Tetra-aqua-bis-[2-(4-pyridyl-sulfan-yl)acetato-κN]nickel(II).

In the centrosymmetric title complex, [Ni(C(7)H(6)NO(2)S)(2)(H(2)O)(4)], the Ni(II) atom, located on a centre of inversion, is coordinated by two N atoms from two 2-(4-pyridyl-sulfan-yl)acetate ligands and four water O atoms in an octa-hedral geometry. In the crystal, inter-molecular O-H⋯O hydrogen bonds between the coordinated water mol-ecules and the carboxyl-ate group of the anionic 2-(4-pyridyl-sulfan-yl)acetate ligands link these discrete mononuclear units into a three-dimensional network.

Related literature

For structures and applications of metal complexes with polycarboxyl­ate-based pyridine ligands, see: Zhao et al. (2010 ▶); Wang et al. (2007 ▶). For metal complexes with 2-(4-pyridyl­sulfan­yl)acetate ligands, see: Kondo et al. (2002 ▶); Zhang et al. (2004 ▶); Qin et al. (2004 ▶).

Experimental

Crystal data

[Ni(C7H6NO2S)2(H2O)4]

M = 467.15

Triclinic,

a = 6.3577 (4) Å

b = 7.0330 (5) Å

c = 11.7624 (8) Å

α = 92.713 (1)°

β = 103.440 (1)°

γ = 115.120 (1)°

V = 456.75 (5) Å3

Z = 1

Mo Kα radiation

μ = 1.34 mm−1

T = 296 K

0.22 × 0.20 × 0.14 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.758, T max = 0.835

2358 measured reflections

1610 independent reflections

1525 reflections with I > 2σ(I)

R int = 0.008

Refinement

R[F 2 > 2σ(F 2)] = 0.022

wR(F 2) = 0.061

S = 1.05

1610 reflections

124 parameters

H-atom parameters constrained

Δρmax = 0.22 e Å−3

Δρmin = −0.28 e Å−3

Data collection: APEX2 (Bruker, 2003 ▶); 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: SHELXTL (Sheldrick, 2008 ▶) and DIAMOND (Brandenburg & Berndt, 1999 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811019131/bt5549sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536811019131/bt5549Isup2.hkl

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

[Ni(C7H6NO2S)2(H2O)4]	Z = 1
Mr = 467.15	F(000) = 242
Triclinic, P1	Dx = 1.698 Mg m−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 6.3577 (4) Å	Cell parameters from 2208 reflections
b = 7.0330 (5) Å	θ = 3.2–27.8°
c = 11.7624 (8) Å	µ = 1.34 mm−1
α = 92.713 (1)°	T = 296 K
β = 103.440 (1)°	Block, blue
γ = 115.120 (1)°	0.22 × 0.20 × 0.14 mm
V = 456.75 (5) Å3

Bruker APEXII CCD area-detector diffractometer	1610 independent reflections
Radiation source: fine-focus sealed tube	1525 reflections with I > 2σ(I)
graphite	Rint = 0.008
φ and ω scans	θmax = 25.0°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −7→7
Tmin = 0.758, Tmax = 0.835	k = −5→8
2358 measured reflections	l = −13→13

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.061	H-atom parameters constrained
S = 1.05	w = 1/[σ2(Fo2) + (0.0331P)2 + 0.2312P] where P = (Fo2 + 2Fc2)/3
1610 reflections	(Δ/σ)max = 0.001
124 parameters	Δρmax = 0.22 e Å−3
0 restraints	Δρmin = −0.28 e Å−3

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.

	x	y	z	Uiso*/Ueq
Ni1	0.0000	0.0000	0.0000	0.02365 (11)
S1	0.72786 (9)	0.33945 (8)	0.54727 (4)	0.03489 (14)
O1	0.5787 (3)	0.2690 (3)	0.84929 (12)	0.0430 (4)
O2	0.9194 (3)	0.4387 (2)	0.79704 (12)	0.0423 (4)
O3	0.2259 (2)	0.2716 (2)	−0.05684 (11)	0.0347 (3)
H3A	0.1377	0.3317	−0.0833	0.052*
H3B	0.3544	0.3065	−0.0783	0.052*
O4	0.1770 (2)	−0.1742 (2)	−0.03636 (11)	0.0302 (3)
H4A	0.2585	−0.1876	0.0284	0.045*
H4B	0.0891	−0.2861	−0.0878	0.045*
N1	0.2203 (3)	0.1150 (2)	0.17292 (13)	0.0275 (3)
C1	0.5198 (3)	0.2521 (3)	0.40628 (15)	0.0268 (4)
C2	0.2691 (3)	0.1584 (3)	0.38241 (16)	0.0307 (4)
H2	0.1970	0.1401	0.4440	0.037*
C3	0.1292 (3)	0.0933 (3)	0.26627 (16)	0.0315 (4)
H3	−0.0381	0.0307	0.2517	0.038*
C4	0.4625 (3)	0.2085 (3)	0.19676 (16)	0.0313 (4)
H4	0.5298	0.2269	0.1334	0.038*
C5	0.6160 (3)	0.2784 (3)	0.30962 (16)	0.0312 (4)
H5	0.7827	0.3427	0.3216	0.037*
C6	0.5391 (3)	0.2753 (3)	0.64667 (15)	0.0301 (4)
H6A	0.4421	0.3520	0.6348	0.036*
H6B	0.4304	0.1240	0.6296	0.036*
C7	0.6951 (3)	0.3354 (3)	0.77521 (16)	0.0306 (4)

	U11	U22	U33	U12	U13	U23
Ni1	0.02087 (17)	0.03278 (19)	0.01705 (17)	0.01169 (14)	0.00582 (12)	0.00240 (12)
S1	0.0305 (3)	0.0442 (3)	0.0201 (2)	0.0099 (2)	0.00367 (18)	0.0011 (2)
O1	0.0413 (8)	0.0722 (10)	0.0279 (7)	0.0330 (8)	0.0153 (6)	0.0169 (7)
O2	0.0346 (8)	0.0547 (9)	0.0266 (7)	0.0118 (7)	0.0058 (6)	0.0018 (6)
O3	0.0292 (7)	0.0405 (7)	0.0353 (7)	0.0138 (6)	0.0139 (6)	0.0101 (6)
O4	0.0297 (6)	0.0415 (7)	0.0210 (6)	0.0189 (6)	0.0049 (5)	0.0013 (5)
N1	0.0264 (8)	0.0353 (8)	0.0218 (7)	0.0146 (7)	0.0075 (6)	0.0035 (6)
C1	0.0321 (9)	0.0247 (8)	0.0219 (9)	0.0131 (7)	0.0044 (7)	0.0015 (7)
C2	0.0327 (10)	0.0376 (10)	0.0221 (9)	0.0146 (8)	0.0104 (7)	0.0042 (8)
C3	0.0272 (9)	0.0424 (11)	0.0244 (9)	0.0147 (8)	0.0081 (8)	0.0039 (8)
C4	0.0304 (10)	0.0406 (10)	0.0228 (9)	0.0146 (8)	0.0103 (7)	0.0028 (8)
C5	0.0254 (9)	0.0374 (10)	0.0270 (9)	0.0115 (8)	0.0066 (7)	0.0011 (8)
C6	0.0337 (10)	0.0320 (9)	0.0237 (9)	0.0143 (8)	0.0070 (8)	0.0055 (7)
C7	0.0361 (10)	0.0358 (10)	0.0233 (9)	0.0198 (9)	0.0073 (8)	0.0041 (7)

Ni1—O4	2.0727 (12)	N1—C3	1.342 (2)
Ni1—O4i	2.0727 (12)	N1—C4	1.344 (2)
Ni1—N1	2.0762 (15)	C1—C2	1.392 (3)
Ni1—N1i	2.0762 (15)	C1—C5	1.396 (3)
Ni1—O3i	2.0967 (13)	C2—C3	1.377 (3)
Ni1—O3	2.0967 (13)	C2—H2	0.9300
S1—C1	1.7524 (18)	C3—H3	0.9300
S1—C6	1.8035 (19)	C4—C5	1.373 (3)
O1—C7	1.253 (2)	C4—H4	0.9300
O2—C7	1.249 (2)	C5—H5	0.9300
O3—H3A	0.8501	C6—C7	1.528 (3)
O3—H3B	0.8503	C6—H6A	0.9700
O4—H4A	0.8501	C6—H6B	0.9700
O4—H4B	0.8501
O4—Ni1—O4i	179.999 (1)	C2—C1—C5	117.45 (16)
O4—Ni1—N1	92.68 (5)	C2—C1—S1	125.97 (14)
O4i—Ni1—N1	87.32 (5)	C5—C1—S1	116.57 (14)
O4—Ni1—N1i	87.32 (5)	C3—C2—C1	119.08 (17)
O4i—Ni1—N1i	92.68 (5)	C3—C2—H2	120.5
N1—Ni1—N1i	180.0	C1—C2—H2	120.5
O4—Ni1—O3i	86.23 (5)	N1—C3—C2	123.81 (17)
O4i—Ni1—O3i	93.77 (5)	N1—C3—H3	118.1
N1—Ni1—O3i	89.32 (5)	C2—C3—H3	118.1
N1i—Ni1—O3i	90.69 (5)	N1—C4—C5	123.50 (17)
O4—Ni1—O3	93.77 (5)	N1—C4—H4	118.3
O4i—Ni1—O3	86.23 (5)	C5—C4—H4	118.3
N1—Ni1—O3	90.69 (5)	C4—C5—C1	119.45 (17)
N1i—Ni1—O3	89.31 (5)	C4—C5—H5	120.3
O3i—Ni1—O3	180.0	C1—C5—H5	120.3
C1—S1—C6	103.65 (9)	C7—C6—S1	110.25 (13)
Ni1—O3—H3A	105.2	C7—C6—H6A	109.6
Ni1—O3—H3B	134.1	S1—C6—H6A	109.6
H3A—O3—H3B	117.1	C7—C6—H6B	109.6
Ni1—O4—H4A	109.3	S1—C6—H6B	109.6
Ni1—O4—H4B	114.5	H6A—C6—H6B	108.1
H4A—O4—H4B	117.0	O2—C7—O1	126.41 (18)
C3—N1—C4	116.70 (16)	O2—C7—C6	119.17 (17)
C3—N1—Ni1	122.04 (12)	O1—C7—C6	114.39 (17)
C4—N1—Ni1	121.22 (12)
O4—Ni1—N1—C3	−125.81 (15)	C4—N1—C3—C2	−0.8 (3)
O4i—Ni1—N1—C3	54.19 (15)	Ni1—N1—C3—C2	176.86 (15)
O3i—Ni1—N1—C3	−39.62 (15)	C1—C2—C3—N1	−0.1 (3)
O3—Ni1—N1—C3	140.38 (15)	C3—N1—C4—C5	0.8 (3)
O4—Ni1—N1—C4	51.79 (15)	Ni1—N1—C4—C5	−176.94 (14)
O4i—Ni1—N1—C4	−128.21 (15)	N1—C4—C5—C1	0.2 (3)
O3i—Ni1—N1—C4	137.98 (15)	C2—C1—C5—C4	−1.2 (3)
O3—Ni1—N1—C4	−42.02 (15)	S1—C1—C5—C4	178.42 (14)
C6—S1—C1—C2	0.69 (19)	C1—S1—C6—C7	178.07 (12)
C6—S1—C1—C5	−178.92 (14)	S1—C6—C7—O2	8.2 (2)
C5—C1—C2—C3	1.2 (3)	S1—C6—C7—O1	−170.33 (14)
S1—C1—C2—C3	−178.44 (14)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···O2ii	0.85	2.13	2.951 (2)	161
O3—H3B···O1iii	0.85	1.92	2.7265 (18)	158
O4—H4A···O1iv	0.85	1.83	2.6697 (18)	168
O4—H4B···O2v	0.85	2.01	2.855 (2)	172

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3A⋯O2i	0.85	2.13	2.951 (2)	161
O3—H3B⋯O1ii	0.85	1.92	2.7265 (18)	158
O4—H4A⋯O1iii	0.85	1.83	2.6697 (18)	168
O4—H4B⋯O2iv	0.85	2.01	2.855 (2)	172

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .