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

Zhu, H.-B.

doi:10.1107/S1600536810012596

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 5| May 2010| Page m514

https://doi.org/10.1107/S1600536810012596

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

Hai-Bin Zhu ^a ^*

^aSchool of Chemistry and Chemical Engineering, Southeast University, Nanjing, People's Republic of China
^*Correspondence e-mail: zhuhaibin@seu.edu.cn

(Received 22 March 2010; accepted 4 April 2010; online 10 April 2010)

In the title compound, {[Ag(C₉H₆N₃O₃S)]·H₂O}_n, the Ag^I 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 Ag^I 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 ).

Experimental

Crystal data

[Ag(C₉H₆N₃O₃S)]·H₂O
M_r = 362.12
Monoclinic, P 2₁ /c
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 ) 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[F² > 2σ(F²)] = 0.024
wR(F²) = 0.071
S = 1.02
2533 reflections
163 parameters
H-atom parameters constrained
Δρ_max = 0.51 e Å⁻³
Δρ_min = −0.53 e Å⁻³

Table 1
Selected bond lengths (Å)

Ag1—N1ⁱ	2.279 (2)
Ag1—N2	2.393 (2)
Ag1—N3	2.337 (2)
Ag1—O1ⁱ	2.668 (2)
Ag1—O3	2.693 (2)
Symmetry code: (i) $[x, -y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ .

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4—H2⋯O3	0.85	1.95	2.793 (4)	173
O4—H1⋯O2ⁱⁱ	0.85	2.07	2.913 (4)	173
Symmetry code: (ii) -x+2, -y+1, -z.

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

Supporting information

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

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810012596/hy2295Isup2.hkl

checkCIF report

Comment top

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 Ag^I 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).

Related literature top

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

Experimental top

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).

Structure description top

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

Computing details top

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

Figures top

Fig. 1. The coordination environment around Ag^I 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.]

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

Crystal data top

[Ag(C₉H₆N₃O₃S)]·H₂O	F(000) = 712
M_r = 362.12	D_x = 2.147 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2533 reflections
a = 6.9020 (3) Å	θ = 2.3–27.5°
b = 13.6228 (6) Å	µ = 1.99 mm⁻¹
c = 12.1337 (5) Å	T = 298 K
β = 99.975 (2)°	Block, colorless
V = 1123.62 (8) Å³	0.18 × 0.15 × 0.12 mm
Z = 4

Data collection top

Bruker APEXII CCD diffractometer	2533 independent reflections
Radiation source: fine-focus sealed tube	2160 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.015
φ and ω scans	θ_max = 27.5°, θ_min = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −8→8
T_min = 0.706, T_max = 0.788	k = −17→15
6630 measured reflections	l = −15→13

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)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.071	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0401P)² + 0.5886P] where P = (F_o² + 2F_c²)/3
2533 reflections	(Δ/σ)_max < 0.001
163 parameters	Δρ_max = 0.51 e Å⁻³
0 restraints	Δρ_min = −0.53 e Å⁻³

Crystal data top

[Ag(C₉H₆N₃O₃S)]·H₂O	V = 1123.62 (8) Å³
M_r = 362.12	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 6.9020 (3) Å	µ = 1.99 mm⁻¹
b = 13.6228 (6) Å	T = 298 K
c = 12.1337 (5) Å	0.18 × 0.15 × 0.12 mm
β = 99.975 (2)°

Data collection top

Bruker APEXII CCD diffractometer	2533 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2001)	2160 reflections with I > 2σ(I)
T_min = 0.706, T_max = 0.788	R_int = 0.015
6630 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.024	0 restraints
wR(F²) = 0.071	H-atom parameters constrained
S = 1.02	Δρ_max = 0.51 e Å⁻³
2533 reflections	Δρ_min = −0.53 e Å⁻³
163 parameters

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

	x	y	z	U_iso*/U_eq
Ag1	0.81252 (4)	0.174975 (15)	0.078449 (17)	0.04992 (10)
N2	0.7873 (3)	0.14417 (14)	−0.11767 (17)	0.0335 (4)
N3	0.7593 (3)	0.00808 (15)	0.04023 (18)	0.0389 (4)
C3	0.7075 (4)	0.03190 (19)	−0.2672 (2)	0.0420 (6)
H3A	0.6753	−0.0311	−0.2936	0.050*
C4	0.7418 (3)	0.05178 (16)	−0.1536 (2)	0.0333 (5)
C6	0.6871 (4)	−0.1210 (2)	−0.0934 (3)	0.0480 (6)
H6A	0.6683	−0.1416	−0.1675	0.058*
C9	0.7459 (4)	−0.0571 (2)	0.1213 (3)	0.0477 (6)
H9A	0.7662	−0.0355	0.1950	0.057*
C8	0.7034 (4)	−0.1546 (2)	0.1002 (3)	0.0527 (7)
H8A	0.6952	−0.1977	0.1586	0.063*
C7	0.6733 (4)	−0.1873 (2)	−0.0083 (3)	0.0544 (8)
H7A	0.6440	−0.2529	−0.0246	0.065*
C5	0.7293 (3)	−0.02331 (18)	−0.0662 (2)	0.0359 (5)
S1	0.85817 (10)	0.33521 (4)	−0.14563 (5)	0.04032 (15)
N1	0.7693 (3)	0.19927 (16)	−0.30431 (18)	0.0410 (5)
C1	0.7996 (3)	0.21175 (17)	−0.1937 (2)	0.0338 (5)
O2	0.6717 (4)	0.38366 (17)	−0.1628 (2)	0.0786 (8)
C2	0.7221 (4)	0.1074 (2)	−0.3396 (2)	0.0463 (6)
H2B	0.6986	0.0947	−0.4160	0.056*
O1	0.9932 (4)	0.36957 (18)	−0.21511 (19)	0.0694 (7)
O3	0.9460 (3)	0.32665 (13)	−0.02960 (17)	0.0521 (5)
O4	1.2896 (6)	0.4143 (3)	0.0834 (5)	0.189 (3)
H2	1.1797	0.3920	0.0504	0.226*
H1	1.3116	0.4722	0.1086	0.226*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ag1	0.07851 (18)	0.03703 (13)	0.03468 (13)	0.00054 (9)	0.01113 (10)	−0.00254 (7)
N2	0.0349 (10)	0.0297 (9)	0.0368 (11)	−0.0010 (8)	0.0082 (8)	−0.0028 (8)
N3	0.0411 (11)	0.0335 (10)	0.0430 (11)	0.0032 (9)	0.0096 (9)	0.0039 (9)
C3	0.0486 (14)	0.0329 (12)	0.0455 (14)	−0.0056 (11)	0.0107 (11)	−0.0092 (10)
C4	0.0272 (11)	0.0300 (11)	0.0432 (13)	0.0012 (8)	0.0076 (9)	−0.0016 (9)
C6	0.0498 (15)	0.0319 (13)	0.0616 (18)	−0.0013 (11)	0.0077 (13)	−0.0046 (11)
C9	0.0497 (15)	0.0428 (14)	0.0526 (16)	0.0047 (12)	0.0144 (12)	0.0088 (12)
C8	0.0436 (15)	0.0419 (14)	0.074 (2)	0.0054 (11)	0.0144 (14)	0.0200 (14)
C7	0.0494 (16)	0.0296 (13)	0.083 (2)	0.0000 (11)	0.0094 (15)	0.0069 (13)
C5	0.0283 (11)	0.0305 (11)	0.0496 (14)	0.0021 (9)	0.0091 (10)	0.0000 (10)
S1	0.0537 (4)	0.0295 (3)	0.0366 (3)	−0.0036 (3)	0.0045 (3)	−0.0018 (2)
N1	0.0530 (13)	0.0370 (10)	0.0342 (11)	−0.0035 (9)	0.0110 (9)	−0.0035 (8)
C1	0.0352 (11)	0.0318 (11)	0.0354 (12)	−0.0005 (9)	0.0089 (9)	−0.0030 (9)
O2	0.0733 (15)	0.0478 (13)	0.105 (2)	0.0202 (11)	−0.0121 (14)	−0.0218 (13)
C2	0.0590 (16)	0.0432 (14)	0.0368 (13)	−0.0060 (12)	0.0087 (11)	−0.0094 (11)
O1	0.0992 (17)	0.0608 (14)	0.0516 (12)	−0.0412 (13)	0.0224 (12)	−0.0040 (10)
O3	0.0732 (13)	0.0410 (11)	0.0394 (11)	−0.0113 (9)	0.0021 (9)	−0.0044 (8)
O4	0.113 (3)	0.114 (3)	0.304 (7)	0.030 (2)	−0.063 (4)	−0.126 (4)

Geometric parameters (Å, º) top

Ag1—N1ⁱ	2.279 (2)	C9—C8	1.374 (4)
Ag1—N2	2.393 (2)	C9—H9A	0.9300
Ag1—N3	2.337 (2)	C8—C7	1.370 (5)
Ag1—O1ⁱ	2.668 (2)	C8—H8A	0.9300
Ag1—O3	2.693 (2)	C7—H7A	0.9300
N2—C1	1.317 (3)	S1—O2	1.429 (2)
N2—C4	1.351 (3)	S1—O3	1.438 (2)
N3—C9	1.340 (3)	S1—O1	1.439 (2)
N3—C5	1.342 (3)	S1—C1	1.803 (2)
C3—C2	1.368 (4)	N1—C1	1.333 (3)
C3—C4	1.384 (3)	N1—C2	1.344 (3)
C3—H3A	0.9300	N1—Ag1ⁱⁱ	2.279 (2)
C4—C5	1.487 (3)	C2—H2B	0.9300
C6—C7	1.388 (4)	O4—H2	0.8500
C6—C5	1.389 (4)	O4—H1	0.8500
C6—H6A	0.9300

N1ⁱ—Ag1—N3	145.30 (7)	C8—C9—H9A	118.5
N1ⁱ—Ag1—N2	139.26 (7)	C7—C8—C9	119.0 (3)
N3—Ag1—N2	69.52 (7)	C7—C8—H8A	120.5
O1ⁱ—Ag1—N2	146.68 (7)	C9—C8—H8A	120.5
O1ⁱ—Ag1—N3	89.82 (7)	C8—C7—C6	119.0 (3)
O1ⁱ—Ag1—N1ⁱ	71.05 (8)	C8—C7—H7A	120.5
O3—Ag1—N1ⁱ	79.63 (7)	C6—C7—H7A	120.5
O3—Ag1—N2	67.83 (7)	N3—C5—C6	121.6 (2)
O3—Ag1—N3	134.83 (6)	N3—C5—C4	116.7 (2)
C1—N2—C4	117.7 (2)	C6—C5—C4	121.7 (2)
C1—N2—Ag1	124.89 (16)	O2—S1—O3	113.36 (16)
C4—N2—Ag1	117.21 (15)	O2—S1—O1	115.00 (18)
C9—N3—C5	118.4 (2)	O3—S1—O1	113.20 (14)
C9—N3—Ag1	121.87 (19)	O2—S1—C1	103.76 (13)
C5—N3—Ag1	119.59 (16)	O3—S1—C1	105.92 (11)
C2—C3—C4	118.3 (2)	O1—S1—C1	104.21 (12)
C2—C3—H3A	120.9	C1—N1—C2	115.2 (2)
C4—C3—H3A	120.9	C1—N1—Ag1ⁱⁱ	121.18 (17)
N2—C4—C3	119.6 (2)	C2—N1—Ag1ⁱⁱ	123.49 (17)
N2—C4—C5	116.7 (2)	N2—C1—N1	126.8 (2)
C3—C4—C5	123.7 (2)	N2—C1—S1	117.60 (18)
C7—C6—C5	119.0 (3)	N1—C1—S1	115.62 (18)
C7—C6—H6A	120.5	N1—C2—C3	122.4 (2)
C5—C6—H6A	120.5	N1—C2—H2B	118.8
N3—C9—C8	122.9 (3)	C3—C2—H2B	118.8
N3—C9—H9A	118.5	H2—O4—H1	126.2

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O4—H2···O3	0.85	1.95	2.793 (4)	173
O4—H1···O2ⁱⁱⁱ	0.85	2.07	2.913 (4)	173

Symmetry code: (iii) −x+2, −y+1, −z.

Experimental details

Crystal data
Chemical formula	[Ag(C₉H₆N₃O₃S)]·H₂O
M_r	362.12
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	298
a, b, c (Å)	6.9020 (3), 13.6228 (6), 12.1337 (5)
β (°)	99.975 (2)
V (Å³)	1123.62 (8)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	1.99
Crystal size (mm)	0.18 × 0.15 × 0.12

Data collection
Diffractometer	Bruker APEXII CCD
Absorption correction	Multi-scan (SADABS; Bruker, 2001)
T_min, T_max	0.706, 0.788
No. of measured, independent and observed [I > 2σ(I)] reflections	6630, 2533, 2160
R_int	0.015
(sin θ/λ)_max (Å⁻¹)	0.651

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.024, 0.071, 1.02
No. of reflections	2533
No. of parameters	163
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.51, −0.53

Computer programs: APEX2 (Bruker, 2007), SAINT-Plus (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top

Ag1—N1ⁱ	2.279 (2)	Ag1—O1ⁱ	2.668 (2)
Ag1—N2	2.393 (2)	Ag1—O3	2.693 (2)
Ag1—N3	2.337 (2)

Symmetry code: (i) x, −y+1/2, z+1/2.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O4—H2···O3	0.85	1.95	2.793 (4)	173
O4—H1···O2ⁱⁱ	0.85	2.07	2.913 (4)	173

Symmetry code: (ii) −x+2, −y+1, −z.

Acknowledgements

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

References

Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Bruker (2007). APEX2 and SAINT-Plus. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Zhu, H.-B., Dong, H.-Z., Huang, W. & Gou, S.-H. (2007). J. Mol. Struct. 831, 55–60. Web of Science CSD CrossRef CAS Google Scholar