catena-Poly­[silver(I)-μ-isonicotinato-κ²O:N]

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)°].

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.012 Å
• R factor = 0.058
• wR factor = 0.155
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT128_ALERT_4_C Non-standard setting of Space group P21/c   ....    P21/a
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.90
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         12

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

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.

catena-Poly[silver(I)-µ-isonicotinato-κ²O:N]

Crystal data

[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) Å^3	0.40 × 0.20 × 0.18 mm
Z = 4

Data collection

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

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)] = 0.058	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.155	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0795P)^2] where P = (Fo^2 + 2Fc^2)/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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Ag1—N1^i	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)
N1^i—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—Ag1^ii	122.0 (6)	C4—C3—H3	120.2
C5—N1—Ag1^ii	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)	Ag1^ii—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)	Ag1^ii—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.