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Acta Crystallogr Sect E Struct Rep Online. 2010 May 1; 66(Pt 5): m514.
Published online 2010 April 10. doi:  10.1107/S1600536810012596
PMCID: PMC2979118

catena-Poly[[silver(I)-[μ-4-(2-pyrid­yl)­pyrimidine-2-sulfonato]] monohydrate]

Abstract

In the title compound, {[Ag(C9H6N3O3S)]·H2O}n, the AgI atom is coordinated by three N atoms and two sulfonate O atoms from two different 4-(2-pyrid­yl)pyrimidine-2-sulfonate ligands. The ligand bridges two AgI atoms, forming a polymeric zigzag chain propagating parallel to [001]. The uncoordinated water mol­ecule is involved in hydrogen bonds with sulfonate O atoms.

Related literature

For our previous work with the 4-(2-pyrid­yl)pyrimidine-2-sulfonate ligand, see: Zhu et al. (2007 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-66-0m514-scheme1.jpg

Experimental

Crystal data

  • [Ag(C9H6N3O3S)]·H2O
  • M r = 362.12
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-66-0m514-efi1.jpg
  • a = 6.9020 (3) Å
  • b = 13.6228 (6) Å
  • c = 12.1337 (5) Å
  • β = 99.975 (2)°
  • V = 1123.62 (8) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 1.99 mm−1
  • T = 298 K
  • 0.18 × 0.15 × 0.12 mm

Data collection

  • Bruker APEXII CCD diffractometer
  • Absorption correction: multi-scan (SADABS; Bruker, 2001 [triangle]) T min = 0.706, T max = 0.788
  • 6630 measured reflections
  • 2533 independent reflections
  • 2160 reflections with I > 2σ(I)
  • R int = 0.015

Refinement

  • R[F 2 > 2σ(F 2)] = 0.024
  • wR(F 2) = 0.071
  • S = 1.02
  • 2533 reflections
  • 163 parameters
  • H-atom parameters constrained
  • Δρmax = 0.51 e Å−3
  • Δρmin = −0.53 e Å−3

Data collection: APEX2 (Bruker, 2007 [triangle]); cell refinement: SAINT-Plus (Bruker, 2007 [triangle]); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: SHELXTL (Sheldrick, 2008 [triangle]); software used to prepare material for publication: SHELXTL.

Table 1
Selected bond lengths (Å)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810012596/hy2295sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810012596/hy2295Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

The author acknowledges financial support from the Young Teachers’ Starting Fund of Southeast University.

supplementary crystallographic information

Comment

In our previous work, we have reported several divalent transition metal coordination compounds with 4-(2-pyridyl)pyrimidine-2-sulfonate (L) ligand (Zhu et al., 2007). Herein, we present a new silver(I) coordination polymer with L.

The title compound has a polymeric zigzag chain structure, where the AgI atom is penta-coordinated by three N atoms and two sulfonate O atoms from two L ligands (Fig. 1). The Ag—N bond lengths vary between 2.279 (2) and 2.393 (2) Å, and the Ag—O distances are in the range of 2.668 (2) and 2.693 (2)Å (Table 1). The uncoordinated water molecule is involved in hydrogen bonds with sulfonate O atoms (Table 2).

Experimental

A colorless solution of AgNO3 (0.017 g, 0.1 mmol) in CH3CN (5 ml) was carefully layered onto a solution of 4-(2-pyridyl)pyrimidine-2-sulfonic acid (0.026 g, 1 mmol) in H2O (5 ml). Diffusion between the two phases over a period of 5 d produced light-yellow crystals (yield: 0.026 g, 72% based on silver nitrate).

Refinement

H atoms bounded to C atoms were positioned geometrically and allowed to ride on their parent atoms, with C—H =0.93 Å and with Uiso(H) = 1.2Ueq(C). The positions of the water H atoms were found from a difference Fourier map and refined as riding with O—H = 0.85 Å and Uiso(H) = 1.2Ueq(O).

Figures

Fig. 1.
The coordination environment around AgI in the title complex. Displacement ellipsoids are drawn at the 30% probability level. The Ag···O bonds are shown as dashed lines. [Symmetry code: (i) x, 1/2-y, 1/2+z.]

Crystal data

[Ag(C9H6N3O3S)]·H2OF(000) = 712
Mr = 362.12Dx = 2.147 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2533 reflections
a = 6.9020 (3) Åθ = 2.3–27.5°
b = 13.6228 (6) ŵ = 1.99 mm1
c = 12.1337 (5) ÅT = 298 K
β = 99.975 (2)°Block, colorless
V = 1123.62 (8) Å30.18 × 0.15 × 0.12 mm
Z = 4

Data collection

Bruker APEXII CCD diffractometer2533 independent reflections
Radiation source: fine-focus sealed tube2160 reflections with I > 2σ(I)
graphiteRint = 0.015
[var phi] and ω scansθmax = 27.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)h = −8→8
Tmin = 0.706, Tmax = 0.788k = −17→15
6630 measured reflectionsl = −15→13

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.071H-atom parameters constrained
S = 1.02w = 1/[σ2(Fo2) + (0.0401P)2 + 0.5886P] where P = (Fo2 + 2Fc2)/3
2533 reflections(Δ/σ)max < 0.001
163 parametersΔρmax = 0.51 e Å3
0 restraintsΔρmin = −0.53 e Å3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/Ueq
Ag10.81252 (4)0.174975 (15)0.078449 (17)0.04992 (10)
N20.7873 (3)0.14417 (14)−0.11767 (17)0.0335 (4)
N30.7593 (3)0.00808 (15)0.04023 (18)0.0389 (4)
C30.7075 (4)0.03190 (19)−0.2672 (2)0.0420 (6)
H3A0.6753−0.0311−0.29360.050*
C40.7418 (3)0.05178 (16)−0.1536 (2)0.0333 (5)
C60.6871 (4)−0.1210 (2)−0.0934 (3)0.0480 (6)
H6A0.6683−0.1416−0.16750.058*
C90.7459 (4)−0.0571 (2)0.1213 (3)0.0477 (6)
H9A0.7662−0.03550.19500.057*
C80.7034 (4)−0.1546 (2)0.1002 (3)0.0527 (7)
H8A0.6952−0.19770.15860.063*
C70.6733 (4)−0.1873 (2)−0.0083 (3)0.0544 (8)
H7A0.6440−0.2529−0.02460.065*
C50.7293 (3)−0.02331 (18)−0.0662 (2)0.0359 (5)
S10.85817 (10)0.33521 (4)−0.14563 (5)0.04032 (15)
N10.7693 (3)0.19927 (16)−0.30431 (18)0.0410 (5)
C10.7996 (3)0.21175 (17)−0.1937 (2)0.0338 (5)
O20.6717 (4)0.38366 (17)−0.1628 (2)0.0786 (8)
C20.7221 (4)0.1074 (2)−0.3396 (2)0.0463 (6)
H2B0.69860.0947−0.41600.056*
O10.9932 (4)0.36957 (18)−0.21511 (19)0.0694 (7)
O30.9460 (3)0.32665 (13)−0.02960 (17)0.0521 (5)
O41.2896 (6)0.4143 (3)0.0834 (5)0.189 (3)
H21.17970.39200.05040.226*
H11.31160.47220.10860.226*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Ag10.07851 (18)0.03703 (13)0.03468 (13)0.00054 (9)0.01113 (10)−0.00254 (7)
N20.0349 (10)0.0297 (9)0.0368 (11)−0.0010 (8)0.0082 (8)−0.0028 (8)
N30.0411 (11)0.0335 (10)0.0430 (11)0.0032 (9)0.0096 (9)0.0039 (9)
C30.0486 (14)0.0329 (12)0.0455 (14)−0.0056 (11)0.0107 (11)−0.0092 (10)
C40.0272 (11)0.0300 (11)0.0432 (13)0.0012 (8)0.0076 (9)−0.0016 (9)
C60.0498 (15)0.0319 (13)0.0616 (18)−0.0013 (11)0.0077 (13)−0.0046 (11)
C90.0497 (15)0.0428 (14)0.0526 (16)0.0047 (12)0.0144 (12)0.0088 (12)
C80.0436 (15)0.0419 (14)0.074 (2)0.0054 (11)0.0144 (14)0.0200 (14)
C70.0494 (16)0.0296 (13)0.083 (2)0.0000 (11)0.0094 (15)0.0069 (13)
C50.0283 (11)0.0305 (11)0.0496 (14)0.0021 (9)0.0091 (10)0.0000 (10)
S10.0537 (4)0.0295 (3)0.0366 (3)−0.0036 (3)0.0045 (3)−0.0018 (2)
N10.0530 (13)0.0370 (10)0.0342 (11)−0.0035 (9)0.0110 (9)−0.0035 (8)
C10.0352 (11)0.0318 (11)0.0354 (12)−0.0005 (9)0.0089 (9)−0.0030 (9)
O20.0733 (15)0.0478 (13)0.105 (2)0.0202 (11)−0.0121 (14)−0.0218 (13)
C20.0590 (16)0.0432 (14)0.0368 (13)−0.0060 (12)0.0087 (11)−0.0094 (11)
O10.0992 (17)0.0608 (14)0.0516 (12)−0.0412 (13)0.0224 (12)−0.0040 (10)
O30.0732 (13)0.0410 (11)0.0394 (11)−0.0113 (9)0.0021 (9)−0.0044 (8)
O40.113 (3)0.114 (3)0.304 (7)0.030 (2)−0.063 (4)−0.126 (4)

Geometric parameters (Å, °)

Ag1—N1i2.279 (2)C9—C81.374 (4)
Ag1—N22.393 (2)C9—H9A0.9300
Ag1—N32.337 (2)C8—C71.370 (5)
Ag1—O1i2.668 (2)C8—H8A0.9300
Ag1—O32.693 (2)C7—H7A0.9300
N2—C11.317 (3)S1—O21.429 (2)
N2—C41.351 (3)S1—O31.438 (2)
N3—C91.340 (3)S1—O11.439 (2)
N3—C51.342 (3)S1—C11.803 (2)
C3—C21.368 (4)N1—C11.333 (3)
C3—C41.384 (3)N1—C21.344 (3)
C3—H3A0.9300N1—Ag1ii2.279 (2)
C4—C51.487 (3)C2—H2B0.9300
C6—C71.388 (4)O4—H20.8500
C6—C51.389 (4)O4—H10.8500
C6—H6A0.9300
N1i—Ag1—N3145.30 (7)C8—C9—H9A118.5
N1i—Ag1—N2139.26 (7)C7—C8—C9119.0 (3)
N3—Ag1—N269.52 (7)C7—C8—H8A120.5
O1i—Ag1—N2146.68 (7)C9—C8—H8A120.5
O1i—Ag1—N389.82 (7)C8—C7—C6119.0 (3)
O1i—Ag1—N1i71.05 (8)C8—C7—H7A120.5
O3—Ag1—N1i79.63 (7)C6—C7—H7A120.5
O3—Ag1—N267.83 (7)N3—C5—C6121.6 (2)
O3—Ag1—N3134.83 (6)N3—C5—C4116.7 (2)
C1—N2—C4117.7 (2)C6—C5—C4121.7 (2)
C1—N2—Ag1124.89 (16)O2—S1—O3113.36 (16)
C4—N2—Ag1117.21 (15)O2—S1—O1115.00 (18)
C9—N3—C5118.4 (2)O3—S1—O1113.20 (14)
C9—N3—Ag1121.87 (19)O2—S1—C1103.76 (13)
C5—N3—Ag1119.59 (16)O3—S1—C1105.92 (11)
C2—C3—C4118.3 (2)O1—S1—C1104.21 (12)
C2—C3—H3A120.9C1—N1—C2115.2 (2)
C4—C3—H3A120.9C1—N1—Ag1ii121.18 (17)
N2—C4—C3119.6 (2)C2—N1—Ag1ii123.49 (17)
N2—C4—C5116.7 (2)N2—C1—N1126.8 (2)
C3—C4—C5123.7 (2)N2—C1—S1117.60 (18)
C7—C6—C5119.0 (3)N1—C1—S1115.62 (18)
C7—C6—H6A120.5N1—C2—C3122.4 (2)
C5—C6—H6A120.5N1—C2—H2B118.8
N3—C9—C8122.9 (3)C3—C2—H2B118.8
N3—C9—H9A118.5H2—O4—H1126.2

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

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
O4—H2···O30.851.952.793 (4)173
O4—H1···O2iii0.852.072.913 (4)173

Symmetry codes: (iii) −x+2, −y+1, −z.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: HY2295).

References

  • Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
  • Bruker (2007). APEX2 and SAINT-Plus Bruker AXS Inc., Madison, Wisconsin, USA.
  • Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [PubMed]
  • Zhu, H.-B., Dong, H.-Z., Huang, W. & Gou, S.-H. (2007). J. Mol. Struct.831, 55–60.

Articles from Acta Crystallographica Section E: Structure Reports Online are provided here courtesy of International Union of Crystallography