A three-dimensional cadmium(II) coordination polymer: poly[[[μ-4,4′-(propane-1,3-diyl)di­pyridine-κ²N:N](μ-3,3′-thio­dipropionato-κ³O,O′:O)cadmium(II)] mono­hydrate]

In the title coordination polymer, {[Cd(C₆H₈O₄S)(C₁₃H₁₄N₂)]·H₂O}_n, the Cd^II atom displays a distorted octa­hedral coordination, formed by three carboxyl­ate O atoms and one S atom from three different 3,3′-thio­dipropionate ligands, and two N atoms from two different 4,4′-(propane-1,3-diyl)di­pyridine ligands. The Cd^II centres are bridged through carboxyl­ate O atoms of 3,3′-thio­dipropionate ligands and through N atoms of 4,4′-(propane-1,3-diyl)di­pyridine ligands to form two different one-dimensional chains, which intersect to form a two-dimensional layer. These two-dimensional layers are linked by S atoms of 3,3′-thio­dipropionate ligands from adjacent layers to form a three-dimensional network.

Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2013); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL2013 (Sheldrick, 2013).

Poly[[[µ-4,4'-(propane-1,3-diyl)dipyridine-κ²N:N](µ-3,3'-thiodipropionato-κ³O,O':O)cadmium(II)] monohydrate]

Crystal data

[Cd(C6H8O4S)(C13H14N2)]·H2O	F(000) = 2048
Mr = 504.86	Dx = 1.579 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 17.1629 (6) Å	Cell parameters from 15661 reflections
b = 16.5904 (6) Å	θ = 2.5–28.4°
c = 16.1754 (6) Å	µ = 1.16 mm^−1
β = 112.750 (1)°	T = 296 K
V = 4247.4 (3) Å^3	Prism, colourless
Z = 8	0.21 × 0.19 × 0.17 mm

Data collection

Bruker P4 diffractometer	5270 independent reflections
Radiation source: fine-focus sealed tube	4664 reflections with I > 2σ(I)
Detector resolution: 10.000 pixels mm^-1	Rint = 0.018
ω scans	θmax = 28.4°, θmin = 2.5°
Absorption correction: multi-scan (SADABS; Sheldrick, 2000)	h = −22→20
Tmin = 0.793, Tmax = 0.828	k = −22→22
15661 measured reflections	l = −21→21

Refinement

Refinement on F^2	Primary atom site location: inferred from neighbouring sites
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.109	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.069P)^2 + 5.3667P] where P = (Fo^2 + 2Fc^2)/3
5270 reflections	(Δ/σ)max = 0.002
271 parameters	Δρmax = 0.89 e Å^−3
0 restraints	Δρmin = −0.34 e Å^−3

Special details

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.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.82876 (2)	0.36490 (2)	0.33409 (2)	0.03904 (9)
S1	0.70735 (4)	0.04725 (4)	0.52458 (5)	0.04021 (15)
O1	0.74434 (17)	0.25342 (15)	0.35829 (18)	0.0655 (6)
O2	0.87942 (18)	0.25708 (16)	0.4360 (2)	0.0704 (7)
O3	0.3962 (2)	0.0067 (3)	0.3083 (3)	0.1346 (18)
O4	0.46305 (16)	−0.09208 (16)	0.3880 (2)	0.0674 (7)
N1	0.70307 (15)	0.42967 (14)	0.24962 (15)	0.0411 (5)
N2	0.33264 (16)	0.79265 (14)	0.21114 (16)	0.0439 (5)
C1	0.8091 (2)	0.22584 (17)	0.4186 (2)	0.0471 (6)
C2	0.80242 (19)	0.15458 (18)	0.4751 (2)	0.0451 (6)
H2A	0.8441	0.1145	0.4767	0.054*
H2B	0.8160	0.1729	0.5361	0.054*
C3	0.7164 (2)	0.11553 (19)	0.4410 (2)	0.0463 (6)
H3A	0.7077	0.0860	0.3864	0.056*
H3B	0.6731	0.1568	0.4271	0.056*
C4	0.61832 (19)	−0.01437 (18)	0.4574 (2)	0.0497 (7)
H4A	0.6346	−0.0461	0.4163	0.060*
H4B	0.6056	−0.0516	0.4968	0.060*
C5	0.53858 (19)	0.03222 (19)	0.4036 (2)	0.0512 (7)
H5A	0.5473	0.0613	0.3559	0.061*
H5B	0.5279	0.0716	0.4423	0.061*
C6	0.4610 (2)	−0.0225 (2)	0.3627 (2)	0.0557 (8)
C7	0.6300 (2)	0.3896 (2)	0.2218 (2)	0.0512 (7)
H7A	0.6319	0.3343	0.2313	0.061*
C8	0.5522 (2)	0.4251 (2)	0.1799 (2)	0.0541 (7)
H8A	0.5035	0.3938	0.1616	0.065*
C9	0.54651 (19)	0.5056 (2)	0.16520 (18)	0.0482 (7)
C10	0.6218 (2)	0.5486 (2)	0.1922 (2)	0.0574 (8)
H10A	0.6209	0.6038	0.1820	0.069*
C11	0.6989 (2)	0.50891 (19)	0.2345 (2)	0.0522 (7)
H11A	0.7487	0.5386	0.2527	0.063*
C12	0.4609 (2)	0.5476 (2)	0.1242 (2)	0.0577 (8)
H12A	0.4170	0.5069	0.1057	0.069*
H12B	0.4530	0.5804	0.1699	0.069*
C13	0.4507 (3)	0.5995 (3)	0.0458 (2)	0.0698 (11)
H13A	0.4565	0.5668	−0.0012	0.084*
H13B	0.4951	0.6399	0.0634	0.084*
C14	0.3633 (3)	0.6423 (2)	0.0087 (2)	0.0637 (10)
H14A	0.3586	0.6742	−0.0433	0.076*
H14B	0.3190	0.6019	−0.0105	0.076*
C15	0.3914 (2)	0.80817 (19)	0.1785 (2)	0.0556 (7)
H15A	0.4270	0.8520	0.2017	0.067*
C16	0.4027 (3)	0.7630 (2)	0.1124 (3)	0.0614 (8)
H16A	0.4444	0.7768	0.0916	0.074*
C17	0.3506 (2)	0.69625 (18)	0.07712 (19)	0.0488 (7)
C18	0.2882 (2)	0.6823 (2)	0.1088 (2)	0.0567 (8)
H18A	0.2509	0.6397	0.0861	0.068*
C19	0.2810 (2)	0.7311 (2)	0.1740 (2)	0.0550 (7)
H19A	0.2375	0.7206	0.1934	0.066*
O1W	0.6056 (4)	0.1707 (4)	0.2203 (5)	0.101 (3)	0.5
O2W	0.4649 (9)	0.2508 (6)	0.1241 (10)	0.145 (8)	0.3
O3W	0.5478 (10)	0.2287 (10)	0.0787 (9)	0.090 (5)	0.2

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03172 (13)	0.03323 (12)	0.04947 (14)	−0.00195 (6)	0.01273 (9)	0.00411 (7)
S1	0.0372 (3)	0.0352 (3)	0.0463 (3)	−0.0042 (2)	0.0140 (3)	0.0044 (3)
O1	0.0651 (15)	0.0583 (14)	0.0771 (16)	0.0050 (12)	0.0318 (13)	0.0258 (12)
O2	0.0674 (16)	0.0571 (14)	0.0887 (18)	−0.0166 (12)	0.0322 (14)	0.0157 (13)
O3	0.0510 (18)	0.119 (3)	0.176 (4)	−0.0245 (19)	−0.020 (2)	0.042 (3)
O4	0.0505 (14)	0.0564 (14)	0.0953 (19)	−0.0206 (11)	0.0282 (13)	−0.0127 (13)
N1	0.0376 (11)	0.0422 (12)	0.0418 (11)	0.0040 (9)	0.0134 (9)	0.0001 (9)
N2	0.0442 (13)	0.0343 (11)	0.0502 (13)	0.0033 (9)	0.0151 (10)	0.0035 (9)
C1	0.0583 (18)	0.0350 (13)	0.0568 (16)	−0.0045 (12)	0.0319 (14)	0.0001 (12)
C2	0.0441 (15)	0.0389 (13)	0.0546 (16)	−0.0039 (12)	0.0215 (13)	0.0067 (12)
C3	0.0479 (16)	0.0443 (14)	0.0452 (14)	−0.0055 (12)	0.0163 (12)	0.0067 (12)
C4	0.0414 (15)	0.0362 (13)	0.0683 (19)	−0.0082 (11)	0.0177 (14)	−0.0044 (13)
C5	0.0409 (16)	0.0454 (15)	0.0626 (18)	−0.0064 (12)	0.0150 (14)	0.0046 (13)
C6	0.0374 (16)	0.067 (2)	0.0623 (19)	−0.0136 (14)	0.0185 (14)	−0.0045 (15)
C7	0.0412 (15)	0.0456 (15)	0.0593 (17)	0.0028 (12)	0.0111 (13)	−0.0048 (13)
C8	0.0380 (15)	0.0554 (17)	0.0604 (18)	0.0018 (13)	0.0098 (13)	−0.0058 (14)
C9	0.0436 (15)	0.0588 (17)	0.0363 (13)	0.0094 (13)	0.0089 (11)	−0.0017 (12)
C10	0.065 (2)	0.0438 (16)	0.0600 (18)	0.0113 (14)	0.0201 (16)	0.0111 (14)
C11	0.0472 (17)	0.0473 (16)	0.0577 (17)	0.0031 (13)	0.0156 (13)	0.0096 (13)
C12	0.0458 (17)	0.0567 (19)	0.0633 (19)	0.0089 (14)	0.0132 (14)	0.0063 (15)
C13	0.082 (3)	0.078 (3)	0.0451 (16)	0.037 (2)	0.0205 (17)	0.0038 (16)
C14	0.068 (2)	0.068 (2)	0.0396 (15)	0.0268 (17)	0.0038 (15)	−0.0016 (14)
C15	0.064 (2)	0.0409 (15)	0.0656 (19)	−0.0086 (14)	0.0285 (16)	−0.0032 (14)
C16	0.071 (2)	0.0544 (18)	0.068 (2)	−0.0030 (16)	0.0368 (18)	−0.0034 (16)
C17	0.0493 (16)	0.0439 (15)	0.0427 (14)	0.0173 (12)	0.0063 (12)	0.0052 (11)
C18	0.0526 (18)	0.0483 (16)	0.0584 (18)	−0.0030 (14)	0.0096 (14)	−0.0085 (14)
C19	0.0422 (16)	0.0564 (18)	0.0638 (19)	−0.0059 (13)	0.0178 (14)	−0.0068 (15)
O1W	0.082 (4)	0.063 (3)	0.092 (4)	−0.022 (3)	−0.040 (3)	0.013 (3)
O2W	0.120 (10)	0.048 (5)	0.153 (12)	0.014 (6)	−0.072 (9)	−0.026 (6)
O3W	0.076 (9)	0.112 (11)	0.066 (8)	−0.081 (9)	0.012 (7)	−0.019 (7)

Geometric parameters (Å, º)

Cd1—O4^i	2.242 (2)	C5—H5A	0.9700
Cd1—N1	2.323 (2)	C5—H5B	0.9700
Cd1—N2^ii	2.345 (2)	C7—C8	1.375 (4)
Cd1—O2	2.358 (3)	C7—H7A	0.9300
Cd1—O1	2.472 (2)	C8—C9	1.353 (5)
Cd1—S1^iii	2.9717 (7)	C8—H8A	0.9300
S1—C4	1.810 (3)	C9—C10	1.391 (5)
S1—C3	1.816 (3)	C9—C12	1.526 (4)
S1—Cd1^iii	2.9716 (7)	C10—C11	1.397 (5)
O1—C1	1.248 (4)	C10—H10A	0.9300
O2—C1	1.243 (4)	C11—H11A	0.9300
O3—C6	1.220 (5)	C12—C13	1.486 (5)
O4—C6	1.221 (4)	C12—H12A	0.9700
O4—Cd1^iv	2.242 (2)	C12—H12B	0.9700
N1—C7	1.334 (4)	C13—C14	1.555 (5)
N1—C11	1.334 (4)	C13—H13A	0.9700
N2—C15	1.332 (4)	C13—H13B	0.9700
N2—C19	1.333 (4)	C14—C17	1.504 (4)
N2—Cd1^v	2.345 (2)	C14—H14A	0.9700
C1—C2	1.526 (4)	C14—H14B	0.9700
C2—C3	1.508 (4)	C15—C16	1.379 (5)
C2—H2A	0.9700	C15—H15A	0.9300
C2—H2B	0.9700	C16—C17	1.400 (5)
C3—H3A	0.9700	C16—H16A	0.9300
C3—H3B	0.9700	C17—C18	1.373 (5)
C4—C5	1.519 (4)	C18—C19	1.373 (5)
C4—H4A	0.9700	C18—H18A	0.9300
C4—H4B	0.9700	C19—H19A	0.9300
C5—C6	1.534 (4)
O4^i—Cd1—N1	131.50 (10)	H5A—C5—H5B	107.8
O4^i—Cd1—N2^ii	97.49 (9)	O3—C6—O4	121.2 (3)
N1—Cd1—N2^ii	93.56 (8)	O3—C6—C5	118.3 (4)
O4^i—Cd1—O2	85.64 (10)	O4—C6—C5	120.5 (3)
N1—Cd1—O2	140.31 (9)	N1—C7—C8	124.1 (3)
N2^ii—Cd1—O2	94.65 (9)	N1—C7—H7A	118.0
O4^i—Cd1—O1	138.93 (10)	C8—C7—H7A	118.0
N1—Cd1—O1	88.36 (8)	C9—C8—C7	120.0 (3)
N2^ii—Cd1—O1	87.85 (9)	C9—C8—H8A	120.0
O2—Cd1—O1	53.30 (9)	C7—C8—H8A	120.0
O4^i—Cd1—S1^iii	91.93 (7)	C8—C9—C10	117.1 (3)
N1—Cd1—S1^iii	78.65 (6)	C8—C9—C12	121.3 (3)
N2^ii—Cd1—S1^iii	170.39 (6)	C10—C9—C12	121.6 (3)
O2—Cd1—S1^iii	87.98 (8)	C9—C10—C11	120.1 (3)
O1—Cd1—S1^iii	86.32 (7)	C9—C10—H10A	120.0
C4—S1—C3	101.59 (15)	C11—C10—H10A	120.0
C4—S1—Cd1^iii	111.09 (11)	N1—C11—C10	121.8 (3)
C3—S1—Cd1^iii	111.71 (11)	N1—C11—H11A	119.1
C1—O1—Cd1	89.95 (19)	C10—C11—H11A	119.1
C1—O2—Cd1	95.4 (2)	C13—C12—C9	114.4 (3)
C6—O4—Cd1^iv	106.2 (2)	C13—C12—H12A	108.7
C7—N1—C11	116.9 (3)	C9—C12—H12A	108.7
C7—N1—Cd1	120.4 (2)	C13—C12—H12B	108.7
C11—N1—Cd1	122.4 (2)	C9—C12—H12B	108.7
C15—N2—C19	116.3 (3)	H12A—C12—H12B	107.6
C15—N2—Cd1^v	120.8 (2)	C12—C13—C14	111.9 (3)
C19—N2—Cd1^v	122.8 (2)	C12—C13—H13A	109.2
O2—C1—O1	121.2 (3)	C14—C13—H13A	109.2
O2—C1—C2	118.6 (3)	C12—C13—H13B	109.2
O1—C1—C2	120.2 (3)	C14—C13—H13B	109.2
C3—C2—C1	113.8 (3)	H13A—C13—H13B	107.9
C3—C2—H2A	108.8	C17—C14—C13	112.4 (3)
C1—C2—H2A	108.8	C17—C14—H14A	109.1
C3—C2—H2B	108.8	C13—C14—H14A	109.1
C1—C2—H2B	108.8	C17—C14—H14B	109.1
H2A—C2—H2B	107.7	C13—C14—H14B	109.1
C2—C3—S1	110.4 (2)	H14A—C14—H14B	107.9
C2—C3—H3A	109.6	N2—C15—C16	123.8 (3)
S1—C3—H3A	109.6	N2—C15—H15A	118.1
C2—C3—H3B	109.6	C16—C15—H15A	118.1
S1—C3—H3B	109.6	C15—C16—C17	119.2 (3)
H3A—C3—H3B	108.1	C15—C16—H16A	120.4
C5—C4—S1	114.9 (2)	C17—C16—H16A	120.4
C5—C4—H4A	108.5	C18—C17—C16	116.6 (3)
S1—C4—H4A	108.5	C18—C17—C14	122.1 (3)
C5—C4—H4B	108.5	C16—C17—C14	121.3 (3)
S1—C4—H4B	108.5	C17—C18—C19	120.2 (3)
H4A—C4—H4B	107.5	C17—C18—H18A	119.9
C4—C5—C6	112.7 (3)	C19—C18—H18A	119.9
C4—C5—H5A	109.1	N2—C19—C18	123.7 (3)
C6—C5—H5A	109.1	N2—C19—H19A	118.1
C4—C5—H5B	109.1	C18—C19—H19A	118.1
C6—C5—H5B	109.1
Cd1—O2—C1—O1	4.1 (3)	C8—C9—C10—C11	−1.6 (5)
Cd1—O2—C1—C2	−173.5 (2)	C12—C9—C10—C11	176.1 (3)
Cd1—O1—C1—O2	−3.9 (3)	C7—N1—C11—C10	0.5 (5)
Cd1—O1—C1—C2	173.7 (2)	Cd1—N1—C11—C10	−172.8 (2)
O2—C1—C2—C3	−173.0 (3)	C9—C10—C11—N1	0.6 (5)
O1—C1—C2—C3	9.3 (4)	C8—C9—C12—C13	−128.5 (4)
C1—C2—C3—S1	−167.3 (2)	C10—C9—C12—C13	53.9 (5)
C4—S1—C3—C2	−161.8 (2)	C9—C12—C13—C14	−178.5 (3)
Cd1^iii—S1—C3—C2	79.7 (2)	C12—C13—C14—C17	60.6 (5)
C3—S1—C4—C5	−54.9 (3)	C19—N2—C15—C16	−2.3 (5)
Cd1^iii—S1—C4—C5	64.1 (3)	Cd1^v—N2—C15—C16	173.4 (3)
S1—C4—C5—C6	−168.9 (2)	N2—C15—C16—C17	−0.6 (6)
Cd1^iv—O4—C6—O3	−9.3 (5)	C15—C16—C17—C18	2.8 (5)
Cd1^iv—O4—C6—C5	166.6 (3)	C15—C16—C17—C14	−176.6 (3)
C4—C5—C6—O3	−170.1 (4)	C13—C14—C17—C18	−116.6 (4)
C4—C5—C6—O4	13.9 (5)	C13—C14—C17—C16	62.7 (5)
C11—N1—C7—C8	−0.6 (5)	C16—C17—C18—C19	−2.0 (5)
Cd1—N1—C7—C8	172.9 (3)	C14—C17—C18—C19	177.3 (3)
N1—C7—C8—C9	−0.5 (5)	C15—N2—C19—C18	3.2 (5)
C7—C8—C9—C10	1.5 (5)	Cd1^v—N2—C19—C18	−172.4 (3)
C7—C8—C9—C12	−176.1 (3)	C17—C18—C19—N2	−1.0 (5)

Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x+1/2, y−1/2, z; (iii) −x+3/2, −y+1/2, −z+1; (iv) x−1/2, y−1/2, z; (v) x−1/2, y+1/2, z.