A one-dimensional cadmium(II) complex supported by a sulfur-nitro-gen mixed-donor ligand.

In the title compound, catena-poly[cadmium(II)-bis-(μ-5-am-ino-1,3,4-thia-diazole-2-thiol-ato)-κ(2)N(3):S(2);κ(2)S(2):N(3)], [Cd(C(2)H(2)N(3)S(2))(2)](n), the Cd(II) ion is coordinated by two N atoms of the 1,3,4-thia-diazole rings from two ligands and two S atoms of sulfhydryl from two other ligands in a slightly distorted tetra-hedral geometry. The ligands bridge Cd(II) ions, forming one-dimensional chains along [001], which are connected by N-H⋯N and N-H⋯S hydrogen bonds into a three-dimensional network.

Related literature

For self-assembled coordination polymeric complexes with versatile structure features, see: Mulfort & Hupp(2007 ▶); Liu et al. (2003 ▶); Bauer et al. (2007 ▶). For the effect of hydrogen bonding in stabilizing and regulating the supra­molecular construction, see: Dalrymple & Shimidzu (2007 ▶); Dong et al. (2006 ▶); Wang et al. (2005 ▶). For similar stuctures and bond lengths, see: Tzeng, Lee et al. (2004 ▶); Tzeng et al. (1999 ▶); Tzeng, Huang et al. (2004 ▶).

Experimental

Crystal data

[Cd(C2H2N3S2)2]

M = 376.77

Monoclinic,

a = 12.6419 (11) Å

b = 10.8341 (10) Å

c = 7.7241 (7) Å

β = 92.795 (1)°

V = 1056.66 (16) Å3

Z = 4

Mo Kα radiation

μ = 2.83 mm−1

T = 293 K

0.24 × 0.24 × 0.20 mm

Data collection

Bruker SMART CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS ; Bruker, 1998 ▶) T min = 0.550, T max = 0.602 (expected range = 0.519–0.568)

3155 measured reflections

1232 independent reflections

1198 reflections with I > 2σ(I)

R int = 0.015

Refinement

R[F 2 > 2σ(F 2)] = 0.015

wR(F 2) = 0.043

S = 1.01

1232 reflections

70 parameters

H-atom parameters constrained

Δρmax = 0.39 e Å−3

Δρmin = −0.49 e Å−3

Data collection: SMART (Bruker, 1998 ▶); cell refinement: SAINT (Bruker, 1998 ▶); data reduction: SAINT; 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.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053680902371X/pk2170sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053680902371X/pk2170Isup2.hkl

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

[Cd(C2H2N3S2)2]	F(000) = 728
Mr = 376.77	Dx = 2.368 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2746 reflections
a = 12.6419 (11) Å	θ = 2.5–27.9°
b = 10.8341 (10) Å	µ = 2.83 mm−1
c = 7.7241 (7) Å	T = 293 K
β = 92.795 (1)°	Block, colorless
V = 1056.66 (16) Å3	0.24 × 0.24 × 0.20 mm
Z = 4

Bruker SMART CCD area-detector diffractometer	1232 independent reflections
Radiation source: fine-focus sealed tube	1198 reflections with I > 2σ(I)
graphite	Rint = 0.015
φ and ω scans	θmax = 27.9°, θmin = 2.5°
Absorption correction: multi-scan (SADABS ; Bruker, 1998)	h = −11→16
Tmin = 0.550, Tmax = 0.602	k = −14→14
3155 measured reflections	l = −10→10

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.015	H-atom parameters constrained
wR(F2) = 0.043	w = 1/[σ2(Fo2) + (0.0274P)2 + 0.7843P] where P = (Fo2 + 2Fc2)/3
S = 1.01	(Δ/σ)max = 0.001
1232 reflections	Δρmax = 0.39 e Å−3
70 parameters	Δρmin = −0.49 e Å−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0116 (5)

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.582614 (14)	0.2500	0.02585 (9)
C1	0.62301 (13)	0.34405 (15)	0.0808 (2)	0.0238 (3)
C2	0.61171 (13)	0.12413 (16)	0.1243 (2)	0.0267 (3)
N1	0.56499 (11)	0.28638 (13)	−0.03734 (18)	0.0262 (3)
N2	0.55650 (12)	0.16022 (13)	−0.01418 (19)	0.0289 (3)
N3	0.61723 (13)	0.00640 (15)	0.1767 (2)	0.0384 (4)
H3A	0.5834	−0.0499	0.1182	0.046*
H3B	0.6546	−0.0129	0.2687	0.046*
S1	0.64750 (3)	0.50104 (4)	0.07269 (5)	0.02700 (11)
S2	0.67601 (4)	0.24382 (4)	0.23801 (6)	0.03215 (12)

	U11	U22	U33	U12	U13	U23
Cd1	0.03358 (12)	0.02365 (12)	0.02017 (11)	0.000	−0.00030 (7)	0.000
C1	0.0249 (7)	0.0262 (8)	0.0202 (7)	0.0030 (6)	−0.0006 (5)	0.0004 (6)
C2	0.0242 (7)	0.0278 (8)	0.0282 (8)	0.0013 (6)	0.0016 (6)	0.0024 (6)
N1	0.0326 (7)	0.0236 (7)	0.0219 (6)	−0.0002 (5)	−0.0033 (5)	−0.0001 (5)
N2	0.0349 (7)	0.0234 (7)	0.0281 (7)	0.0002 (6)	−0.0027 (6)	0.0004 (5)
N3	0.0346 (8)	0.0297 (8)	0.0500 (10)	−0.0012 (6)	−0.0079 (7)	0.0144 (7)
S1	0.0292 (2)	0.0257 (2)	0.0261 (2)	−0.00241 (15)	0.00115 (15)	−0.00137 (15)
S2	0.0341 (2)	0.0325 (2)	0.0287 (2)	−0.00058 (17)	−0.01070 (17)	0.00401 (16)

Cd1—N1i	2.2927 (14)	C2—N2	1.308 (2)
Cd1—N1ii	2.2927 (14)	C2—N3	1.339 (2)
Cd1—S1	2.5264 (4)	C2—S2	1.7446 (18)
Cd1—S1iii	2.5264 (4)	N1—N2	1.383 (2)
C1—N1	1.302 (2)	N1—Cd1ii	2.2927 (14)
C1—S1	1.7304 (17)	N3—H3A	0.8600
C1—S2	1.7390 (16)	N3—H3B	0.8600
N1i—Cd1—N1ii	103.50 (7)	N3—C2—S2	122.69 (13)
N1i—Cd1—S1	110.90 (4)	C1—N1—N2	115.35 (13)
N1ii—Cd1—S1	94.38 (4)	C1—N1—Cd1ii	112.01 (11)
N1i—Cd1—S1iii	94.38 (4)	N2—N1—Cd1ii	132.61 (10)
N1ii—Cd1—S1iii	110.90 (4)	C2—N2—N1	111.06 (15)
S1—Cd1—S1iii	139.05 (2)	C2—N3—H3A	120.0
N1—C1—S1	122.83 (12)	C2—N3—H3B	120.0
N1—C1—S2	111.98 (12)	H3A—N3—H3B	120.0
S1—C1—S2	125.13 (9)	C1—S1—Cd1	100.73 (6)
N2—C2—N3	123.33 (17)	C1—S2—C2	87.62 (8)
N2—C2—S2	113.98 (13)
S1—C1—N1—N2	177.84 (12)	S2—C1—S1—Cd1	−90.15 (11)
S2—C1—N1—N2	0.51 (19)	N1i—Cd1—S1—C1	128.77 (6)
S1—C1—N1—Cd1ii	−0.59 (17)	N1ii—Cd1—S1—C1	−124.98 (6)
S2—C1—N1—Cd1ii	−177.93 (7)	S1iii—Cd1—S1—C1	4.38 (5)
N3—C2—N2—N1	−179.98 (16)	N1—C1—S2—C2	0.11 (13)
S2—C2—N2—N1	1.14 (19)	S1—C1—S2—C2	−177.15 (12)
C1—N1—N2—C2	−1.1 (2)	N2—C2—S2—C1	−0.74 (14)
Cd1ii—N1—N2—C2	176.95 (12)	N3—C2—S2—C1	−179.63 (16)
N1—C1—S1—Cd1	92.87 (14)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···N2iv	0.86	2.25	3.064 (2)	158
N3—H3B···N2v	0.86	2.66	3.119 (2)	114
N3—H3B···S1vi	0.86	2.74	3.4694 (17)	144

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯N2i	0.86	2.25	3.064 (2)	158
N3—H3B⋯N2ii	0.86	2.66	3.119 (2)	114
N3—H3B⋯S1iii	0.86	2.74	3.4694 (17)	144

Symmetry codes: (i) ; (ii) ; (iii) .