metal-organic compounds
The crystal structure of silver isonicotinate, [Ag(C6H4NO2)]n, consists of isonicotinate units that are each linked to adjacent Ag atoms through the O and N atoms to furnish a linear chain running parallel to the b axis of the monoclinic unit cell. The Ag atom shows linear coordination [Ag—O = 2.175 (6) Å Ag←N = 2.149 (7) Å and O—Ag←N = 170.4 (3)°].
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804017684/bt6491sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804017684/bt6491Isup2.hkl |
CCDC reference: 248747
Computing details top
Data collection: R3m Software (Siemens, 1990); cell refinement: R3m Software; data reduction: R3m Software; 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.
Crystal data top
[Ag(C6H4NO2)] | F(000) = 440 |
Mr = 229.97 | Dx = 2.519 Mg m−3 |
Monoclinic, P21/a | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yab | Cell parameters from 25 reflections |
a = 7.763 (6) Å | θ = 7–15° |
b = 9.152 (4) Å | µ = 3.24 mm−1 |
c = 8.619 (6) Å | T = 298 K |
β = 98.08 (6)° | Column, colorless |
V = 606.3 (7) Å3 | 0.40 × 0.20 × 0.18 mm |
Z = 4 |
Data collection top
Siemens R3m four-circle diffractometer | 828 reflections with I > 2σ(I) |
Radiation source: medium-focus sealed tube | Rint = 0.061 |
Graphite monochromator | θmax = 27.0°, θmin = 2.4° |
ω scans | h = 0→9 |
Absorption correction: empirical (using intensity measurements) via ψ scan (North et al., 1968) | k = 0→11 |
Tmin = 0.287, Tmax = 0.558 | l = −11→10 |
1416 measured reflections | 2 standard reflections every 150 reflections |
1319 independent reflections | intensity decay: 1% |
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)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.155 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0795P)2] where P = (Fo2 + 2Fc2)/3 |
1319 reflections | (Δ/σ)max = 0.001 |
91 parameters | Δρmax = 1.06 e Å−3 |
0 restraints | Δρmin = −0.93 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Ag1 | 0.5498 (1) | 0.83606 (7) | 0.7704 (1) | 0.0573 (4) | |
O1 | 0.615 (1) | 0.6068 (7) | 0.8111 (8) | 0.055 (2) | |
O2 | 0.363 (1) | 0.5960 (7) | 0.6527 (9) | 0.060 (2) | |
N1 | 0.513 (1) | 0.0688 (8) | 0.7666 (8) | 0.040 (2) | |
C1 | 0.487 (1) | 0.539 (1) | 0.734 (1) | 0.042 (2) | |
C2 | 0.497 (1) | 0.3737 (9) | 0.7460 (9) | 0.030 (2) | |
C3 | 0.407 (1) | 0.2863 (9) | 0.632 (1) | 0.036 (2) | |
C4 | 0.418 (1) | 0.1372 (9) | 0.646 (1) | 0.041 (2) | |
C5 | 0.599 (1) | 0.1556 (9) | 0.879 (1) | 0.041 (2) | |
C6 | 0.596 (1) | 0.3036 (9) | 0.873 (1) | 0.037 (2) | |
H3 | 0.3388 | 0.3283 | 0.5456 | 0.043* | |
H4 | 0.3563 | 0.0803 | 0.5670 | 0.050* | |
H5 | 0.6638 | 0.1111 | 0.9650 | 0.049* | |
H6 | 0.6585 | 0.3582 | 0.9526 | 0.044* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Ag1 | 0.0826 (7) | 0.0160 (4) | 0.0726 (6) | 0.0014 (4) | 0.0082 (4) | 0.0006 (4) |
O1 | 0.064 (4) | 0.020 (3) | 0.073 (5) | −0.001 (3) | −0.017 (4) | −0.007 (3) |
O2 | 0.059 (4) | 0.029 (3) | 0.088 (5) | 0.010 (3) | −0.008 (4) | 0.007 (4) |
N1 | 0.056 (5) | 0.018 (3) | 0.045 (4) | −0.002 (3) | 0.002 (4) | 0.000 (3) |
C1 | 0.057 (6) | 0.020 (4) | 0.052 (5) | 0.010 (4) | 0.016 (5) | 0.002 (4) |
C2 | 0.027 (4) | 0.017 (4) | 0.043 (5) | 0.000 (3) | −0.001 (4) | 0.001 (3) |
C3 | 0.042 (5) | 0.022 (4) | 0.041 (5) | 0.005 (4) | −0.001 (4) | 0.002 (4) |
C4 | 0.047 (5) | 0.020 (4) | 0.056 (6) | −0.008 (4) | 0.003 (4) | −0.010 (4) |
C5 | 0.052 (5) | 0.026 (4) | 0.043 (5) | 0.011 (4) | 0.002 (4) | 0.001 (4) |
C6 | 0.040 (5) | 0.030 (4) | 0.039 (5) | −0.004 (4) | −0.002 (4) | 0.001 (4) |
Geometric parameters (Å, º) top
Ag1—N1i | 2.149 (7) | C2—C6 | 1.40 (1) |
Ag1—O1 | 2.175 (6) | C3—C4 | 1.37 (1) |
O1—C1 | 1.28 (1) | C5—C6 | 1.36 (1) |
O2—C1 | 1.23 (1) | C3—H3 | 0.93 |
N1—C4 | 1.35 (1) | C4—H4 | 0.93 |
N1—C5 | 1.35 (1) | C5—H5 | 0.93 |
C1—C2 | 1.52 (1) | C6—H6 | 0.93 |
C2—C3 | 1.38 (1) | ||
N1i—Ag1—O1 | 170.4 (3) | N1—C4—C3 | 123.5 (8) |
C1—O1—Ag1 | 103.9 (6) | N1—C5—C6 | 123.7 (8) |
C4—N1—C5 | 116.3 (8) | C5—C6—C2 | 119.5 (9) |
C4—N1—Ag1ii | 122.0 (6) | C4—C3—H3 | 120.2 |
C5—N1—Ag1ii | 121.3 (6) | C2—C3—H3 | 120.2 |
O2—C1—O1 | 125.5 (9) | N1—C4—H4 | 118.3 |
O2—C1—C2 | 119.4 (9) | C3—C4—H4 | 118.3 |
O1—C1—C2 | 115.0 (8) | N1—C5—H5 | 118.1 |
C3—C2—C6 | 117.3 (8) | C6—C5—H5 | 118.1 |
C3—C2—C1 | 120.9 (8) | C5—C6—H6 | 120.3 |
C6—C2—C1 | 121.8 (8) | C2—C6—H6 | 120.3 |
C4—C3—C2 | 119.7 (9) | ||
Ag1—O1—C1—O2 | 2 (1) | C5—N1—C4—C3 | 1 (1) |
Ag1—O1—C1—C2 | −178.2 (6) | Ag1ii—N1—C4—C3 | −172.9 (7) |
O2—C1—C2—C3 | 23 (1) | C2—C3—C4—N1 | 0 (1) |
O1—C1—C2—C3 | −157.1 (8) | C4—N1—C5—C6 | −1 (1) |
O2—C1—C2—C6 | −157.1 (9) | Ag1ii—N1—C5—C6 | 172.3 (7) |
O1—C1—C2—C6 | 23.1 (12) | N1—C5—C6—C2 | 1 (1) |
C6—C2—C3—C4 | −0.3 (12) | C3—C2—C6—C5 | 0 (1) |
C1—C2—C3—C4 | 179.8 (8) | C1—C2—C6—C5 | 179.6 (8) |
Symmetry codes: (i) x, y+1, z; (ii) x, y−1, z. |