Poly[aqua-bis-[μ(2)-2-(pyridin-4-ylsulfan-yl)acetato]-zinc].

The crystal structure of the title complex, [Zn(C(7)H(6)NO(2)S)(2)(H(2)O)](n), consists of extended layers parallel to (001) with 2-(pyridin-4-ylsulfan-yl)acetate ligands bridging the Zn(II) atoms. The Zn(II) atom shows a distorted penta-gonal-bipyramidal coordination environment. The Zn(II) and one O atom are situated on a crystallographic twofold rotation axis. In the crystal, intra-layer O-H⋯O hydrogen-bond inter-actions help to consolidate the coordination layer.

Related literature

For metal complexes with polycarboxyl­ate aromatic ligands and their applications, see: Yang et al. (2007 ▶, 2010 ▶); Yu et al. (2010 ▶). For solid-state structures of n class="Chemical">metal complexes with pyridine-4-sulfanyl-acetate ligands, see Wang et al. (2011 ▶); Kondo et al. (2002 ▶).

Experimental

Crystal data

[Zn(n class="CellLine">C7H6NO2S)2(H2O)]

M = 419.76

Monoclinic,

a = 16.057 (3) Å

b = 6.3709 (10) Å

c = 15.630 (3) Å

β = 95.393 (4)°

V = 1591.8 (5) Å3

Z = 4

Mo Kα radiation

μ = 1.83 mm−1

T = 296 K

0.20 × 0.17 × 0.16 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.711, T max = 0.758

3842 measured reflections

1403 independent reflections

1308 reflections with I > 2σ(I)

R int = 0.016

Refinement

R[F 2 > 2σ(F 2)] = 0.028

wR(F 2) = 0.072

S = 1.04

1403 reflections

110 parameters

H-atom parameters constrained

Δρmax = 0.57 e Å−3

Δρmin = −0.34 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 n class="Disease">DIAMOND (Brandenburg & Berndt, 1999 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811024512/im2292sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811024512/im2292Isup2.hkl

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

[Zn(C7H6NO2S)2(H2O)]	F(000) = 856
Mr = 419.76	Dx = 1.752 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 3018 reflections
a = 16.057 (3) Å	θ = 2.6–27.8°
b = 6.3709 (10) Å	µ = 1.83 mm−1
c = 15.630 (3) Å	T = 296 K
β = 95.393 (4)°	Block, colourless
V = 1591.8 (5) Å3	0.20 × 0.17 × 0.16 mm
Z = 4

Bruker APEXII CCD area-detector diffractometer	1403 independent reflections
Radiation source: fine-focus sealed tube	1308 reflections with I > 2σ(I)
graphite	Rint = 0.016
φ and ω scans	θmax = 25.0°, θmin = 2.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −18→8
Tmin = 0.711, Tmax = 0.758	k = −7→7
3842 measured reflections	l = −17→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) = 0.072	H-atom parameters constrained
S = 1.04	w = 1/[σ2(Fo2) + (0.0333P)2 + 2.8608P] where P = (Fo2 + 2Fc2)/3
1403 reflections	(Δ/σ)max < 0.001
110 parameters	Δρmax = 0.57 e Å−3
0 restraints	Δρmin = −0.34 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
Zn1	0.5000	0.96825 (6)	0.2500	0.03315 (15)
S1	0.12091 (5)	0.98792 (11)	0.03086 (5)	0.0547 (2)
N1	0.37305 (12)	0.9762 (3)	0.19086 (13)	0.0350 (4)
O1	0.03140 (13)	0.7681 (4)	0.16602 (14)	0.0766 (7)
O2	0.05159 (15)	0.4525 (4)	0.12413 (14)	0.0710 (7)
O3	0.5000	0.6356 (4)	0.2500	0.0511 (7)
H3'	0.4845	0.5927	0.2954	0.077*
C1	0.21478 (15)	0.9755 (4)	0.09745 (16)	0.0366 (5)
C2	0.24687 (15)	0.7966 (4)	0.13868 (17)	0.0429 (6)
H2	0.2162	0.6726	0.1360	0.051*
C3	0.32493 (15)	0.8043 (4)	0.18384 (17)	0.0445 (6)
H3	0.3454	0.6825	0.2111	0.053*
C4	0.34017 (16)	1.1504 (4)	0.15408 (17)	0.0432 (6)
H4	0.3713	1.2735	0.1597	0.052*
C5	0.26277 (16)	1.1574 (4)	0.10832 (18)	0.0458 (6)
H5	0.2425	1.2835	0.0846	0.055*
C6	0.08449 (15)	0.7230 (4)	0.02936 (15)	0.0384 (5)
H6A	0.0389	0.7099	−0.0156	0.046*
H6B	0.1294	0.6325	0.0142	0.046*
C7	0.05446 (15)	0.6435 (5)	0.11276 (16)	0.0481 (7)

	U11	U22	U33	U12	U13	U23
Zn1	0.0299 (2)	0.0337 (2)	0.0348 (2)	0.000	−0.00208 (15)	0.000
S1	0.0409 (4)	0.0454 (4)	0.0725 (5)	−0.0058 (3)	−0.0227 (3)	0.0140 (3)
N1	0.0325 (10)	0.0370 (11)	0.0346 (10)	−0.0009 (8)	−0.0018 (8)	0.0017 (8)
O1	0.0574 (13)	0.121 (2)	0.0539 (12)	−0.0035 (13)	0.0178 (10)	−0.0277 (13)
O2	0.0762 (16)	0.0738 (16)	0.0580 (13)	−0.0330 (13)	−0.0205 (11)	0.0193 (11)
O3	0.0532 (16)	0.0350 (13)	0.0644 (17)	0.000	0.0022 (13)	0.000
C1	0.0305 (12)	0.0402 (13)	0.0383 (12)	−0.0005 (10)	−0.0013 (10)	0.0013 (10)
C2	0.0331 (13)	0.0370 (14)	0.0574 (15)	−0.0068 (10)	−0.0020 (11)	0.0082 (12)
C3	0.0362 (13)	0.0403 (14)	0.0554 (15)	−0.0010 (11)	−0.0040 (11)	0.0138 (12)
C4	0.0401 (13)	0.0344 (13)	0.0529 (15)	−0.0055 (11)	−0.0067 (11)	0.0005 (11)
C5	0.0428 (14)	0.0321 (13)	0.0598 (16)	0.0004 (11)	−0.0101 (12)	0.0059 (12)
C6	0.0336 (12)	0.0466 (14)	0.0341 (12)	−0.0047 (11)	−0.0023 (9)	−0.0056 (10)
C7	0.0284 (12)	0.077 (2)	0.0368 (13)	−0.0153 (13)	−0.0071 (10)	−0.0071 (14)

Zn1—O3	2.119 (3)	O2—Zn1iv	2.208 (3)
Zn1—N1	2.158 (2)	O3—H3'	0.8200
Zn1—N1i	2.158 (2)	C1—C2	1.384 (3)
Zn1—O2ii	2.208 (3)	C1—C5	1.393 (3)
Zn1—O2iii	2.208 (3)	C2—C3	1.380 (3)
Zn1—O1ii	2.398 (3)	C2—H2	0.9300
Zn1—O1iii	2.398 (3)	C3—H3	0.9300
S1—C1	1.751 (2)	C4—C5	1.375 (4)
S1—C6	1.786 (3)	C4—H4	0.9300
N1—C4	1.336 (3)	C5—H5	0.9300
N1—C3	1.338 (3)	C6—C7	1.519 (4)
O1—C7	1.232 (4)	C6—H6A	0.9700
O1—Zn1iv	2.398 (3)	C6—H6B	0.9700
O2—C7	1.231 (4)
O3—Zn1—N1	91.34 (5)	C7—O2—Zn1iv	96.1 (2)
O3—Zn1—N1i	91.34 (5)	Zn1—O3—H3'	109.5
N1—Zn1—N1i	177.32 (10)	C2—C1—C5	116.8 (2)
O3—Zn1—O2ii	87.40 (6)	C2—C1—S1	125.16 (19)
N1—Zn1—O2ii	87.95 (8)	C5—C1—S1	118.04 (19)
N1i—Zn1—O2ii	92.17 (8)	C3—C2—C1	119.3 (2)
O3—Zn1—O2iii	87.40 (6)	C3—C2—H2	120.4
N1—Zn1—O2iii	92.17 (8)	C1—C2—H2	120.4
N1i—Zn1—O2iii	87.96 (8)	N1—C3—C2	124.1 (2)
O2ii—Zn1—O2iii	174.79 (13)	N1—C3—H3	118.0
O3—Zn1—O1ii	142.81 (5)	C2—C3—H3	118.0
N1—Zn1—O1ii	88.69 (8)	N1—C4—C5	123.5 (2)
N1i—Zn1—O1ii	89.18 (7)	N1—C4—H4	118.2
O2ii—Zn1—O1ii	55.43 (8)	C5—C4—H4	118.2
O2iii—Zn1—O1ii	129.77 (8)	C4—C5—C1	119.9 (2)
O3—Zn1—O1iii	142.81 (5)	C4—C5—H5	120.0
N1—Zn1—O1iii	89.18 (7)	C1—C5—H5	120.0
N1i—Zn1—O1iii	88.69 (8)	C7—C6—S1	115.73 (18)
O2ii—Zn1—O1iii	129.78 (8)	C7—C6—H6A	108.3
O2iii—Zn1—O1iii	55.43 (8)	S1—C6—H6A	108.3
O1ii—Zn1—O1iii	74.38 (11)	C7—C6—H6B	108.3
C1—S1—C6	103.16 (11)	S1—C6—H6B	108.3
C4—N1—C3	116.3 (2)	H6A—C6—H6B	107.4
C4—N1—Zn1	121.53 (16)	O2—C7—O1	121.4 (3)
C3—N1—Zn1	122.05 (16)	O2—C7—C6	118.2 (3)
C7—O1—Zn1iv	87.0 (2)	O1—C7—C6	120.3 (3)
O3—Zn1—N1—C4	−163.91 (19)	C4—N1—C3—C2	2.8 (4)
N1i—Zn1—N1—C4	16.09 (19)	Zn1—N1—C3—C2	−172.8 (2)
O2ii—Zn1—N1—C4	108.7 (2)	C1—C2—C3—N1	0.0 (4)
O2iii—Zn1—N1—C4	−76.5 (2)	C3—N1—C4—C5	−2.4 (4)
O1ii—Zn1—N1—C4	53.3 (2)	Zn1—N1—C4—C5	173.3 (2)
O1iii—Zn1—N1—C4	−21.1 (2)	N1—C4—C5—C1	−0.9 (4)
O3—Zn1—N1—C3	11.5 (2)	C2—C1—C5—C4	3.7 (4)
N1i—Zn1—N1—C3	−168.5 (2)	S1—C1—C5—C4	−174.5 (2)
O2ii—Zn1—N1—C3	−75.8 (2)	C1—S1—C6—C7	70.1 (2)
O2iii—Zn1—N1—C3	99.0 (2)	Zn1iv—O2—C7—O1	−0.1 (3)
O1ii—Zn1—N1—C3	−131.3 (2)	Zn1iv—O2—C7—C6	−177.97 (17)
O1iii—Zn1—N1—C3	154.3 (2)	Zn1iv—O1—C7—O2	0.1 (3)
C6—S1—C1—C2	−1.8 (3)	Zn1iv—O1—C7—C6	177.9 (2)
C6—S1—C1—C5	176.2 (2)	S1—C6—C7—O2	−159.5 (2)
C5—C1—C2—C3	−3.2 (4)	S1—C6—C7—O1	22.6 (3)
S1—C1—C2—C3	174.8 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3'···O1v	0.82	2.18	2.754 (3)	128

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3′⋯O1i	0.82	2.18	2.754 (3)	128

Symmetry code: (i) .