catena-Poly[[bis-(4-methyl-benzene-thiol-ato)cadium(II)]-μ-1,3-di-4-pyridylpropane].

In the title compound, [Cd(C(7)H(7)S)(2)(C(13)H(14)N(2))](n), the unique Cd(II) ion, located on a twofold rotation axis, is coordinated by two S atoms and two N atoms in a slightly distorted tetra-hedral environment. Symmetry-related Cd(II) ions are linked via bridging 1,3-di-4-pyridylpropane ligands, forming a zig-zag chain-structure parallel to [001]. In the crystal structure, there are weak intra-chain π-π stacking inter-actions between benzene rings, with a centroid-centroid distance of 3.825 (7) Å, and pairs of chains are inter-digitated with respect to the 4-methyl-benzene-thiol-ate groups.

Related literature

For background information on coordination polymers, see: James (2003 ▶); Wang et al. (2005 ▶); Cheng et al. (2007 ▶); Han & Zhou (2008 ▶). For information on the 1,3-bis­(4-pyrid­yl)propane ligand, see: Han et al. (2007 ▶); Carlucci et al. (2002 ▶). For the synthetic procedure, see: Dance et al. (1987 ▶).

Experimental

Crystal data

[Cd(C7H7S)2(C13H14N2)]

M = 557.03

Monoclinic,

a = 11.922 (2) Å

b = 16.792 (3) Å

c = 12.862 (3) Å

β = 91.06 (3)°

V = 2574.5 (9) Å3

Z = 4

Mo Kα radiation

μ = 1.03 mm−1

T = 298 K

0.45 × 0.25 × 0.18 mm

Data collection

Rigaku R-AXIS RAPID diffractometer

Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.655, T max = 0.837

12609 measured reflections

2948 independent reflections

2587 reflections with I > 2σ(I)

R int = 0.046

Refinement

R[F 2 > 2σ(F 2)] = 0.036

wR(F 2) = 0.090

S = 1.09

2948 reflections

150 parameters

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.53 e Å−3

Δρmin = −0.90 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 ▶); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶) and PLATON (Spek, 2009 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809010447/lh2791sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809010447/lh2791Isup2.hkl

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

[Cd(C7H7S)2(C13H14N2)]	F(000) = 1136
Mr = 557.03	Dx = 1.437 Mg m−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1774 reflections
a = 11.922 (2) Å	θ = 3.2–27.5°
b = 16.792 (3) Å	µ = 1.03 mm−1
c = 12.862 (3) Å	T = 298 K
β = 91.06 (3)°	Block, colorless
V = 2574.5 (9) Å3	0.45 × 0.25 × 0.18 mm
Z = 4

Rigaku R-AXIS RAPID diffractometer	2948 independent reflections
Radiation source: fine-focus sealed tube	2587 reflections with I > 2σ(I)
graphite	Rint = 0.046
Detector resolution: 0 pixels mm-1	θmax = 27.5°, θmin = 3.2°
ω scans	h = −15→15
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −21→21
Tmin = 0.655, Tmax = 0.837	l = −16→14
12609 measured reflections

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ2(Fo2) + (0.0411P)2 + 2.0003P] where P = (Fo2 + 2Fc2)/3
2948 reflections	(Δ/σ)max = 0.001
150 parameters	Δρmax = 0.53 e Å−3
0 restraints	Δρmin = −0.90 e Å−3

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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	0.0000	0.295756 (15)	0.2500	0.04791 (11)
S1	0.18408 (7)	0.35512 (5)	0.22501 (8)	0.0677 (2)
N1	−0.0143 (2)	0.20104 (12)	0.11914 (17)	0.0485 (5)
C1	0.0000	0.1037 (2)	−0.2500	0.0464 (8)
H1	0.065 (2)	0.1374 (16)	−0.243 (2)	0.050 (8)*
C2	−0.0111 (3)	0.05267 (16)	−0.1528 (2)	0.0579 (7)
H2A	−0.0799	0.0219	−0.1579	0.070*
H2B	0.0512	0.0156	−0.1485	0.070*
C3	−0.0126 (3)	0.10235 (14)	−0.05565 (19)	0.0486 (6)
C4	−0.1082 (3)	0.14257 (19)	−0.0269 (2)	0.0615 (7)
H4A	−0.1741	0.1373	−0.0662	0.074*
C5	−0.1060 (3)	0.19035 (19)	0.0598 (3)	0.0607 (8)
H5A	−0.1716	0.2165	0.0779	0.073*
C6	0.0779 (3)	0.16210 (17)	0.0914 (2)	0.0545 (7)
H6A	0.1425	0.1682	0.1322	0.065*
C7	0.0822 (3)	0.11328 (16)	0.0054 (2)	0.0551 (7)
H7A	0.1488	0.0879	−0.0113	0.066*
C8	0.1615 (2)	0.45217 (16)	0.2756 (2)	0.0511 (6)
C9	0.1277 (3)	0.46512 (18)	0.3764 (2)	0.0589 (7)
H9A	0.1152	0.4218	0.4197	0.071*
C10	0.1120 (3)	0.54131 (18)	0.4140 (3)	0.0621 (7)
H10A	0.0898	0.5482	0.4823	0.075*
C11	0.1812 (3)	0.51806 (19)	0.2143 (2)	0.0643 (8)
H11A	0.2056	0.5114	0.1467	0.077*
C12	0.1646 (3)	0.59429 (19)	0.2530 (3)	0.0686 (9)
H12A	0.1782	0.6379	0.2105	0.082*
C13	0.1286 (3)	0.60699 (18)	0.3527 (3)	0.0626 (8)
C14	0.1075 (4)	0.6900 (2)	0.3939 (4)	0.0969 (14)
H14A	0.0836	0.6867	0.4646	0.145*
H14B	0.0502	0.7152	0.3522	0.145*
H14C	0.1754	0.7205	0.3909	0.145*

	U11	U22	U33	U12	U13	U23
Cd1	0.05340 (18)	0.04305 (16)	0.04712 (17)	0.000	−0.00332 (12)	0.000
S1	0.0523 (4)	0.0585 (4)	0.0927 (6)	−0.0030 (3)	0.0129 (4)	−0.0238 (4)
N1	0.0573 (14)	0.0480 (12)	0.0402 (11)	−0.0044 (10)	−0.0019 (10)	0.0000 (9)
C1	0.059 (2)	0.0403 (18)	0.0402 (18)	0.000	−0.0002 (17)	0.000
C2	0.089 (2)	0.0427 (13)	0.0418 (13)	−0.0028 (14)	−0.0010 (14)	0.0013 (11)
C3	0.0688 (17)	0.0394 (12)	0.0375 (12)	−0.0064 (11)	0.0005 (12)	0.0058 (9)
C4	0.0559 (17)	0.077 (2)	0.0511 (16)	−0.0052 (14)	−0.0066 (14)	−0.0122 (14)
C5	0.0511 (16)	0.076 (2)	0.0546 (17)	−0.0011 (14)	0.0006 (14)	−0.0139 (14)
C6	0.0584 (16)	0.0524 (15)	0.0521 (15)	0.0013 (13)	−0.0132 (13)	−0.0013 (12)
C7	0.0625 (17)	0.0493 (14)	0.0533 (16)	0.0088 (13)	−0.0032 (14)	0.0000 (12)
C8	0.0407 (13)	0.0525 (14)	0.0600 (16)	−0.0043 (11)	−0.0002 (12)	−0.0093 (12)
C9	0.0627 (18)	0.0524 (16)	0.0621 (17)	−0.0018 (13)	0.0115 (15)	0.0004 (13)
C10	0.0635 (18)	0.0632 (18)	0.0601 (17)	−0.0012 (14)	0.0091 (15)	−0.0109 (14)
C11	0.069 (2)	0.0673 (19)	0.0569 (17)	−0.0094 (15)	0.0043 (15)	−0.0023 (14)
C12	0.075 (2)	0.0543 (17)	0.076 (2)	−0.0070 (15)	0.0042 (18)	0.0067 (15)
C13	0.0561 (17)	0.0512 (16)	0.080 (2)	−0.0032 (13)	0.0031 (16)	−0.0113 (14)
C14	0.098 (3)	0.058 (2)	0.136 (4)	0.0021 (19)	0.023 (3)	−0.020 (2)

Cd1—N1	2.320 (2)	C6—C7	1.379 (4)
Cd1—N1i	2.320 (2)	C6—H6A	0.9300
Cd1—S1	2.4370 (9)	C7—H7A	0.9300
Cd1—S1i	2.4370 (9)	C8—C11	1.381 (4)
S1—C8	1.777 (3)	C8—C9	1.383 (4)
N1—C6	1.333 (4)	C9—C10	1.381 (4)
N1—C5	1.334 (4)	C9—H9A	0.9300
C1—C2ii	1.523 (3)	C10—C13	1.372 (4)
C1—C2	1.523 (3)	C10—H10A	0.9300
C1—H1	0.97 (3)	C11—C12	1.389 (4)
C2—C3	1.503 (4)	C11—H11A	0.9300
C2—H2A	0.9700	C12—C13	1.376 (5)
C2—H2B	0.9700	C12—H12A	0.9300
C3—C7	1.377 (4)	C13—C14	1.513 (4)
C3—C4	1.381 (4)	C14—H14A	0.9600
C4—C5	1.373 (4)	C14—H14B	0.9600
C4—H4A	0.9300	C14—H14C	0.9600
C5—H5A	0.9300
N1—Cd1—N1i	93.43 (11)	N1—C6—H6A	118.3
N1—Cd1—S1	103.83 (7)	C7—C6—H6A	118.3
N1i—Cd1—S1	108.77 (7)	C3—C7—C6	119.6 (3)
N1—Cd1—S1i	108.77 (7)	C3—C7—H7A	120.2
N1i—Cd1—S1i	103.83 (7)	C6—C7—H7A	120.2
S1—Cd1—S1i	131.71 (4)	C11—C8—C9	117.7 (3)
C8—S1—Cd1	100.62 (9)	C11—C8—S1	119.9 (2)
C6—N1—C5	116.9 (2)	C9—C8—S1	122.4 (2)
C6—N1—Cd1	118.72 (19)	C10—C9—C8	121.1 (3)
C5—N1—Cd1	123.8 (2)	C10—C9—H9A	119.4
C2ii—C1—C2	111.6 (3)	C8—C9—H9A	119.4
C2ii—C1—H1	109.0 (17)	C13—C10—C9	121.5 (3)
C2—C1—H1	109.5 (16)	C13—C10—H10A	119.3
C3—C2—C1	111.9 (2)	C9—C10—H10A	119.3
C3—C2—H2A	109.2	C8—C11—C12	120.5 (3)
C1—C2—H2A	109.2	C8—C11—H11A	119.8
C3—C2—H2B	109.2	C12—C11—H11A	119.8
C1—C2—H2B	109.2	C13—C12—C11	121.7 (3)
H2A—C2—H2B	107.9	C13—C12—H12A	119.1
C7—C3—C4	117.1 (2)	C11—C12—H12A	119.1
C7—C3—C2	121.7 (3)	C10—C13—C12	117.5 (3)
C4—C3—C2	121.1 (3)	C10—C13—C14	120.9 (3)
C5—C4—C3	120.0 (3)	C12—C13—C14	121.7 (3)
C5—C4—H4A	120.0	C13—C14—H14A	109.5
C3—C4—H4A	120.0	C13—C14—H14B	109.5
N1—C5—C4	123.1 (3)	H14A—C14—H14B	109.5
N1—C5—H5A	118.5	C13—C14—H14C	109.5
C4—C5—H5A	118.5	H14A—C14—H14C	109.5
N1—C6—C7	123.3 (3)	H14B—C14—H14C	109.5

Cd1—N1	2.320 (2)
Cd1—S1	2.4370 (9)

N1—Cd1—N1i	93.43 (11)
N1—Cd1—S1	103.83 (7)
N1i—Cd1—S1	108.77 (7)
S1—Cd1—S1i	131.71 (4)

Symmetry code: (i) .