metal-organic compounds
The Zn atom in the polymeric [Zn(C7H6NO2S)2]n chain of the title compound lies on a twofold axis. It is covalently bonded to the carboxyl O atoms of two ligands and datively bonded to the pyridyl N atoms of two other ligands in a tetrahedral environment.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026928/tk6144sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026928/tk6144Isup2.hkl |
CCDC reference: 227776
Computing details top
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Bis(4-pyridylthioacetato)zinc(II) top
Crystal data top
[Zn(C7H6NO2S)2] | F(000) = 816 |
Mr = 401.75 | Dx = 1.655 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2/c | Cell parameters from 2658 reflections |
a = 14.968 (1) Å | θ = 3.4–27.0° |
b = 8.450 (1) Å | µ = 1.80 mm−1 |
c = 14.084 (1) Å | T = 298 K |
β = 115.19 (5)° | Prism, colourless |
V = 1612.0 (2) Å3 | 0.32 × 0.26 × 0.18 mm |
Z = 4 |
Data collection top
Bruker SMART CCD area-detector diffractometer | 1726 independent reflections |
Radiation source: fine-focus sealed tube | 1126 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.069 |
φ and ω scans | θmax = 27.0°, θmin = 2.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −11→18 |
Tmin = 0.059, Tmax = 0.816 | k = −10→9 |
4426 measured reflections | l = −17→16 |
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)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.109 | H-atom parameters constrained |
S = 0.83 | w = 1/[σ2(Fo2) + (0.052P)2] where P = (Fo2 + 2Fc2)/3 |
1726 reflections | (Δ/σ)max = 0.001 |
105 parameters | Δρmax = 0.89 e Å−3 |
0 restraints | Δρmin = −0.40 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Zn1 | 0.0000 | 0.05882 (7) | 0.2500 | 0.0501 (2) | |
S1 | 0.3441 (1) | −0.0177 (1) | 0.3339 (1) | 0.0517 (3) | |
O1 | 0.1215 (2) | −0.0251 (4) | 0.2518 (2) | 0.064 (1) | |
O2 | 0.1271 (2) | −0.1553 (4) | 0.3899 (2) | 0.080 (1) | |
N1 | 0.4531 (2) | 0.2935 (3) | 0.6234 (2) | 0.048 (1) | |
C1 | 0.1635 (3) | −0.1134 (5) | 0.3316 (3) | 0.053 (1) | |
C2 | 0.2674 (2) | −0.1682 (4) | 0.3523 (3) | 0.051 (1) | |
C3 | 0.3815 (2) | 0.0987 (4) | 0.4464 (2) | 0.042 (1) | |
C4 | 0.3516 (3) | 0.0798 (5) | 0.5260 (3) | 0.056 (1) | |
C5 | 0.3879 (3) | 0.1774 (5) | 0.6100 (3) | 0.061 (1) | |
C6 | 0.4825 (3) | 0.3097 (4) | 0.5465 (3) | 0.051 (1) | |
C7 | 0.4489 (2) | 0.2186 (4) | 0.4587 (3) | 0.046 (1) | |
H21 | 0.2621 | −0.2562 | 0.3059 | 0.061* | |
H22 | 0.2999 | −0.2068 | 0.4238 | 0.061* | |
H4 | 0.3069 | 0.0007 | 0.5219 | 0.067* | |
H5 | 0.3661 | 0.1629 | 0.6622 | 0.073* | |
H6 | 0.5286 | 0.3879 | 0.5536 | 0.061* | |
H7 | 0.4709 | 0.2366 | 0.4070 | 0.055* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0322 (3) | 0.0571 (4) | 0.0546 (4) | 0.000 | 0.0124 (3) | 0.000 |
S1 | 0.0423 (6) | 0.0644 (7) | 0.0481 (5) | 0.0038 (4) | 0.0188 (4) | −0.0026 (4) |
O1 | 0.039 (2) | 0.091 (2) | 0.056 (2) | 0.020 (1) | 0.013 (1) | 0.001 (2) |
O2 | 0.055 (2) | 0.091 (2) | 0.103 (2) | 0.001 (2) | 0.041 (2) | 0.021 (2) |
N1 | 0.034 (2) | 0.054 (2) | 0.054 (2) | −0.001 (1) | 0.017 (1) | 0.003 (1) |
C1 | 0.036 (2) | 0.053 (2) | 0.058 (2) | −0.003 (2) | 0.009 (2) | −0.013 (2) |
C2 | 0.041 (2) | 0.049 (2) | 0.058 (2) | 0.001 (2) | 0.015 (2) | −0.008 (2) |
C3 | 0.028 (2) | 0.051 (2) | 0.045 (2) | 0.008 (1) | 0.014 (2) | 0.006 (2) |
C4 | 0.053 (2) | 0.065 (3) | 0.057 (2) | −0.021 (2) | 0.031 (2) | −0.007 (2) |
C5 | 0.060 (3) | 0.076 (3) | 0.057 (2) | −0.020 (2) | 0.035 (2) | −0.008 (2) |
C6 | 0.036 (2) | 0.051 (2) | 0.061 (2) | −0.002 (2) | 0.018 (2) | 0.013 (2) |
C7 | 0.036 (2) | 0.057 (2) | 0.048 (2) | 0.002 (2) | 0.021 (2) | 0.011 (2) |
Geometric parameters (Å, º) top
Zn1—O1 | 1.942 (2) | C3—C7 | 1.388 (4) |
Zn1—O1i | 1.942 (2) | C3—C4 | 1.383 (4) |
Zn1—N1ii | 2.040 (3) | C4—C5 | 1.352 (5) |
Zn1—N1iii | 2.040 (3) | C6—C7 | 1.359 (5) |
S1—C3 | 1.742 (3) | C2—H21 | 0.97 |
S1—C2 | 1.803 (4) | C2—H22 | 0.97 |
O1—C1 | 1.270 (4) | C4—H4 | 0.93 |
O2—C1 | 1.216 (4) | C5—H5 | 0.93 |
N1—C5 | 1.339 (4) | C6—H6 | 0.93 |
N1—C6 | 1.338 (4) | C7—H7 | 0.93 |
C1—C2 | 1.528 (5) | ||
O1—Zn1—O1i | 137.2 (2) | C5—C4—C3 | 119.4 (3) |
O1—Zn1—N1ii | 101.9 (1) | N1—C5—C4 | 124.6 (3) |
O1—Zn1—N1iii | 103.9 (1) | N1—C6—C7 | 123.9 (3) |
O1i—Zn1—N1iii | 101.9 (1) | C6—C7—C3 | 119.7 (3) |
O1i—Zn1—N1ii | 103.9 (1) | C1—C2—H21 | 108.6 |
N1ii—Zn1—N1iii | 104.6 (2) | S1—C2—H21 | 108.6 |
C3—S1—C2 | 104.2 (2) | C1—C2—H22 | 108.6 |
C1—O1—Zn1 | 109.5 (2) | S1—C2—H22 | 108.6 |
C5—N1—C6 | 115.5 (3) | H21—C2—H22 | 107.6 |
C5—N1—Zn1iii | 122.0 (2) | C5—C4—H4 | 120.3 |
C6—N1—Zn1iii | 122.4 (2) | C3—C4—H4 | 120.3 |
O2—C1—O1 | 125.1 (4) | N1—C5—H5 | 117.7 |
O2—C1—C2 | 119.7 (4) | C4—C5—H5 | 117.7 |
O1—C1—C2 | 115.2 (4) | N1—C6—H6 | 118.1 |
C1—C2—S1 | 114.7 (3) | C7—C6—H6 | 118.1 |
C7—C3—C4 | 116.9 (3) | C6—C7—H7 | 120.2 |
C7—C3—S1 | 117.5 (3) | C3—C7—H7 | 120.2 |
C4—C3—S1 | 125.6 (3) | ||
O1i—Zn1—O1—C1 | −57.9 (2) | C7—C3—C4—C5 | 0.4 (5) |
N1iii—Zn1—O1—C1 | 67.5 (3) | S1—C3—C4—C5 | 178.9 (3) |
N1ii—Zn1—O1—C1 | 176.0 (2) | C6—N1—C5—C4 | −0.1 (6) |
Zn1—O1—C1—O2 | 8.8 (5) | Zn1iii—N1—C5—C4 | 177.5 (3) |
Zn1—O1—C1—C2 | −171.3 (2) | C3—C4—C5—N1 | −0.6 (6) |
O2—C1—C2—S1 | −138.4 (3) | C5—N1—C6—C7 | 1.1 (5) |
O1—C1—C2—S1 | 41.6 (4) | Zn1iii—N1—C6—C7 | −176.5 (2) |
C3—S1—C2—C1 | 77.4 (3) | N1—C6—C7—C3 | −1.3 (5) |
C2—S1—C3—C7 | 174.9 (3) | C4—C3—C7—C6 | 0.5 (5) |
C2—S1—C3—C4 | −3.6 (4) | S1—C3—C7—C6 | −178.1 (2) |
Symmetry codes: (i) −x, y, −z+1/2; (ii) x−1/2, −y+1/2, z−1/2; (iii) −x+1/2, −y+1/2, −z+1. |