Bis(2-amino-4-methyl-1,3-thia-zole-κN)dichloridocadmium(II).

In the title compound, [CdCl(2)(C(4)H(6)N(2)S)(2)], the Cd(II) atom is coordinated by two chlorido ligands and two N atoms of the 2-amino-5-methyl-1,3-thia-zole (amtz) ligands in a slightly distorted tetra-hedral coordination geometry. Intra- and inter-molecular N-H⋯Cl hydrogen bonding stabilizes the crystal structure. A weak S⋯Cl inter-action [3.533 (2) Å] is observed between neighboring mol-ecules.

Related literature

For general background, see: Bolos et al. (1999 ▶); Miodragović et al. (2006 ▶); Cini et al. (2007 ▶); Dea et al. (2008 ▶); Shen et al. (2008 ▶). For a related structure, see: Cai et al. (2008 ▶).

Experimental

Crystal data

[CdCl2(C4H6N2S)2]

M = 411.67

Monoclinic,

a = 8.7100 (17) Å

b = 13.190 (3) Å

c = 12.740 (3) Å

β = 95.19 (3)°

V = 1457.6 (6) Å3

Z = 4

Mo Kα radiation

μ = 2.13 mm−1

T = 293 (2) K

0.40 × 0.25 × 0.23 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.442, T max = 0.612

7630 measured reflections

2595 independent reflections

2113 reflections with I > 2σ(I)

R int = 0.027

Refinement

R[F 2 > 2σ(F 2)] = 0.027

wR(F 2) = 0.064

S = 0.98

2595 reflections

156 parameters

H-atom parameters constrained

Δρmax = 0.41 e Å−3

Δρmin = −0.39 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808027864/xu2449sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808027864/xu2449Isup2.hkl

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

[CdCl2(C4H6N2S)2]	F(000) = 808
Mr = 411.67	Dx = 1.885 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2595 reflections
a = 8.7100 (17) Å	θ = 2.2–25.1°
b = 13.190 (3) Å	µ = 2.14 mm−1
c = 12.740 (3) Å	T = 293 K
β = 95.19 (3)°	Block, brown-yellow
V = 1457.6 (6) Å3	0.40 × 0.25 × 0.23 mm
Z = 4

Bruker APEXII CCD area-detector diffractometer	2595 independent reflections
Radiation source: fine-focus sealed tube	2113 reflections with I > 2σ(I)
graphite	Rint = 0.027
φ and ω scans	θmax = 25.1°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −10→10
Tmin = 0.442, Tmax = 0.612	k = −15→15
7630 measured reflections	l = −15→8

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)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.064	H-atom parameters constrained
S = 0.98	w = 1/[σ2(Fo2) + (0.0309P)2 + 0.4982P] where P = (Fo2 + 2Fc2)/3
2595 reflections	(Δ/σ)max < 0.001
156 parameters	Δρmax = 0.42 e Å−3
0 restraints	Δρmin = −0.39 e Å−3

Experimental. IR (KBr, cm-1): 3431s, 3861s, 3305s, 3205ms, 3133w, 3100w, 2978w, 2947w, 2913w, 2713w, 2346w, 1621vs, 1561m, 1506s, 1438ms, 1380ms, 1357s, 1147m, 1112s, 1033m, 843w, 738m, 703m, 637m, 606m, 478m.

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 > σ(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	0.79522 (3)	0.902858 (19)	0.78981 (2)	0.04161 (10)
C1	0.6219 (4)	0.7247 (3)	0.6506 (3)	0.0454 (9)
C2	0.8598 (4)	0.7492 (3)	0.6053 (3)	0.0468 (9)
C3	0.4937 (4)	1.0397 (3)	0.7472 (3)	0.0510 (9)
C4	0.6202 (4)	0.6597 (3)	0.5703 (3)	0.0535 (10)
H4	0.5368	0.6187	0.5480	0.064*
C5	0.6514 (5)	1.0670 (3)	0.6215 (3)	0.0621 (11)
C6	0.5336 (7)	1.1274 (4)	0.5873 (4)	0.0879 (16)
H6	0.5319	1.1667	0.5267	0.105*
C7	0.7954 (6)	1.0484 (4)	0.5704 (4)	0.0891 (16)
H7A	0.7925	1.0860	0.5057	0.134*
H7B	0.8043	0.9774	0.5557	0.134*
H7C	0.8824	1.0698	0.6167	0.134*
C8	0.4931 (4)	0.7448 (3)	0.7171 (3)	0.0659 (12)
H8A	0.4101	0.6985	0.6983	0.099*
H8B	0.4573	0.8132	0.7058	0.099*
H8C	0.5288	0.7359	0.7900	0.099*
Cl1	1.06487 (10)	0.94872 (8)	0.79854 (9)	0.0612 (3)
Cl2	0.71199 (11)	0.86235 (8)	0.96262 (7)	0.0551 (3)
N1	0.6277 (3)	1.0170 (2)	0.7149 (2)	0.0443 (7)
N2	0.7612 (3)	0.7769 (2)	0.6713 (2)	0.0427 (7)
N3	0.4407 (3)	1.0036 (3)	0.8341 (3)	0.0649 (9)
H3A	0.4957	0.9620	0.8735	0.078*
H3B	0.3512	1.0216	0.8509	0.078*
N4	1.0026 (4)	0.7866 (3)	0.6046 (3)	0.0710 (11)
H4A	1.0348	0.8321	0.6497	0.085*
H4B	1.0621	0.7651	0.5591	0.085*
S1	0.38830 (17)	1.12403 (11)	0.66679 (12)	0.0917 (4)
S2	0.79042 (12)	0.66122 (8)	0.51342 (8)	0.0607 (3)

	U11	U22	U33	U12	U13	U23
Cd1	0.03346 (15)	0.04928 (17)	0.04276 (17)	−0.00234 (11)	0.00714 (11)	−0.00173 (12)
C1	0.041 (2)	0.041 (2)	0.052 (2)	−0.0037 (16)	−0.0011 (17)	0.0042 (18)
C2	0.050 (2)	0.043 (2)	0.048 (2)	−0.0025 (17)	0.0102 (17)	−0.0039 (17)
C3	0.043 (2)	0.047 (2)	0.062 (3)	0.0040 (17)	−0.0009 (19)	−0.0053 (19)
C4	0.048 (2)	0.048 (2)	0.062 (3)	−0.0031 (18)	−0.0063 (19)	−0.007 (2)
C5	0.080 (3)	0.049 (2)	0.056 (3)	−0.008 (2)	0.002 (2)	0.012 (2)
C6	0.118 (4)	0.069 (3)	0.072 (3)	0.009 (3)	−0.013 (3)	0.030 (3)
C7	0.104 (4)	0.099 (4)	0.070 (3)	−0.008 (3)	0.034 (3)	0.026 (3)
C8	0.045 (2)	0.075 (3)	0.079 (3)	−0.014 (2)	0.015 (2)	−0.011 (2)
Cl1	0.0355 (5)	0.0727 (7)	0.0757 (7)	−0.0109 (5)	0.0062 (5)	−0.0115 (6)
Cl2	0.0497 (5)	0.0708 (6)	0.0466 (5)	0.0022 (5)	0.0140 (4)	0.0077 (5)
N1	0.0445 (17)	0.0412 (17)	0.0470 (18)	−0.0030 (14)	0.0030 (14)	0.0039 (14)
N2	0.0429 (16)	0.0425 (16)	0.0436 (16)	−0.0034 (13)	0.0084 (13)	−0.0036 (14)
N3	0.0409 (18)	0.083 (2)	0.073 (2)	0.0146 (17)	0.0172 (17)	0.008 (2)
N4	0.059 (2)	0.078 (2)	0.081 (3)	−0.0172 (19)	0.0366 (19)	−0.028 (2)
S1	0.0823 (9)	0.0895 (9)	0.1004 (11)	0.0353 (7)	−0.0071 (8)	0.0189 (8)
S2	0.0642 (7)	0.0591 (6)	0.0589 (7)	0.0000 (5)	0.0061 (5)	−0.0178 (5)

Cd1—N2	2.246 (3)	C5—C6	1.340 (6)
Cd1—N1	2.248 (3)	C5—N1	1.392 (5)
Cd1—Cl1	2.4181 (10)	C5—C7	1.485 (6)
Cd1—Cl2	2.4387 (11)	C6—S1	1.691 (6)
C1—C4	1.333 (5)	C6—H6	0.9300
C1—N2	1.399 (4)	C7—H7A	0.9600
C1—C8	1.490 (5)	C7—H7B	0.9600
C2—N2	1.308 (4)	C7—H7C	0.9600
C2—N4	1.338 (4)	C8—H8A	0.9600
C2—S2	1.718 (4)	C8—H8B	0.9600
C3—N1	1.308 (4)	C8—H8C	0.9600
C3—N3	1.326 (5)	N3—H3A	0.8600
C3—S1	1.720 (4)	N3—H3B	0.8600
C4—S2	1.708 (4)	N4—H4A	0.8600
C4—H4	0.9300	N4—H4B	0.8600
N2—Cd1—N1	99.70 (11)	C5—C7—H7B	109.5
N2—Cd1—Cl1	106.53 (8)	H7A—C7—H7B	109.5
N1—Cd1—Cl1	116.26 (8)	C5—C7—H7C	109.5
N2—Cd1—Cl2	114.38 (8)	H7A—C7—H7C	109.5
N1—Cd1—Cl2	107.19 (8)	H7B—C7—H7C	109.5
Cl1—Cd1—Cl2	112.34 (4)	C1—C8—H8A	109.5
C4—C1—N2	114.2 (3)	C1—C8—H8B	109.5
C4—C1—C8	126.5 (3)	H8A—C8—H8B	109.5
N2—C1—C8	119.3 (3)	C1—C8—H8C	109.5
N2—C2—N4	124.4 (3)	H8A—C8—H8C	109.5
N2—C2—S2	114.6 (3)	H8B—C8—H8C	109.5
N4—C2—S2	121.0 (3)	C3—N1—C5	111.5 (3)
N1—C3—N3	124.6 (3)	C3—N1—Cd1	125.7 (3)
N1—C3—S1	113.8 (3)	C5—N1—Cd1	122.7 (3)
N3—C3—S1	121.5 (3)	C2—N2—C1	110.4 (3)
C1—C4—S2	111.6 (3)	C2—N2—Cd1	125.8 (2)
C1—C4—H4	124.2	C1—N2—Cd1	123.4 (2)
S2—C4—H4	124.2	C3—N3—H3A	120.0
C6—C5—N1	113.0 (4)	C3—N3—H3B	120.0
C6—C5—C7	127.4 (4)	H3A—N3—H3B	120.0
N1—C5—C7	119.5 (4)	C2—N4—H4A	120.0
C5—C6—S1	112.5 (4)	C2—N4—H4B	120.0
C5—C6—H6	123.8	H4A—N4—H4B	120.0
S1—C6—H6	123.8	C6—S1—C3	89.2 (2)
C5—C7—H7A	109.5	C4—S2—C2	89.09 (18)

D—H···A	D—H	H···A	D···A	D—H···A
N3—H3A···Cl2	0.86	2.49	3.322 (4)	164.
N3—H3B···Cl1i	0.86	2.70	3.343 (3)	133.
N4—H4A···Cl1	0.86	2.44	3.276 (4)	165.
N4—H4B···Cl2ii	0.86	2.52	3.325 (3)	157.

Cd1—N2	2.246 (3)
Cd1—N1	2.248 (3)
Cd1—Cl1	2.4181 (10)
Cd1—Cl2	2.4387 (11)

N2—Cd1—N1	99.70 (11)
N2—Cd1—Cl1	106.53 (8)
N1—Cd1—Cl1	116.26 (8)
N2—Cd1—Cl2	114.38 (8)
N1—Cd1—Cl2	107.19 (8)
Cl1—Cd1—Cl2	112.34 (4)

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N3—H3A⋯Cl2	0.86	2.49	3.322 (4)	164
N3—H3B⋯Cl1i	0.86	2.70	3.343 (3)	133
N4—H4A⋯Cl1	0.86	2.44	3.276 (4)	165
N4—H4B⋯Cl2ii	0.86	2.52	3.325 (3)	157

Symmetry codes: (i) ; (ii) .