catena-Poly[[diaqua-nickel(II)]-bis-(μ-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfan-yl}acetato)].

In the title compound, [Ni(C(9)H(6)N(3)O(3)S)(2)(H(2)O)(2)](n), the Ni(II) atom, located on an inversion center, is ligated in an octa-hedral geometry by two carboxyl-ate O atoms from two 2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfan-yl}acetate (L) ligands and two O atoms from water mol-ecules in the equatorial plane, and two pyridine N atoms from other two L ligands at the apical sites. Two L ligands bridge pairs of metal atoms in an anti-parallel manner, forming centrosymmetric dinuclear quasi-recta-ngular units which are linked into infinite double-stranded chains parallel to [100]. O-H⋯O hydrogen bonds between the coordinating water mol-ecules and the carboxyl-ate groups of the L ligand as well as interchain S⋯N inter-actions [2.726 (2)-3.363 (2) Å] lead to the formation of a layer structure parallel to (001).

Related literature

For coordination polymers of 1,3,4-oxadiazole-2-thione, see: Wu et al. (2010 ▶); Lundin et al. (2006 ▶); Wang et al. (2007) ▶. For coordination polymers of symmetric pyridyl-containing oxadiazole ligands, see: Ma et al. (2007 ▶); Du et al. (2006) ▶. For unsymmetric pyridyl-containing oxadiazole ligands, see: Wang & Li (2011 ▶).

Experimental

Crystal data

[Ni(C9H6N3O3S)2(H2O)2]

M = 567.20

Monoclinic,

a = 11.8862 (18) Å

b = 5.6431 (9) Å

c = 15.500 (2) Å

β = 95.687 (2)°

V = 1034.5 (3) Å3

Z = 2

Mo Kα radiation

μ = 1.20 mm−1

T = 293 K

0.15 × 0.13 × 0.07 mm

Data collection

Siemens SMART CCD diffractometer

7195 measured reflections

1822 independent reflections

1488 reflections with I > 2σ(I)

R int = 0.034

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.068

S = 1.03

1822 reflections

166 parameters

2 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.25 e Å−3

Δρmin = −0.28 e Å−3

Data collection: SMART (Siemens, 1996 ▶); cell refinement: SAINT (Siemens, 1994 ▶); 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 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812020259/zj2075sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812020259/zj2075Isup2.hkl

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

[Ni(C9H6N3O3S)2(H2O)2]	F(000) = 580
Mr = 567.20	Dx = 1.821 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -p 2ybc	Cell parameters from 1733 reflections
a = 11.8862 (18) Å	θ = 2.6–24.8°
b = 5.6431 (9) Å	µ = 1.20 mm−1
c = 15.500 (2) Å	T = 293 K
β = 95.687 (2)°	Needle, pale green
V = 1034.5 (3) Å3	0.15 × 0.13 × 0.07 mm
Z = 2

Siemens SMART CCD diffractometer	1488 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.034
Graphite monochromator	θmax = 25.0°, θmin = 2.6°
ω scan	h = −14→13
7195 measured reflections	k = −6→6
1822 independent reflections	l = −18→18

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)] = 0.028	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.068	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ2(Fo2) + (0.0266P)2 + 0.8247P] where P = (Fo2 + 2Fc2)/3
1822 reflections	(Δ/σ)max < 0.001
166 parameters	Δρmax = 0.25 e Å−3
2 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	0.5000	0.0000	0.5000	0.01764 (14)
S1	0.22867 (5)	0.52524 (11)	0.32025 (4)	0.02534 (17)
O1	0.03642 (14)	0.3493 (3)	0.36616 (11)	0.0251 (4)
N1	−0.33708 (16)	0.0597 (4)	0.46039 (13)	0.0214 (5)
C1	−0.3094 (2)	0.2565 (5)	0.41861 (17)	0.0267 (6)
H1	−0.3640	0.3791	0.4099	0.032*
O2	0.42671 (14)	0.2203 (3)	0.40344 (10)	0.0223 (4)
N2	0.04253 (19)	−0.0307 (4)	0.33372 (17)	0.0349 (6)
C2	−0.2055 (2)	0.2898 (5)	0.38770 (18)	0.0285 (6)
H2	−0.1895	0.4322	0.3586	0.034*
O3	0.41911 (15)	−0.0211 (3)	0.28832 (12)	0.0307 (4)
N3	0.14163 (18)	0.0782 (4)	0.30919 (16)	0.0329 (6)
C3	−0.1253 (2)	0.1121 (5)	0.39981 (16)	0.0227 (6)
O4	0.49432 (15)	−0.2945 (3)	0.41919 (12)	0.0258 (4)
C4	−0.1526 (2)	−0.0926 (5)	0.44222 (16)	0.0254 (6)
H4	−0.0996	−0.2183	0.4512	0.030*
C5	−0.2588 (2)	−0.1107 (5)	0.47130 (16)	0.0229 (6)
H5	−0.2769	−0.2515	0.5005	0.027*
C6	−0.0151 (2)	0.1322 (5)	0.36561 (17)	0.0241 (6)
C7	0.13385 (19)	0.2981 (5)	0.32989 (16)	0.0233 (6)
C8	0.3334 (2)	0.3561 (5)	0.26933 (16)	0.0241 (6)
H8A	0.2953	0.2784	0.2171	0.029*
H8B	0.3895	0.4684	0.2495	0.029*
C9	0.39724 (19)	0.1663 (5)	0.32486 (16)	0.0210 (5)
H4B	0.459 (2)	−0.417 (3)	0.4250 (18)	0.032*
H4A	0.470 (2)	−0.229 (5)	0.3738 (11)	0.032*

	U11	U22	U33	U12	U13	U23
Ni1	0.0149 (2)	0.0173 (2)	0.0210 (2)	0.00045 (18)	0.00284 (17)	0.00042 (19)
S1	0.0185 (3)	0.0219 (3)	0.0362 (4)	0.0001 (3)	0.0056 (3)	0.0036 (3)
O1	0.0187 (9)	0.0241 (10)	0.0338 (10)	0.0013 (8)	0.0087 (8)	−0.0002 (8)
N1	0.0174 (11)	0.0225 (11)	0.0245 (11)	−0.0009 (9)	0.0030 (9)	−0.0010 (9)
C1	0.0225 (14)	0.0194 (13)	0.0393 (16)	0.0029 (11)	0.0090 (12)	0.0014 (12)
O2	0.0231 (9)	0.0221 (9)	0.0215 (10)	0.0018 (7)	0.0011 (7)	0.0020 (7)
N2	0.0254 (12)	0.0278 (13)	0.0546 (16)	−0.0049 (11)	0.0187 (11)	−0.0056 (12)
C2	0.0277 (14)	0.0201 (14)	0.0388 (16)	−0.0006 (11)	0.0095 (12)	0.0058 (12)
O3	0.0350 (11)	0.0293 (11)	0.0281 (10)	0.0086 (9)	0.0040 (8)	−0.0047 (9)
N3	0.0207 (12)	0.0244 (13)	0.0563 (16)	−0.0032 (10)	0.0178 (11)	−0.0030 (11)
C3	0.0178 (12)	0.0250 (14)	0.0253 (14)	−0.0019 (11)	0.0016 (10)	−0.0022 (11)
O4	0.0288 (11)	0.0211 (10)	0.0271 (10)	−0.0007 (8)	0.0013 (8)	0.0001 (8)
C4	0.0212 (13)	0.0262 (14)	0.0284 (14)	0.0043 (11)	0.0006 (11)	0.0016 (12)
C5	0.0213 (13)	0.0242 (14)	0.0236 (14)	0.0002 (11)	0.0038 (11)	0.0027 (11)
C6	0.0178 (13)	0.0255 (14)	0.0293 (14)	−0.0020 (11)	0.0038 (11)	0.0020 (12)
C7	0.0144 (12)	0.0266 (15)	0.0291 (14)	0.0027 (11)	0.0036 (11)	0.0026 (12)
C8	0.0164 (13)	0.0307 (15)	0.0258 (14)	0.0006 (11)	0.0049 (11)	0.0050 (12)
C9	0.0121 (12)	0.0275 (14)	0.0244 (14)	−0.0027 (11)	0.0063 (10)	0.0033 (12)

Ni1—O2i	2.0702 (16)	N2—C6	1.275 (3)
Ni1—O2	2.0702 (16)	N2—N3	1.414 (3)
Ni1—O4	2.0781 (18)	C2—C3	1.384 (3)
Ni1—O4i	2.0781 (18)	C2—H2	0.9500
Ni1—N1ii	2.1157 (19)	O3—C9	1.239 (3)
Ni1—N1iii	2.1157 (19)	N3—C7	1.287 (3)
S1—C7	1.723 (3)	C3—C4	1.383 (4)
S1—C8	1.811 (2)	C3—C6	1.465 (3)
O1—C7	1.367 (3)	O4—H4B	0.816 (10)
O1—C6	1.369 (3)	O4—H4A	0.819 (10)
N1—C5	1.337 (3)	C4—C5	1.385 (3)
N1—C1	1.343 (3)	C4—H4	0.9500
N1—Ni1iv	2.1157 (19)	C5—H5	0.9500
C1—C2	1.380 (4)	C8—C9	1.528 (3)
C1—H1	0.9500	C8—H8A	0.9900
O2—C9	1.271 (3)	C8—H8B	0.9900
O2i—Ni1—O2	180.00 (6)	C7—N3—N2	105.6 (2)
O2i—Ni1—O4	86.66 (7)	C4—C3—C2	118.6 (2)
O2—Ni1—O4	93.34 (7)	C4—C3—C6	119.8 (2)
O2i—Ni1—O4i	93.34 (7)	C2—C3—C6	121.6 (2)
O2—Ni1—O4i	86.66 (7)	Ni1—O4—H4B	127 (2)
O4—Ni1—O4i	180.0	Ni1—O4—H4A	98 (2)
O2i—Ni1—N1ii	88.50 (7)	H4B—O4—H4A	110 (3)
O2—Ni1—N1ii	91.50 (7)	C3—C4—C5	118.7 (2)
O4—Ni1—N1ii	85.90 (7)	C3—C4—H4	120.6
O4i—Ni1—N1ii	94.10 (7)	C5—C4—H4	120.6
O2i—Ni1—N1iii	91.50 (7)	N1—C5—C4	123.4 (2)
O2—Ni1—N1iii	88.50 (7)	N1—C5—H5	118.3
O4—Ni1—N1iii	94.10 (7)	C4—C5—H5	118.3
O4i—Ni1—N1iii	85.90 (7)	N2—C6—O1	113.0 (2)
N1ii—Ni1—N1iii	180.0	N2—C6—C3	128.2 (2)
C7—S1—C8	97.45 (12)	O1—C6—C3	118.9 (2)
C7—O1—C6	101.82 (19)	N3—C7—O1	113.0 (2)
C5—N1—C1	117.0 (2)	N3—C7—S1	129.2 (2)
C5—N1—Ni1iv	119.62 (16)	O1—C7—S1	117.79 (18)
C1—N1—Ni1iv	123.17 (17)	C9—C8—S1	116.64 (17)
N1—C1—C2	123.4 (2)	C9—C8—H8A	108.1
N1—C1—H1	118.3	S1—C8—H8A	108.1
C2—C1—H1	118.3	C9—C8—H8B	108.1
C9—O2—Ni1	127.26 (16)	S1—C8—H8B	108.1
C6—N2—N3	106.5 (2)	H8A—C8—H8B	107.3
C1—C2—C3	118.8 (2)	O3—C9—O2	126.3 (2)
C1—C2—H2	120.6	O3—C9—C8	117.1 (2)
C3—C2—H2	120.6	O2—C9—C8	116.5 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O4—H4A···O3	0.82 (1)	1.83 (1)	2.633 (3)	167 (3)
O4—H4B···O2v	0.82 (1)	2.11 (2)	2.857 (3)	153 (3)

Table 1

Selected bond lengths (Å)

Ni1—O2	2.0702 (16)
Ni1—O4	2.0781 (18)
Ni1—N1i	2.1157 (19)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H4A⋯O3	0.82 (1)	1.83 (1)	2.633 (3)	167 (3)
O4—H4B⋯O2ii	0.82 (1)	2.11 (2)	2.857 (3)	153 (3)

Symmetry code: (ii) .