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.
Supporting information
CCDC reference: 645515
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[[µ
2-4,4'-bipyridine-di-µ
3-sulfito-dizinc(II)] monohydrate]
top
Crystal data top
[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) Å3 | 0.20 × 0.16 × 0.12 mm |
Z = 4 | |
Data collection top
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 top
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)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.089 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0458P)2 + 0.0705P] where P = (Fo2 + 2Fc2)/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 top
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 (Å2) top | 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 (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
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) top
Zn1—O1 | 1.935 (2) | C1—H1 | 0.9300 |
Zn1—O2i | 1.942 (2) | C2—C3 | 1.385 (4) |
Zn1—O3ii | 1.956 (2) | C2—H2 | 0.9300 |
Zn1—N1 | 2.030 (2) | C3—C4 | 1.380 (4) |
S1—O2 | 1.517 (2) | C3—C3iii | 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—O2i | 127.41 (9) | N1—C1—C2 | 123.3 (3) |
O1—Zn1—O3ii | 110.82 (10) | N1—C1—H1 | 118.4 |
O2i—Zn1—O3ii | 102.41 (9) | C2—C1—H1 | 118.4 |
O1—Zn1—N1 | 100.76 (10) | C1—C2—C3 | 119.8 (3) |
O2i—Zn1—N1 | 110.37 (10) | C1—C2—H2 | 120.1 |
O3ii—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—C3iii | 121.2 (3) |
O1—S1—O3 | 104.45 (13) | C2—C3—C3iii | 122.0 (3) |
S1—O1—Zn1 | 124.84 (14) | C5—C4—C3 | 119.7 (3) |
S1—O2—Zn1ii | 122.49 (12) | C5—C4—H4 | 120.1 |
S1—O3—Zn1i | 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) top
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···O1Wiv | 0.93 | 2.43 | 3.237 (4) | 145 |
C4—H4···O2v | 0.93 | 2.43 | 3.296 (4) | 154 |
Symmetry codes: (iv) x, y−1, z; (v) x, −y+1, z+1/2. |