Poly[([mu]₃-benzene-1,4-diacetato)[[mu]₂-1,4-bis­(1,2,4-triazol-1-yl)butane]­cadmium(II)]: self assembly into a three-dimensional supra­molecular framework based on [Cd([mu]₃-benzene-1,4-diacetate)] double chains

The title compound, [Cd(C₁₀H₈O₄)(C₈H₁₂N₆)]_n, crystallizes with an asymmetric unit comprising a divalent Cd^II atom, a benzene-1,4-diacetate (PBEA^2-) ligand and a complete 1,4-bis­(1,2,4-triazol-1-yl)butane (BTB) ligand. [Cd(PBEA)]_n double chains, arranged parallel to the c axis, are formed through an exo-tridentate binding mode of the PBEA^2- ligands. These [Cd(PBEA)]_n double chains are pillared by tethering BTB ligands, in which the BTB shows a trans-trans-trans conformation, to establish [Cd(PBEA)(BTB)]_n two-dimensional coordination polymer (4,4)-layer slab patterns. The three-dimensional supra­molecular architecture is formed by C-H...O hydrogen bonds and C-H...[pi] inter­actions.

Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXTL (Sheldrick, 2008); program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Poly[(µ₃-benzene-1,4-diacetato)[µ₂-1,4-bis(1,2,4-triazol-1- yl)butane]cadmium(II)]

Crystal data

[Cd(C10H8O4)(C8H12N6)]	Z = 2
Mr = 496.81	F(000) = 500
Triclinic, P1	Dx = 1.739 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.7900 (13) Å	Cell parameters from 4247 reflections
b = 10.1129 (13) Å	θ = 2.2–27.4°
c = 11.2737 (14) Å	µ = 1.19 mm^−1
α = 66.198 (2)°	T = 291 K
β = 87.935 (1)°	Block, white
γ = 69.418 (2)°	0.21 × 0.20 × 0.19 mm
V = 948.7 (2) Å^3

Data collection

Bruker SMART CCD area-detector diffractometer	3337 independent reflections
Radiation source: fine-focus sealed tube	3089 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.075
φ and ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −11→11
Tmin = 0.779, Tmax = 0.798	k = −12→9
4728 measured reflections	l = −12→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.122	H-atom parameters constrained
S = 1.22	w = 1/[σ^2(Fo^2) + (0.0462P)^2 + 3.0742P] where P = (Fo^2 + 2Fc^2)/3
3265 reflections	(Δ/σ)max = 0.001
262 parameters	Δρmax = 1.10 e Å^−3
0 restraints	Δρmin = −0.81 e Å^−3

Special details

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.

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

	x	y	z	Uiso*/Ueq
Cd1	1.13647 (4)	0.33545 (4)	−0.34685 (3)	0.02609 (16)
O1	1.2462 (5)	0.3955 (5)	−0.2041 (4)	0.0379 (9)
O2	1.3114 (5)	0.1453 (5)	−0.1506 (4)	0.0407 (10)
O3	1.0003 (5)	0.3879 (5)	0.4647 (4)	0.0407 (10)
O4	1.0960 (5)	0.1384 (5)	0.5857 (4)	0.0444 (10)
N1	0.9589 (5)	0.2805 (6)	−0.2097 (5)	0.0350 (11)
N2	0.7533 (6)	0.2353 (7)	−0.1462 (6)	0.0470 (13)
N3	0.8471 (5)	0.1967 (6)	−0.0413 (5)	0.0326 (10)
N4	0.4853 (5)	0.3370 (6)	0.3898 (5)	0.0373 (11)
N5	0.5670 (6)	0.3171 (7)	0.4941 (5)	0.0465 (13)
N6	0.3429 (5)	0.3178 (6)	0.5428 (5)	0.0379 (11)
C1	1.3140 (6)	0.2558 (6)	−0.1284 (5)	0.0287 (11)
C2	1.3963 (6)	0.2209 (7)	−0.0010 (6)	0.0374 (13)
H2A	1.4760	0.1204	0.0290	0.045*
H2B	1.4379	0.2992	−0.0144	0.045*
C3	1.2904 (6)	0.2204 (7)	0.1007 (5)	0.0313 (11)
C4	1.2872 (8)	0.0828 (7)	0.1955 (7)	0.0500 (17)
H4	1.3551	−0.0112	0.2002	0.060*
C5	1.1846 (8)	0.0819 (7)	0.2838 (6)	0.0469 (16)
H5	1.1862	−0.0124	0.3478	0.056*
C6	1.0797 (6)	0.2198 (6)	0.2780 (5)	0.0300 (11)
C7	1.0819 (7)	0.3571 (7)	0.1822 (6)	0.0367 (13)
H7	1.0122	0.4511	0.1757	0.044*
C8	1.1855 (7)	0.3577 (7)	0.0957 (6)	0.0381 (13)
H8	1.1848	0.4522	0.0328	0.046*
C9	0.9692 (6)	0.2208 (7)	0.3754 (5)	0.0322 (12)
H9A	0.9557	0.1221	0.4117	0.039*
H9B	0.8751	0.3025	0.3322	0.039*
C10	1.0257 (6)	0.2482 (6)	0.4835 (5)	0.0282 (11)
C11	0.8269 (7)	0.2828 (8)	−0.2443 (6)	0.0404 (14)
H11	0.7910	0.3154	−0.3307	0.048*
C12	0.9670 (6)	0.2249 (7)	−0.0805 (6)	0.0356 (13)
H12	1.0457	0.2082	−0.0254	0.043*
C13	0.8052 (7)	0.1402 (7)	0.0923 (6)	0.0360 (13)
H13A	0.8931	0.0822	0.1553	0.043*
H13B	0.7539	0.0710	0.1011	0.043*
C14	0.7072 (6)	0.2754 (6)	0.1201 (5)	0.0303 (11)
H14A	0.6299	0.3440	0.0474	0.036*
H14B	0.7647	0.3339	0.1261	0.036*
C15	0.6369 (6)	0.2250 (7)	0.2463 (5)	0.0329 (12)
H15A	0.5795	0.1657	0.2421	0.039*
H15B	0.7128	0.1598	0.3204	0.039*
C16	0.5390 (7)	0.3689 (8)	0.2622 (6)	0.0434 (15)
H16A	0.5931	0.4368	0.2488	0.052*
H16B	0.4552	0.4241	0.1949	0.052*
C17	0.3527 (7)	0.3373 (8)	0.4202 (6)	0.0413 (14)
H17	0.2781	0.3494	0.3635	0.050*
C18	0.4756 (7)	0.3075 (8)	0.5830 (6)	0.0410 (14)
H18	0.5006	0.2946	0.6668	0.049*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0256 (2)	0.0365 (2)	0.0201 (2)	−0.01368 (16)	0.00733 (14)	−0.01408 (16)
O1	0.041 (2)	0.040 (2)	0.030 (2)	−0.0110 (18)	−0.0005 (17)	−0.0151 (18)
O2	0.047 (2)	0.040 (2)	0.038 (2)	−0.0176 (19)	−0.0009 (18)	−0.0166 (18)
O3	0.049 (2)	0.032 (2)	0.039 (2)	−0.0098 (18)	−0.0078 (19)	−0.0170 (18)
O4	0.062 (3)	0.039 (2)	0.031 (2)	−0.017 (2)	0.000 (2)	−0.0143 (19)
N1	0.036 (3)	0.045 (3)	0.035 (3)	−0.023 (2)	0.017 (2)	−0.022 (2)
N2	0.039 (3)	0.073 (4)	0.043 (3)	−0.031 (3)	0.014 (2)	−0.029 (3)
N3	0.034 (2)	0.041 (3)	0.032 (3)	−0.020 (2)	0.015 (2)	−0.020 (2)
N4	0.033 (3)	0.045 (3)	0.031 (3)	−0.013 (2)	0.013 (2)	−0.014 (2)
N5	0.034 (3)	0.065 (4)	0.039 (3)	−0.018 (3)	0.012 (2)	−0.022 (3)
N6	0.032 (2)	0.050 (3)	0.033 (3)	−0.015 (2)	0.014 (2)	−0.018 (2)
C1	0.022 (2)	0.041 (3)	0.028 (3)	−0.014 (2)	0.009 (2)	−0.017 (2)
C2	0.030 (3)	0.049 (3)	0.034 (3)	−0.012 (3)	0.002 (2)	−0.020 (3)
C3	0.035 (3)	0.039 (3)	0.024 (3)	−0.014 (2)	0.002 (2)	−0.016 (2)
C4	0.059 (4)	0.034 (3)	0.043 (4)	−0.005 (3)	0.018 (3)	−0.014 (3)
C5	0.065 (4)	0.029 (3)	0.040 (3)	−0.013 (3)	0.021 (3)	−0.011 (3)
C6	0.039 (3)	0.033 (3)	0.025 (3)	−0.016 (2)	0.003 (2)	−0.018 (2)
C7	0.049 (3)	0.030 (3)	0.030 (3)	−0.011 (3)	0.010 (2)	−0.015 (2)
C8	0.051 (4)	0.034 (3)	0.032 (3)	−0.022 (3)	0.013 (3)	−0.012 (2)
C9	0.039 (3)	0.038 (3)	0.027 (3)	−0.022 (2)	0.008 (2)	−0.015 (2)
C10	0.027 (3)	0.036 (3)	0.025 (3)	−0.014 (2)	0.008 (2)	−0.015 (2)
C11	0.039 (3)	0.060 (4)	0.031 (3)	−0.023 (3)	0.009 (2)	−0.023 (3)
C12	0.034 (3)	0.050 (3)	0.033 (3)	−0.022 (3)	0.014 (2)	−0.022 (3)
C13	0.043 (3)	0.042 (3)	0.029 (3)	−0.024 (3)	0.016 (2)	−0.015 (2)
C14	0.031 (3)	0.041 (3)	0.024 (3)	−0.019 (2)	0.012 (2)	−0.015 (2)
C15	0.034 (3)	0.044 (3)	0.029 (3)	−0.022 (3)	0.012 (2)	−0.017 (2)
C16	0.042 (3)	0.051 (4)	0.033 (3)	−0.015 (3)	0.020 (3)	−0.016 (3)
C17	0.032 (3)	0.058 (4)	0.039 (3)	−0.019 (3)	0.014 (3)	−0.024 (3)
C18	0.038 (3)	0.054 (4)	0.032 (3)	−0.015 (3)	0.010 (2)	−0.020 (3)

Geometric parameters (Å, º)

Cd1—O3^i	2.317 (4)	C2—H2B	0.9700
Cd1—N6^ii	2.326 (4)	C3—C4	1.382 (9)
Cd1—O1	2.342 (4)	C3—C8	1.387 (8)
Cd1—N1	2.348 (4)	C4—C5	1.388 (9)
Cd1—O3^iii	2.425 (4)	C4—H4	0.9300
Cd1—O2	2.459 (4)	C5—C6	1.388 (8)
Cd1—O4^i	2.551 (4)	C5—H5	0.9300
O1—C1	1.254 (7)	C6—C7	1.380 (8)
O2—C1	1.248 (7)	C6—C9	1.514 (7)
O3—C10	1.272 (7)	C7—C8	1.381 (9)
O3—Cd1^iv	2.317 (4)	C7—H7	0.9300
O3—Cd1^iii	2.425 (4)	C8—H8	0.9300
O4—C10	1.233 (7)	C9—C10	1.516 (8)
O4—Cd1^iv	2.551 (4)	C9—H9A	0.9700
N1—C12	1.327 (8)	C9—H9B	0.9700
N1—C11	1.353 (8)	C11—H11	0.9300
N2—C11	1.315 (8)	C12—H12	0.9300
N2—N3	1.360 (7)	C13—C14	1.513 (8)
N3—C12	1.324 (7)	C13—H13A	0.9700
N3—C13	1.479 (7)	C13—H13B	0.9700
N4—C17	1.330 (8)	C14—C15	1.532 (7)
N4—N5	1.351 (8)	C14—H14A	0.9700
N4—C16	1.463 (7)	C14—H14B	0.9700
N5—C18	1.316 (8)	C15—C16	1.512 (8)
N6—C17	1.320 (8)	C15—H15A	0.9700
N6—C18	1.346 (8)	C15—H15B	0.9700
N6—Cd1^v	2.326 (4)	C16—H16A	0.9700
C1—C2	1.520 (8)	C16—H16B	0.9700
C2—C3	1.516 (8)	C17—H17	0.9300
C2—H2A	0.9700	C18—H18	0.9300
O3^i—Cd1—N6^ii	88.86 (17)	C6—C5—H5	119.5
O3^i—Cd1—O1	155.77 (14)	C4—C5—H5	119.5
N6^ii—Cd1—O1	89.25 (17)	C7—C6—C5	117.7 (5)
O3^i—Cd1—N1	94.83 (17)	C7—C6—C9	120.8 (5)
N6^ii—Cd1—N1	164.62 (18)	C5—C6—C9	121.5 (5)
O1—Cd1—N1	93.34 (16)	C6—C7—C8	121.2 (5)
O3^i—Cd1—O3^iii	68.99 (16)	C6—C7—H7	119.4
N6^ii—Cd1—O3^iii	98.41 (17)	C8—C7—H7	119.4
O1—Cd1—O3^iii	87.43 (14)	C7—C8—C3	121.4 (5)
N1—Cd1—O3^iii	96.85 (16)	C7—C8—H8	119.3
O3^i—Cd1—O2	149.26 (14)	C3—C8—H8	119.3
N6^ii—Cd1—O2	85.30 (17)	C6—C9—C10	108.9 (4)
O1—Cd1—O2	54.43 (14)	C6—C9—H9A	109.9
N1—Cd1—O2	83.91 (17)	C10—C9—H9A	109.9
O3^iii—Cd1—O2	141.74 (13)	C6—C9—H9B	109.9
O3^i—Cd1—O4^i	52.98 (14)	C10—C9—H9B	109.9
N6^ii—Cd1—O4^i	88.75 (17)	H9A—C9—H9B	108.3
O1—Cd1—O4^i	151.09 (14)	O4—C10—O3	121.1 (5)
N1—Cd1—O4^i	81.66 (15)	O4—C10—C9	121.0 (5)
O3^iii—Cd1—O4^i	121.38 (14)	O3—C10—C9	117.9 (5)
O2—Cd1—O4^i	96.67 (14)	N2—C11—N1	114.8 (6)
C1—O1—Cd1	93.9 (3)	N2—C11—H11	122.6
C1—O2—Cd1	88.6 (3)	N1—C11—H11	122.6
C10—O3—Cd1^iv	97.9 (3)	N3—C12—N1	110.2 (5)
C10—O3—Cd1^iii	150.5 (4)	N3—C12—H12	124.9
Cd1^iv—O3—Cd1^iii	111.01 (16)	N1—C12—H12	124.9
C10—O4—Cd1^iv	87.9 (3)	N3—C13—C14	110.5 (5)
C12—N1—C11	102.7 (5)	N3—C13—H13A	109.6
C12—N1—Cd1	129.7 (4)	C14—C13—H13A	109.6
C11—N1—Cd1	127.3 (4)	N3—C13—H13B	109.6
C11—N2—N3	102.3 (5)	C14—C13—H13B	109.6
C12—N3—N2	110.0 (5)	H13A—C13—H13B	108.1
C12—N3—C13	129.4 (5)	C13—C14—C15	113.2 (5)
N2—N3—C13	120.6 (5)	C13—C14—H14A	108.9
C17—N4—N5	110.0 (5)	C15—C14—H14A	108.9
C17—N4—C16	128.2 (6)	C13—C14—H14B	108.9
N5—N4—C16	121.5 (5)	C15—C14—H14B	108.9
C18—N5—N4	102.4 (5)	H14A—C14—H14B	107.7
C17—N6—C18	103.1 (5)	C16—C15—C14	108.6 (5)
C17—N6—Cd1^v	128.5 (4)	C16—C15—H15A	110.0
C18—N6—Cd1^v	127.8 (4)	C14—C15—H15A	110.0
O2—C1—O1	122.9 (5)	C16—C15—H15B	110.0
O2—C1—C2	119.0 (5)	C14—C15—H15B	110.0
O1—C1—C2	118.0 (5)	H15A—C15—H15B	108.4
C3—C2—C1	109.1 (5)	N4—C16—C15	114.0 (5)
C3—C2—H2A	109.9	N4—C16—H16A	108.7
C1—C2—H2A	109.9	C15—C16—H16A	108.7
C3—C2—H2B	109.9	N4—C16—H16B	108.7
C1—C2—H2B	109.9	C15—C16—H16B	108.7
H2A—C2—H2B	108.3	H16A—C16—H16B	107.6
C4—C3—C8	117.4 (5)	N6—C17—N4	109.9 (6)
C4—C3—C2	121.1 (5)	N6—C17—H17	125.1
C8—C3—C2	121.3 (5)	N4—C17—H17	125.1
C3—C4—C5	121.3 (6)	N5—C18—N6	114.6 (6)
C3—C4—H4	119.4	N5—C18—H18	122.7
C5—C4—H4	119.4	N6—C18—H18	122.7
C6—C5—C4	121.0 (6)
O3^i—Cd1—O1—C1	−172.3 (3)	C4—C5—C6—C7	−0.5 (10)
N6^ii—Cd1—O1—C1	−86.8 (3)	C4—C5—C6—C9	−178.7 (7)
N1—Cd1—O1—C1	78.1 (3)	C5—C6—C7—C8	−0.5 (9)
O3^iii—Cd1—O1—C1	174.8 (3)	C9—C6—C7—C8	177.7 (6)
O2—Cd1—O1—C1	−2.0 (3)	C6—C7—C8—C3	0.7 (10)
O4^i—Cd1—O1—C1	−0.7 (5)	C4—C3—C8—C7	0.1 (9)
O3^i—Cd1—O2—C1	174.3 (3)	C2—C3—C8—C7	175.1 (6)
N6^ii—Cd1—O2—C1	94.5 (3)	C7—C6—C9—C10	−81.9 (7)
O1—Cd1—O2—C1	2.0 (3)	C5—C6—C9—C10	96.3 (6)
N1—Cd1—O2—C1	−96.5 (3)	Cd1^iv—O4—C10—O3	−4.3 (5)
O3^iii—Cd1—O2—C1	−3.2 (4)	Cd1^iv—O4—C10—C9	174.6 (4)
O4^i—Cd1—O2—C1	−177.4 (3)	Cd1^iv—O3—C10—O4	4.8 (6)
O3^i—Cd1—N1—C12	172.6 (5)	Cd1^iii—O3—C10—O4	−163.3 (5)
N6^ii—Cd1—N1—C12	69.2 (9)	Cd1^iv—O3—C10—C9	−174.1 (4)
O1—Cd1—N1—C12	−30.2 (5)	Cd1^iii—O3—C10—C9	17.8 (10)
O3^iii—Cd1—N1—C12	−118.0 (5)	C6—C9—C10—O4	−94.4 (6)
O2—Cd1—N1—C12	23.5 (5)	C6—C9—C10—O3	84.5 (6)
O4^i—Cd1—N1—C12	121.1 (5)	N3—N2—C11—N1	−1.4 (8)
O3^i—Cd1—N1—C11	0.4 (5)	C12—N1—C11—N2	1.0 (8)
N6^ii—Cd1—N1—C11	−103.1 (8)	Cd1—N1—C11—N2	174.9 (4)
O1—Cd1—N1—C11	157.6 (5)	N2—N3—C12—N1	−0.7 (7)
O3^iii—Cd1—N1—C11	69.8 (5)	C13—N3—C12—N1	−177.4 (5)
O2—Cd1—N1—C11	−148.7 (5)	C11—N1—C12—N3	−0.2 (7)
O4^i—Cd1—N1—C11	−51.1 (5)	Cd1—N1—C12—N3	−173.8 (4)
C11—N2—N3—C12	1.2 (7)	C12—N3—C13—C14	95.7 (7)
C11—N2—N3—C13	178.3 (5)	N2—N3—C13—C14	−80.8 (6)
C17—N4—N5—C18	−0.4 (7)	N3—C13—C14—C15	169.5 (5)
C16—N4—N5—C18	173.8 (6)	C13—C14—C15—C16	−178.6 (5)
Cd1—O2—C1—O1	−3.6 (5)	C17—N4—C16—C15	−102.8 (7)
Cd1—O2—C1—C2	173.2 (4)	N5—N4—C16—C15	84.0 (7)
Cd1—O1—C1—O2	3.8 (5)	C14—C15—C16—N4	−169.9 (5)
Cd1—O1—C1—C2	−173.0 (4)	C18—N6—C17—N4	0.6 (7)
O2—C1—C2—C3	−92.1 (6)	Cd1^v—N6—C17—N4	172.1 (4)
O1—C1—C2—C3	84.9 (6)	N5—N4—C17—N6	−0.1 (7)
C1—C2—C3—C4	101.1 (7)	C16—N4—C17—N6	−173.9 (6)
C1—C2—C3—C8	−73.7 (7)	N4—N5—C18—N6	0.8 (7)
C8—C3—C4—C5	−1.2 (11)	C17—N6—C18—N5	−0.9 (8)
C2—C3—C4—C5	−176.1 (7)	Cd1^v—N6—C18—N5	−172.5 (4)
C3—C4—C5—C6	1.3 (12)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C16—H16A···O1^iii	0.97	2.60	3.563 (8)	175
C13—H13B···O2^vi	0.97	2.34	3.288 (7)	165
C7—H7···O1^iii	0.93	2.55	3.380 (7)	149
C2—H2A···O2^vii	0.97	2.59	3.552 (8)	169

Symmetry codes: (iii) −x+2, −y+1, −z; (vi) −x+2, −y, −z; (vii) −x+3, −y, −z.