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

In the title polymeric complex, [Ni(C₂H₆NO₃S)₂]_n, the Ni^II 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 Ni^II centers, forming polymeric chains along the a axis.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.027
• wR factor = 0.072
• Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2

Alert level G
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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S1. Comment

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 Ni^II complex, (I), has been prepared and its structure determined.

A segment of the polymeric structure of (I) is illustrated in Fig. 1. The Ni^II 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 Ni^II 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

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).

S2. 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 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.

S3. Refinement

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 U_iso(H) = 1.2U_eq(carrier atom).

Computing details

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

	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.

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

Crystal data

[Ni(C2H6NO3S)2]	F(000) = 316
Mr = 306.99	Dx = 2.098 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 783 reflections
a = 5.1003 (17) Å	θ = 3.0–27.6°
b = 8.231 (3) Å	µ = 2.44 mm^−1
c = 11.673 (4) Å	T = 293 K
β = 97.492 (4)°	Block, green
V = 485.9 (3) Å^3	0.20 × 0.16 × 0.08 mm
Z = 2

Data collection

Bruker SMART APEX CCD area-detector diffractometer	956 independent reflections
Radiation source: fine-focus sealed tube	881 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
ϕ and ω scans	θmax = 26.0°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 1999)	h = −5→6
Tmin = 0.632, Tmax = 0.829	k = −6→10
2116 measured reflections	l = −14→14

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.072	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.044P)^2 + 0.1P] where P = (Fo^2 + 2Fc^2)/3
954 reflections	(Δ/σ)max = 0.001
76 parameters	Δρmax = 0.44 e Å^−3
0 restraints	Δρmin = −0.43 e Å^−3
0 constraints

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

	x	y	z	Uiso*/Ueq
Ni1	0.0000	1.0000	1.0000	0.01738 (17)
S1	0.46761 (11)	0.95864 (7)	0.81432 (5)	0.01601 (18)
O1	0.6637 (3)	1.0584 (2)	0.88498 (15)	0.0213 (4)
O2	0.2125 (3)	0.9622 (2)	0.85798 (16)	0.0241 (4)
O3	0.4412 (4)	1.0004 (2)	0.69297 (16)	0.0255 (4)
C1	0.5831 (5)	0.7569 (3)	0.8243 (2)	0.0228 (5)
H1A	0.4468	0.6865	0.7857	0.027*
H1B	0.7363	0.7484	0.7833	0.027*
C2	0.6583 (4)	0.6964 (3)	0.9465 (2)	0.0222 (5)
H2A	0.5292	0.7340	0.9946	0.027*
H2B	0.6568	0.5785	0.9469	0.027*
N1	0.9230 (4)	0.7550 (3)	0.99449 (19)	0.0196 (4)
H1C	0.963 (6)	0.719 (4)	1.058 (3)	0.024*
H1D	1.023 (6)	0.715 (4)	0.956 (3)	0.024*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0148 (2)	0.0200 (3)	0.0172 (3)	−0.00114 (15)	0.00144 (18)	−0.00013 (16)
S1	0.0137 (3)	0.0212 (3)	0.0132 (3)	0.0001 (2)	0.0022 (2)	−0.0009 (2)
O1	0.0194 (8)	0.0201 (9)	0.0230 (9)	−0.0006 (7)	−0.0025 (7)	−0.0012 (7)
O2	0.0156 (8)	0.0361 (10)	0.0216 (10)	−0.0001 (7)	0.0062 (7)	0.0006 (7)
O3	0.0274 (10)	0.0341 (11)	0.0153 (10)	−0.0008 (7)	0.0038 (8)	0.0021 (7)
C1	0.0224 (12)	0.0205 (12)	0.0243 (13)	0.0017 (10)	−0.0015 (10)	−0.0071 (10)
C2	0.0196 (11)	0.0190 (11)	0.0287 (13)	−0.0028 (9)	0.0060 (10)	0.0014 (10)
N1	0.0204 (10)	0.0213 (10)	0.0171 (10)	0.0001 (9)	0.0018 (8)	0.0032 (9)

Geometric parameters (Å, º)

Ni1—N1^i	2.054 (2)	O1—Ni1^iv	2.0916 (17)
Ni1—N1^ii	2.054 (2)	C1—C2	1.513 (3)
Ni1—O1^ii	2.0916 (17)	C1—H1A	0.9700
Ni1—O1^i	2.0916 (17)	C1—H1B	0.9700
Ni1—O2	2.1185 (18)	C2—N1	1.474 (3)
Ni1—O2^iii	2.1185 (18)	C2—H2A	0.9700
S1—O3	1.447 (2)	C2—H2B	0.9700
S1—O2	1.4584 (18)	N1—Ni1^iv	2.054 (2)
S1—O1	1.4630 (18)	N1—H1C	0.80 (3)
S1—C1	1.760 (2)	N1—H1D	0.80 (3)
N1^i—Ni1—N1^ii	180.000 (1)	S1—O1—Ni1^iv	132.53 (11)
N1^i—Ni1—O1^ii	86.09 (8)	S1—O2—Ni1	147.91 (12)
N1^ii—Ni1—O1^ii	93.91 (8)	C2—C1—S1	114.49 (17)
N1^i—Ni1—O1^i	93.91 (8)	C2—C1—H1A	108.6
N1^ii—Ni1—O1^i	86.09 (8)	S1—C1—H1A	108.6
O1^ii—Ni1—O1^i	180.000 (1)	C2—C1—H1B	108.6
N1^i—Ni1—O2	93.06 (8)	S1—C1—H1B	108.6
N1^ii—Ni1—O2	86.94 (8)	H1A—C1—H1B	107.6
O1^ii—Ni1—O2	89.52 (7)	N1—C2—C1	110.97 (19)
O1^i—Ni1—O2	90.48 (7)	N1—C2—H2A	109.4
N1^i—Ni1—O2^iii	86.94 (8)	C1—C2—H2A	109.4
N1^ii—Ni1—O2^iii	93.06 (8)	N1—C2—H2B	109.4
O1^ii—Ni1—O2^iii	90.48 (7)	C1—C2—H2B	109.4
O1^i—Ni1—O2^iii	89.52 (7)	H2A—C2—H2B	108.0
O2—Ni1—O2^iii	180.000 (1)	C2—N1—Ni1^iv	119.67 (16)
O3—S1—O2	111.34 (11)	C2—N1—H1C	110 (2)
O3—S1—O1	112.85 (11)	Ni1^iv—N1—H1C	108 (2)
O2—S1—O1	111.54 (11)	C2—N1—H1D	106 (2)
O3—S1—C1	106.05 (11)	Ni1^iv—N1—H1D	107 (2)
O2—S1—C1	107.59 (12)	H1C—N1—H1D	106 (3)
O1—S1—C1	107.09 (11)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1D···O3^v	0.80 (3)	2.50 (3)	3.171 (3)	143 (3)
N1—H1C···O3^vi	0.80 (3)	2.41 (3)	3.121 (3)	149 (3)

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