metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

catena-Poly[nickel(II)-bis­­(μ-2-amino­ethane­sulfonato-κ3N,O:O′;κ3O:N,O′)]

aKey Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources (Ministry Education of China), School of Chemistry & Chemical Engineering, Guangxi Normal University, Guilin 541004, People's Republic of China, and bDepartment of Chemistry and Life Science, Hechi University, Yizhou, Guangxi 546300, People's Republic of China
*Correspondence e-mail: cjhzse@163.com

(Received 16 May 2010; accepted 28 May 2010; online 5 June 2010)

In the title polymeric complex, [Ni(C2H6NO3S)2]n, the NiII ion occupies a special position on an inversion centre and displays a slightly distorted octa­hedral coordination geometry, being linked to four sulfonate O atoms and to two N atoms of the taurine ligands. The sulfonate groups doubly bridge symmetry-related NiII centers, forming polymeric chains along the a axis.

Related literature

For general background to taurine complexes and their derivatives, see: Bottari & Festa (1998[Bottari, E. & Festa, M. R. (1998). Talanta, 46, 91-99.]); Zhang & Jiang (2002[Zhang, S. H. & Jiang, Y. M. (2002). Chin. J. Inorg. Chem. 18, 497-500.]); Zeng et al. (2003[Zeng, J.-L., Jiang, Y.-M. & Yu, K.-B. (2003). Acta Cryst. E59, m1137-m1139.]); Zhong et al. (2003[Zhong, F., Jiang, Y. M. & Zhang, S. H. (2003). Chin. J. Inorg. Chem. 6, 559-602.]). For our previous work on taurine complexes, see: Cai et al. (2004[Cai, J.-H., Jiang, Y.-M., Wang, X.-J. & Liu, Z.-M. (2004). Acta Cryst. E60, m1659-m1661.], 2006[Cai, J.-H., Jiang, Y.-M. & Ng, S. W. (2006). Acta Cryst. E62, m3059-m3061.]); Jiang et al. (2005[Jiang, Y.-M., Cai, J.-H., Liu, Z.-M. & Liu, X.-H. (2005). Acta Cryst. E61, m878-m880.]).

[Scheme 1]

Experimental

Crystal data
  • [Ni(C2H6NO3S)2]

  • Mr = 306.99

  • Monoclinic, P 21 /n

  • a = 5.1003 (17) Å

  • b = 8.231 (3) Å

  • c = 11.673 (4) Å

  • β = 97.492 (4)°

  • V = 485.9 (3) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 2.44 mm−1

  • T = 293 K

  • 0.20 × 0.16 × 0.08 mm

Data collection
  • Bruker SMART APEX CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 1999[Bruker (1999). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.632, Tmax = 0.829

  • 2116 measured reflections

  • 956 independent reflections

  • 881 reflections with I > 2σ(I)

  • Rint = 0.026

Refinement
  • R[F2 > 2σ(F2)] = 0.027

  • wR(F2) = 0.072

  • S = 1.06

  • 954 reflections

  • 76 parameters

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

  • Δρmax = 0.44 e Å−3

  • Δρmin = −0.43 e Å−3

Table 1
Selected bond lengths (Å)

Ni1—N1i 2.054 (2)
Ni1—N1ii 2.054 (2)
Ni1—O1ii 2.0916 (17)
Ni1—O1i 2.0916 (17)
Ni1—O2 2.1185 (18)
Ni1—O2iii 2.1185 (18)
Symmetry codes: (i) -x+1, -y+2, -z+2; (ii) x-1, y, z; (iii) -x, -y+2, -z+2.

Data collection: SMART (Bruker, 1999[Bruker (1999). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 1999[Bruker (1999). SMART, SAINT and SADABS. 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: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: SHELXTL.

Supporting information


Comment top

Taurine, an amino acid containing sulfur, is indispensable to human beings because of its applications in medicine and biochemistry (Bottari & Festa, 1998; Zhang & Jiang, 2002; Zeng et al., 2003; Zhong et al., 2003). Several taurine complexes and their derivatives have recently been prepared in our laboratory (Cai et al., 2004; Jiang et al., 2005; Cai et al., 2006). As part of our ongoing investigation, the title polymeric NiII complex, (I), has been prepared and its structure determined.

A segment of the polymeric structure of (I) is illustrated in Fig. 1. The NiII ion is coordinated by four sulfonate O atoms and to two N atoms of the taurine ligands, displaying distorted octahedral coordination geometry. The sulfonate anions act as bridging ligands in (I). Neighbouring Ni atoms are bridged by two sulfonate anions, to form a zigzag polymeric chain along the a axis, as shown in Fig. 2. The polymeric chain has a repeat unit formed by two taurine and two NiII atoms related by an inversion centre, which coincides with the centre of the eight-membered Ni2S2O4 ring formed by the atoms of two bridging ligands and the Ni atoms; the distance between the two Ni atoms is 5.100 (12) 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.

Related literature top

For general background to taurine complexes and their derivatives, see: Bottari & Festa (1998); Zhang & Jiang (2002); Zeng et al. (2003); Zhong et al. (2003). For our previous work on taurine complexes, see: Cai et al. (2004); Jiang et al. (2005); Cai et al. (2006).

Experimental top

A solution of taurine (1.0 mmol) and KOH (1.0 mmol) in anhydrous methanol (10 ml) was added slowly to a solution of Ni(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 393 K for five days. Thereafter, the reactor was slowly cooled to room temperature and green block-shaped crystals suitable for X-ray diffraction were collected.

Refinement top

H atoms were positioned geometrically (C—H = 0.97 Å and N—H = 0.80 Å) and included in the refinement in the riding-model approximation, with Uiso(H) = 1.2Ueq(carrier atom).

Computing details top

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

Figures top
[Figure 1] Fig. 1. A segment of the polymeric structure of (I) with 30% probability displacement ellipsoids (arbitrary spheres for H atoms)
[Figure 2] Fig. 2. The one-dimensional polymeric chain of the title complex.
catena-Poly[nickel(II)-bis(µ-2-aminoethanesulfonato- κ3N,O:O';κ3O:N,O')] top
Crystal data top
[Ni(C2H6NO3S)2]F(000) = 316
Mr = 306.99Dx = 2.098 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 783 reflections
a = 5.1003 (17) Åθ = 3.0–27.6°
b = 8.231 (3) ŵ = 2.44 mm1
c = 11.673 (4) ÅT = 293 K
β = 97.492 (4)°Block, green
V = 485.9 (3) Å30.20 × 0.16 × 0.08 mm
Z = 2
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
956 independent reflections
Radiation source: fine-focus sealed tube881 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ϕ and ω scansθmax = 26.0°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 56
Tmin = 0.632, Tmax = 0.829k = 610
2116 measured reflectionsl = 1414
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.072H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.044P)2 + 0.1P]
where P = (Fo2 + 2Fc2)/3
954 reflections(Δ/σ)max = 0.001
76 parametersΔρmax = 0.44 e Å3
0 restraintsΔρmin = 0.43 e Å3
0 constraints
Crystal data top
[Ni(C2H6NO3S)2]V = 485.9 (3) Å3
Mr = 306.99Z = 2
Monoclinic, P21/nMo Kα radiation
a = 5.1003 (17) ŵ = 2.44 mm1
b = 8.231 (3) ÅT = 293 K
c = 11.673 (4) Å0.20 × 0.16 × 0.08 mm
β = 97.492 (4)°
Data collection top
Bruker SMART APEX CCD area-detector
diffractometer
956 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
881 reflections with I > 2σ(I)
Tmin = 0.632, Tmax = 0.829Rint = 0.026
2116 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0270 restraints
wR(F2) = 0.072H atoms treated by a mixture of independent and constrained refinement
S = 1.06Δρmax = 0.44 e Å3
954 reflectionsΔρmin = 0.43 e Å3
76 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ni10.00001.00001.00000.01738 (17)
S10.46761 (11)0.95864 (7)0.81432 (5)0.01601 (18)
O10.6637 (3)1.0584 (2)0.88498 (15)0.0213 (4)
O20.2125 (3)0.9622 (2)0.85798 (16)0.0241 (4)
O30.4412 (4)1.0004 (2)0.69297 (16)0.0255 (4)
C10.5831 (5)0.7569 (3)0.8243 (2)0.0228 (5)
H1A0.44680.68650.78570.027*
H1B0.73630.74840.78330.027*
C20.6583 (4)0.6964 (3)0.9465 (2)0.0222 (5)
H2A0.52920.73400.99460.027*
H2B0.65680.57850.94690.027*
N10.9230 (4)0.7550 (3)0.99449 (19)0.0196 (4)
H1C0.963 (6)0.719 (4)1.058 (3)0.024*
H1D1.023 (6)0.715 (4)0.956 (3)0.024*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0148 (2)0.0200 (3)0.0172 (3)0.00114 (15)0.00144 (18)0.00013 (16)
S10.0137 (3)0.0212 (3)0.0132 (3)0.0001 (2)0.0022 (2)0.0009 (2)
O10.0194 (8)0.0201 (9)0.0230 (9)0.0006 (7)0.0025 (7)0.0012 (7)
O20.0156 (8)0.0361 (10)0.0216 (10)0.0001 (7)0.0062 (7)0.0006 (7)
O30.0274 (10)0.0341 (11)0.0153 (10)0.0008 (7)0.0038 (8)0.0021 (7)
C10.0224 (12)0.0205 (12)0.0243 (13)0.0017 (10)0.0015 (10)0.0071 (10)
C20.0196 (11)0.0190 (11)0.0287 (13)0.0028 (9)0.0060 (10)0.0014 (10)
N10.0204 (10)0.0213 (10)0.0171 (10)0.0001 (9)0.0018 (8)0.0032 (9)
Geometric parameters (Å, º) top
Ni1—N1i2.054 (2)O1—Ni1iv2.0916 (17)
Ni1—N1ii2.054 (2)C1—C21.513 (3)
Ni1—O1ii2.0916 (17)C1—H1A0.9700
Ni1—O1i2.0916 (17)C1—H1B0.9700
Ni1—O22.1185 (18)C2—N11.474 (3)
Ni1—O2iii2.1185 (18)C2—H2A0.9700
S1—O31.447 (2)C2—H2B0.9700
S1—O21.4584 (18)N1—Ni1iv2.054 (2)
S1—O11.4630 (18)N1—H1C0.80 (3)
S1—C11.760 (2)N1—H1D0.80 (3)
N1i—Ni1—N1ii180.000 (1)S1—O1—Ni1iv132.53 (11)
N1i—Ni1—O1ii86.09 (8)S1—O2—Ni1147.91 (12)
N1ii—Ni1—O1ii93.91 (8)C2—C1—S1114.49 (17)
N1i—Ni1—O1i93.91 (8)C2—C1—H1A108.6
N1ii—Ni1—O1i86.09 (8)S1—C1—H1A108.6
O1ii—Ni1—O1i180.000 (1)C2—C1—H1B108.6
N1i—Ni1—O293.06 (8)S1—C1—H1B108.6
N1ii—Ni1—O286.94 (8)H1A—C1—H1B107.6
O1ii—Ni1—O289.52 (7)N1—C2—C1110.97 (19)
O1i—Ni1—O290.48 (7)N1—C2—H2A109.4
N1i—Ni1—O2iii86.94 (8)C1—C2—H2A109.4
N1ii—Ni1—O2iii93.06 (8)N1—C2—H2B109.4
O1ii—Ni1—O2iii90.48 (7)C1—C2—H2B109.4
O1i—Ni1—O2iii89.52 (7)H2A—C2—H2B108.0
O2—Ni1—O2iii180.000 (1)C2—N1—Ni1iv119.67 (16)
O3—S1—O2111.34 (11)C2—N1—H1C110 (2)
O3—S1—O1112.85 (11)Ni1iv—N1—H1C108 (2)
O2—S1—O1111.54 (11)C2—N1—H1D106 (2)
O3—S1—C1106.05 (11)Ni1iv—N1—H1D107 (2)
O2—S1—C1107.59 (12)H1C—N1—H1D106 (3)
O1—S1—C1107.09 (11)
Symmetry codes: (i) x+1, y+2, z+2; (ii) x1, y, z; (iii) x, y+2, z+2; (iv) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1D···O3v0.80 (3)2.50 (3)3.171 (3)143 (3)
N1—H1C···O3vi0.80 (3)2.41 (3)3.121 (3)149 (3)
Symmetry codes: (v) x+3/2, y1/2, z+3/2; (vi) x+1/2, y+3/2, z+1/2.

Experimental details

Crystal data
Chemical formula[Ni(C2H6NO3S)2]
Mr306.99
Crystal system, space groupMonoclinic, P21/n
Temperature (K)293
a, b, c (Å)5.1003 (17), 8.231 (3), 11.673 (4)
β (°) 97.492 (4)
V3)485.9 (3)
Z2
Radiation typeMo Kα
µ (mm1)2.44
Crystal size (mm)0.20 × 0.16 × 0.08
Data collection
DiffractometerBruker SMART APEX CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 1999)
Tmin, Tmax0.632, 0.829
No. of measured, independent and
observed [I > 2σ(I)] reflections
2116, 956, 881
Rint0.026
(sin θ/λ)max1)0.617
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.027, 0.072, 1.06
No. of reflections954
No. of parameters76
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.44, 0.43

Computer programs: SMART (Bruker, 1999), SAINT (Bruker, 1999), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top
Ni1—N1i2.054 (2)Ni1—O1i2.0916 (17)
Ni1—N1ii2.054 (2)Ni1—O22.1185 (18)
Ni1—O1ii2.0916 (17)Ni1—O2iii2.1185 (18)
Symmetry codes: (i) x+1, y+2, z+2; (ii) x1, y, z; (iii) x, y+2, z+2.
 

Acknowledgements

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

References

First citationBottari, E. & Festa, M. R. (1998). Talanta, 46, 91–99.  Web of Science CrossRef PubMed CAS
First citationBruker (1999). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
First citationCai, J.-H., Jiang, Y.-M. & Ng, S. W. (2006). Acta Cryst. E62, m3059–m3061.  Web of Science CSD CrossRef IUCr Journals
First citationCai, J.-H., Jiang, Y.-M., Wang, X.-J. & Liu, Z.-M. (2004). Acta Cryst. E60, m1659–m1661.  Web of Science CSD CrossRef IUCr Journals
First citationJiang, Y.-M., Cai, J.-H., Liu, Z.-M. & Liu, X.-H. (2005). Acta Cryst. E61, m878–m880.  Web of Science CSD CrossRef IUCr Journals
First citationSheldrick, G. M. (2008). Acta Cryst. A64, 112–122.  Web of Science CrossRef CAS IUCr Journals
First citationZeng, J.-L., Jiang, Y.-M. & Yu, K.-B. (2003). Acta Cryst. E59, m1137–m1139.  Web of Science CSD CrossRef IUCr Journals
First citationZhang, S. H. & Jiang, Y. M. (2002). Chin. J. Inorg. Chem. 18, 497–500.  CAS
First citationZhong, F., Jiang, Y. M. & Zhang, S. H. (2003). Chin. J. Inorg. Chem. 6, 559–602.

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds