX CCD area-detector diffractometer974 independent reflections
Radiation source: fine-focus sealed tube931 reflections with I > 2σ(I)
graphiteRint = 0.032
[var phi] and ω scansθmax = 26.0°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 1999)h = −5→6
Tmin = 0.527, Tmax = 0.805k = −10→10
2173 measured reflectionsl = −14→11

Refinement

Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.031H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.083w = 1/[σ2(Fo2) + (0.0517P)2 + 0.269P] where P = (Fo2 + 2Fc2)/3
S = 1.11(Δ/σ)max = 0.004
974 reflectionsΔρmax = 0.61 e Å3
77 parametersΔρmin = −0.74 e Å3
0 restraintsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.060 (5)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/Ueq
Co10.00001.00001.00000.0180 (2)
S10.46596 (10)0.95782 (7)0.81328 (4)0.0169 (2)
O10.6587 (3)1.0572 (2)0.88479 (14)0.0225 (4)
O20.2126 (3)0.9583 (3)0.85700 (15)0.0258 (4)
O30.4389 (4)1.0020 (2)0.69293 (16)0.0270 (5)
C10.5838 (5)0.7567 (3)0.82176 (19)0.0235 (5)
H1A0.45060.68680.78160.028*
H1B0.73770.75020.78220.028*
C20.6547 (4)0.6942 (3)0.9429 (2)0.0239 (5)
H2A0.52600.73170.99040.029*
H2B0.65080.57710.94230.029*
N10.9179 (4)0.7500 (3)0.99249 (18)0.0209 (4)
H1C1.028 (6)0.708 (4)0.952 (3)0.025*
H1D0.958 (5)0.710 (4)1.060 (3)0.025*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Co10.0176 (3)0.0184 (3)0.0184 (3)−0.00135 (15)0.00344 (18)−0.00035 (15)
S10.0165 (3)0.0198 (3)0.0151 (3)0.0000 (2)0.0049 (2)−0.0009 (2)
O10.0242 (8)0.0185 (8)0.0244 (8)−0.0001 (7)0.0018 (6)−0.0018 (7)
O20.0201 (9)0.0356 (10)0.0236 (9)0.0009 (7)0.0094 (7)0.0004 (7)
O30.0310 (10)0.0332 (11)0.0176 (9)0.0002 (7)0.0060 (7)0.0020 (6)
C10.0257 (12)0.0195 (11)0.0251 (12)0.0017 (9)0.0029 (9)−0.0067 (9)
C20.0247 (12)0.0182 (11)0.0299 (12)−0.0026 (9)0.0083 (9)0.0021 (9)
N10.0229 (10)0.0208 (10)0.0195 (9)−0.0010 (9)0.0042 (7)0.0016 (8)

Geometric parameters (Å, °)

Co1—N1i2.112 (2)O1—Co1iv2.1231 (18)
Co1—N1ii2.112 (2)C1—C21.512 (3)
Co1—O1i2.1231 (18)C1—H1A0.9700
Co1—O1ii2.1231 (18)C1—H1B0.9700
Co1—O22.1473 (18)C2—N11.475 (3)
Co1—O2iii2.1473 (18)C2—H2A0.9700
S1—O31.4481 (19)C2—H2B0.9700
S1—O21.4610 (17)N1—Co1iv2.112 (2)
S1—O11.4642 (18)N1—H1C0.86 (3)
S1—C11.769 (3)N1—H1D0.86 (3)
N1i—Co1—N1ii180.000 (1)S1—O1—Co1iv132.83 (11)
N1i—Co1—O1i92.76 (7)S1—O2—Co1147.49 (11)
N1ii—Co1—O1i87.24 (7)C2—C1—S1114.40 (16)
N1i—Co1—O1ii87.24 (7)C2—C1—H1A108.7
N1ii—Co1—O1ii92.76 (7)S1—C1—H1A108.7
O1i—Co1—O1ii180.000 (1)C2—C1—H1B108.7
N1i—Co1—O285.93 (8)S1—C1—H1B108.7
N1ii—Co1—O294.07 (8)H1A—C1—H1B107.6
O1i—Co1—O290.03 (7)N1—C2—C1111.05 (18)
O1ii—Co1—O289.97 (7)N1—C2—H2A109.4
N1i—Co1—O2iii94.07 (8)C1—C2—H2A109.4
N1ii—Co1—O2iii85.93 (8)N1—C2—H2B109.4
O1i—Co1—O2iii89.97 (7)C1—C2—H2B109.4
O1ii—Co1—O2iii90.03 (7)H2A—C2—H2B108.0
O2—Co1—O2iii180.000 (1)C2—N1—Co1iv119.40 (15)
O3—S1—O2111.46 (11)C2—N1—H1C107 (2)
O3—S1—O1112.86 (11)Co1iv—N1—H1C106 (2)
O2—S1—O1111.35 (11)C2—N1—H1D109.7 (19)
O3—S1—C1106.30 (10)Co1iv—N1—H1D109 (2)
O2—S1—C1107.27 (12)H1C—N1—H1D105 (3)
O1—S1—C1107.20 (11)

Symmetry codes: (i) x−1, y, z; (ii) −x+1, −y+2, −z+2; (iii) −x, −y+2, −z+2; (iv) x+1, y, z.

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
N1—H1C···O3v0.86 (3)2.43 (3)3.148 (3)142 (3)
N1—H1D···O3vi0.86 (3)2.35 (3)3.135 (3)151 (3)

Symmetry codes: (v) −x+3/2, y−1/2, −z+3/2; (vi) x+1/2, −y+3/2, z+1/2.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: ZQ2061).

References

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  • Bruker (1999). SMART, SAINT and SADABS Bruker AXS Inc., Madison, Wisconsin, USA.
  • Cai, J.-H., Jiang, Y.-M. & Ng, S. W. (2006). Acta Cryst. E62, m3059–m3061.
  • Cai, J.-H., Jiang, Y.-M., Wang, X.-J. & Liu, Z.-M. (2004). Acta Cryst. E60, m1659–m1661.
  • Jiang, Y.-M., Cai, J.-H., Liu, Z.-M. & Liu, X.-H. (2005). Acta Cryst. E61, m878–m880.
  • Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [PubMed]
  • Yang, F., Wu, Z.-H. & Cai, J.-H. (2010). Acta Cryst. E66, m748. [PMC free article] [PubMed]
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  • Zhong, F., Jiang, Y. M. & Zhang, S. H. (2003). Chin. J. Inorg. Chem.6, 559–602.

Articles from Acta Crystallographica Section E: Structure Reports Online are provided here courtesy of International Union of Crystallography