Poly[[μ₂-4,4′-bipyridine-di-μ₃-sulfito-dizinc(II)] monohydrate]

The title compound, {[Zn₂(SO₃)₂(C₁₀H₈N₂)]·H₂O}_n, is a two-dimensional polymer built up of a [ZnSO₃]_n chain evolving around a 2₁ axis and inter­connected by a 4,4′-bipyridine spacer. The resulting two-dimensional structures are linked, in turn, by hydrogen bonding mediated by the solvent water mol­ecule. The organic ligand lies on a centre of symmetry located on the mid-point of the bond between the rings, while the solvent water mol­ecule is halved by a twofold axis passing through the O atom.

Computing details

Data collection: SMART-NT (Bruker, 2001); cell refinement: SAINT-NT (Bruker, 2001 ); data reduction: SAINT-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker, 2001); software used to prepare material for publication: SHELXTL-NT and PLATON (Spek, 2003).

Poly[[µ₂-4,4'-bipyridine-di-µ₃-sulfito-dizinc(II)] monohydrate]

Crystal data

[Zn2(SO3)2(C10H8N2)]·H2O	F(000) = 928
Mr = 465.06	Dx = 2.062 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 4230 reflections
a = 16.581 (3) Å	θ = 3.2–25.9°
b = 4.7819 (10) Å	µ = 3.52 mm^−1
c = 19.230 (4) Å	T = 291 K
β = 100.674 (3)°	Prisms, colourless
V = 1498.3 (5) Å^3	0.20 × 0.16 × 0.12 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	1668 independent reflections
Radiation source: fine-focus sealed tube	1360 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
φ and ω scans	θmax = 27.8°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 2001)	h = −21→20
Tmin = 0.51, Tmax = 0.65	k = −6→6
5871 measured reflections	l = −25→24

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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.089	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0458P)^2 + 0.0705P] where P = (Fo^2 + 2Fc^2)/3
1668 reflections	(Δ/σ)max = 0.001
105 parameters	Δρmax = 0.47 e Å^−3
0 restraints	Δρmin = −0.35 e Å^−3

Special details

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.

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

	x	y	z	Uiso*/Ueq
Zn1	0.71542 (2)	0.22536 (7)	0.317057 (18)	0.03089 (15)
S1	0.66922 (5)	0.22742 (15)	0.15489 (4)	0.0297 (2)
O1	0.64401 (14)	0.1784 (5)	0.22609 (11)	0.0364 (5)
O2	0.68035 (13)	0.5409 (4)	0.14913 (11)	0.0362 (5)
O3	0.75710 (14)	0.1198 (5)	0.16492 (13)	0.0418 (6)
N1	0.63591 (15)	0.1481 (5)	0.38335 (13)	0.0312 (6)
C1	0.5756 (2)	−0.0361 (7)	0.36659 (17)	0.0367 (8)
H1	0.5700	−0.1272	0.3232	0.044*
C2	0.52129 (19)	−0.0988 (7)	0.40998 (17)	0.0335 (7)
H2	0.4795	−0.2277	0.3956	0.040*
C3	0.52868 (17)	0.0305 (6)	0.47533 (15)	0.0275 (6)
C4	0.5917 (2)	0.2210 (7)	0.49275 (18)	0.0403 (8)
H4	0.5997	0.3120	0.5362	0.048*
C5	0.6427 (2)	0.2757 (7)	0.44555 (18)	0.0395 (8)
H5	0.6839	0.4083	0.4577	0.047*
O1W	0.5000	0.5001 (8)	0.2500	0.0661 (11)
H1W	0.5352	0.3962	0.2358	0.099*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0339 (3)	0.0319 (2)	0.0302 (2)	−0.00284 (15)	0.01458 (17)	0.00036 (15)
S1	0.0311 (4)	0.0299 (4)	0.0280 (4)	−0.0022 (3)	0.0053 (3)	−0.0009 (3)
O1	0.0356 (13)	0.0455 (13)	0.0299 (12)	−0.0028 (10)	0.0102 (10)	0.0045 (10)
O2	0.0371 (13)	0.0293 (11)	0.0410 (13)	0.0027 (10)	0.0044 (10)	0.0081 (10)
O3	0.0348 (13)	0.0298 (12)	0.0650 (16)	0.0037 (10)	0.0204 (11)	0.0028 (11)
N1	0.0315 (14)	0.0357 (14)	0.0292 (14)	−0.0025 (11)	0.0128 (11)	0.0006 (11)
C1	0.0398 (19)	0.0421 (18)	0.0318 (18)	−0.0056 (15)	0.0161 (15)	−0.0089 (14)
C2	0.0355 (18)	0.0349 (17)	0.0330 (18)	−0.0085 (14)	0.0143 (14)	−0.0033 (14)
C3	0.0266 (16)	0.0323 (16)	0.0243 (16)	−0.0002 (13)	0.0061 (12)	0.0034 (12)
C4	0.045 (2)	0.052 (2)	0.0263 (17)	−0.0154 (16)	0.0143 (15)	−0.0075 (15)
C5	0.0377 (19)	0.047 (2)	0.0349 (19)	−0.0165 (15)	0.0108 (15)	−0.0051 (15)
O1W	0.056 (2)	0.057 (2)	0.087 (3)	0.000	0.019 (2)	0.000

Geometric parameters (Å, º)

Zn1—O1	1.935 (2)	C1—H1	0.9300
Zn1—O2^i	1.942 (2)	C2—C3	1.385 (4)
Zn1—O3^ii	1.956 (2)	C2—H2	0.9300
Zn1—N1	2.030 (2)	C3—C4	1.380 (4)
S1—O2	1.517 (2)	C3—C3^iii	1.491 (6)
S1—O1	1.522 (2)	C4—C5	1.375 (4)
S1—O3	1.523 (2)	C4—H4	0.9300
N1—C1	1.326 (4)	C5—H5	0.9300
N1—C5	1.329 (4)	O1W—H1W	0.8501
C1—C2	1.370 (4)
O1—Zn1—O2^i	127.41 (9)	N1—C1—C2	123.3 (3)
O1—Zn1—O3^ii	110.82 (10)	N1—C1—H1	118.4
O2^i—Zn1—O3^ii	102.41 (9)	C2—C1—H1	118.4
O1—Zn1—N1	100.76 (10)	C1—C2—C3	119.8 (3)
O2^i—Zn1—N1	110.37 (10)	C1—C2—H2	120.1
O3^ii—Zn1—N1	102.79 (10)	C3—C2—H2	120.1
O2—S1—O1	105.98 (13)	C4—C3—C2	116.8 (3)
O2—S1—O3	102.51 (12)	C4—C3—C3^iii	121.2 (3)
O1—S1—O3	104.45 (13)	C2—C3—C3^iii	122.0 (3)
S1—O1—Zn1	124.84 (14)	C5—C4—C3	119.7 (3)
S1—O2—Zn1^ii	122.49 (12)	C5—C4—H4	120.1
S1—O3—Zn1^i	122.28 (13)	C3—C4—H4	120.1
C1—N1—C5	117.3 (3)	N1—C5—C4	123.2 (3)
C1—N1—Zn1	121.1 (2)	N1—C5—H5	118.4
C5—N1—Zn1	121.7 (2)	C4—C5—H5	118.4

Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+3/2, y+1/2, −z+1/2; (iii) −x+1, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O1	0.85	2.12	2.947 (3)	164
C1—H1···O1W^iv	0.93	2.43	3.237 (4)	145
C4—H4···O2^v	0.93	2.43	3.296 (4)	154

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