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The title compound, [Cd(C10H8O4)(C8H12N6)]n, crystallizes with an asymmetric unit comprising a divalent CdII atom, a benzene-1,4-diacetate (PBEA2-) 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 PBEA2- 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270111016507/wq3002sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270111016507/wq3002Isup2.hkl
Contains datablock I

CCDC reference: 833392

Computing details top

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)] top
Crystal data top
[Cd(C10H8O4)(C8H12N6)]Z = 2
Mr = 496.81F(000) = 500
Triclinic, P1Dx = 1.739 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.7900 (13) ÅCell parameters from 4247 reflections
b = 10.1129 (13) Åθ = 2.2–27.4°
c = 11.2737 (14) ŵ = 1.19 mm1
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) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
3337 independent reflections
Radiation source: fine-focus sealed tube3089 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.075
φ and ω scansθmax = 25.0°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1111
Tmin = 0.779, Tmax = 0.798k = 129
4728 measured reflectionsl = 1213
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122H-atom parameters constrained
S = 1.22 w = 1/[σ2(Fo2) + (0.0462P)2 + 3.0742P]
where P = (Fo2 + 2Fc2)/3
3265 reflections(Δ/σ)max = 0.001
262 parametersΔρmax = 1.10 e Å3
0 restraintsΔρmin = 0.81 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cd11.13647 (4)0.33545 (4)0.34685 (3)0.02609 (16)
O11.2462 (5)0.3955 (5)0.2041 (4)0.0379 (9)
O21.3114 (5)0.1453 (5)0.1506 (4)0.0407 (10)
O31.0003 (5)0.3879 (5)0.4647 (4)0.0407 (10)
O41.0960 (5)0.1384 (5)0.5857 (4)0.0444 (10)
N10.9589 (5)0.2805 (6)0.2097 (5)0.0350 (11)
N20.7533 (6)0.2353 (7)0.1462 (6)0.0470 (13)
N30.8471 (5)0.1967 (6)0.0413 (5)0.0326 (10)
N40.4853 (5)0.3370 (6)0.3898 (5)0.0373 (11)
N50.5670 (6)0.3171 (7)0.4941 (5)0.0465 (13)
N60.3429 (5)0.3178 (6)0.5428 (5)0.0379 (11)
C11.3140 (6)0.2558 (6)0.1284 (5)0.0287 (11)
C21.3963 (6)0.2209 (7)0.0010 (6)0.0374 (13)
H2A1.47600.12040.02900.045*
H2B1.43790.29920.01440.045*
C31.2904 (6)0.2204 (7)0.1007 (5)0.0313 (11)
C41.2872 (8)0.0828 (7)0.1955 (7)0.0500 (17)
H41.35510.01120.20020.060*
C51.1846 (8)0.0819 (7)0.2838 (6)0.0469 (16)
H51.18620.01240.34780.056*
C61.0797 (6)0.2198 (6)0.2780 (5)0.0300 (11)
C71.0819 (7)0.3571 (7)0.1822 (6)0.0367 (13)
H71.01220.45110.17570.044*
C81.1855 (7)0.3577 (7)0.0957 (6)0.0381 (13)
H81.18480.45220.03280.046*
C90.9692 (6)0.2208 (7)0.3754 (5)0.0322 (12)
H9A0.95570.12210.41170.039*
H9B0.87510.30250.33220.039*
C101.0257 (6)0.2482 (6)0.4835 (5)0.0282 (11)
C110.8269 (7)0.2828 (8)0.2443 (6)0.0404 (14)
H110.79100.31540.33070.048*
C120.9670 (6)0.2249 (7)0.0805 (6)0.0356 (13)
H121.04570.20820.02540.043*
C130.8052 (7)0.1402 (7)0.0923 (6)0.0360 (13)
H13A0.89310.08220.15530.043*
H13B0.75390.07100.10110.043*
C140.7072 (6)0.2754 (6)0.1201 (5)0.0303 (11)
H14A0.62990.34400.04740.036*
H14B0.76470.33390.12610.036*
C150.6369 (6)0.2250 (7)0.2463 (5)0.0329 (12)
H15A0.57950.16570.24210.039*
H15B0.71280.15980.32040.039*
C160.5390 (7)0.3689 (8)0.2622 (6)0.0434 (15)
H16A0.59310.43680.24880.052*
H16B0.45520.42410.19490.052*
C170.3527 (7)0.3373 (8)0.4202 (6)0.0413 (14)
H170.27810.34940.36350.050*
C180.4756 (7)0.3075 (8)0.5830 (6)0.0410 (14)
H180.50060.29460.66680.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0256 (2)0.0365 (2)0.0201 (2)0.01368 (16)0.00733 (14)0.01408 (16)
O10.041 (2)0.040 (2)0.030 (2)0.0110 (18)0.0005 (17)0.0151 (18)
O20.047 (2)0.040 (2)0.038 (2)0.0176 (19)0.0009 (18)0.0166 (18)
O30.049 (2)0.032 (2)0.039 (2)0.0098 (18)0.0078 (19)0.0170 (18)
O40.062 (3)0.039 (2)0.031 (2)0.017 (2)0.000 (2)0.0143 (19)
N10.036 (3)0.045 (3)0.035 (3)0.023 (2)0.017 (2)0.022 (2)
N20.039 (3)0.073 (4)0.043 (3)0.031 (3)0.014 (2)0.029 (3)
N30.034 (2)0.041 (3)0.032 (3)0.020 (2)0.015 (2)0.020 (2)
N40.033 (3)0.045 (3)0.031 (3)0.013 (2)0.013 (2)0.014 (2)
N50.034 (3)0.065 (4)0.039 (3)0.018 (3)0.012 (2)0.022 (3)
N60.032 (2)0.050 (3)0.033 (3)0.015 (2)0.014 (2)0.018 (2)
C10.022 (2)0.041 (3)0.028 (3)0.014 (2)0.009 (2)0.017 (2)
C20.030 (3)0.049 (3)0.034 (3)0.012 (3)0.002 (2)0.020 (3)
C30.035 (3)0.039 (3)0.024 (3)0.014 (2)0.002 (2)0.016 (2)
C40.059 (4)0.034 (3)0.043 (4)0.005 (3)0.018 (3)0.014 (3)
C50.065 (4)0.029 (3)0.040 (3)0.013 (3)0.021 (3)0.011 (3)
C60.039 (3)0.033 (3)0.025 (3)0.016 (2)0.003 (2)0.018 (2)
C70.049 (3)0.030 (3)0.030 (3)0.011 (3)0.010 (2)0.015 (2)
C80.051 (4)0.034 (3)0.032 (3)0.022 (3)0.013 (3)0.012 (2)
C90.039 (3)0.038 (3)0.027 (3)0.022 (2)0.008 (2)0.015 (2)
C100.027 (3)0.036 (3)0.025 (3)0.014 (2)0.008 (2)0.015 (2)
C110.039 (3)0.060 (4)0.031 (3)0.023 (3)0.009 (2)0.023 (3)
C120.034 (3)0.050 (3)0.033 (3)0.022 (3)0.014 (2)0.022 (3)
C130.043 (3)0.042 (3)0.029 (3)0.024 (3)0.016 (2)0.015 (2)
C140.031 (3)0.041 (3)0.024 (3)0.019 (2)0.012 (2)0.015 (2)
C150.034 (3)0.044 (3)0.029 (3)0.022 (3)0.012 (2)0.017 (2)
C160.042 (3)0.051 (4)0.033 (3)0.015 (3)0.020 (3)0.016 (3)
C170.032 (3)0.058 (4)0.039 (3)0.019 (3)0.014 (3)0.024 (3)
C180.038 (3)0.054 (4)0.032 (3)0.015 (3)0.010 (2)0.020 (3)
Geometric parameters (Å, º) top
Cd1—O3i2.317 (4)C2—H2B0.9700
Cd1—N6ii2.326 (4)C3—C41.382 (9)
Cd1—O12.342 (4)C3—C81.387 (8)
Cd1—N12.348 (4)C4—C51.388 (9)
Cd1—O3iii2.425 (4)C4—H40.9300
Cd1—O22.459 (4)C5—C61.388 (8)
Cd1—O4i2.551 (4)C5—H50.9300
O1—C11.254 (7)C6—C71.380 (8)
O2—C11.248 (7)C6—C91.514 (7)
O3—C101.272 (7)C7—C81.381 (9)
O3—Cd1iv2.317 (4)C7—H70.9300
O3—Cd1iii2.425 (4)C8—H80.9300
O4—C101.233 (7)C9—C101.516 (8)
O4—Cd1iv2.551 (4)C9—H9A0.9700
N1—C121.327 (8)C9—H9B0.9700
N1—C111.353 (8)C11—H110.9300
N2—C111.315 (8)C12—H120.9300
N2—N31.360 (7)C13—C141.513 (8)
N3—C121.324 (7)C13—H13A0.9700
N3—C131.479 (7)C13—H13B0.9700
N4—C171.330 (8)C14—C151.532 (7)
N4—N51.351 (8)C14—H14A0.9700
N4—C161.463 (7)C14—H14B0.9700
N5—C181.316 (8)C15—C161.512 (8)
N6—C171.320 (8)C15—H15A0.9700
N6—C181.346 (8)C15—H15B0.9700
N6—Cd1v2.326 (4)C16—H16A0.9700
C1—C21.520 (8)C16—H16B0.9700
C2—C31.516 (8)C17—H170.9300
C2—H2A0.9700C18—H180.9300
O3i—Cd1—N6ii88.86 (17)C6—C5—H5119.5
O3i—Cd1—O1155.77 (14)C4—C5—H5119.5
N6ii—Cd1—O189.25 (17)C7—C6—C5117.7 (5)
O3i—Cd1—N194.83 (17)C7—C6—C9120.8 (5)
N6ii—Cd1—N1164.62 (18)C5—C6—C9121.5 (5)
O1—Cd1—N193.34 (16)C6—C7—C8121.2 (5)
O3i—Cd1—O3iii68.99 (16)C6—C7—H7119.4
N6ii—Cd1—O3iii98.41 (17)C8—C7—H7119.4
O1—Cd1—O3iii87.43 (14)C7—C8—C3121.4 (5)
N1—Cd1—O3iii96.85 (16)C7—C8—H8119.3
O3i—Cd1—O2149.26 (14)C3—C8—H8119.3
N6ii—Cd1—O285.30 (17)C6—C9—C10108.9 (4)
O1—Cd1—O254.43 (14)C6—C9—H9A109.9
N1—Cd1—O283.91 (17)C10—C9—H9A109.9
O3iii—Cd1—O2141.74 (13)C6—C9—H9B109.9
O3i—Cd1—O4i52.98 (14)C10—C9—H9B109.9
N6ii—Cd1—O4i88.75 (17)H9A—C9—H9B108.3
O1—Cd1—O4i151.09 (14)O4—C10—O3121.1 (5)
N1—Cd1—O4i81.66 (15)O4—C10—C9121.0 (5)
O3iii—Cd1—O4i121.38 (14)O3—C10—C9117.9 (5)
O2—Cd1—O4i96.67 (14)N2—C11—N1114.8 (6)
C1—O1—Cd193.9 (3)N2—C11—H11122.6
C1—O2—Cd188.6 (3)N1—C11—H11122.6
C10—O3—Cd1iv97.9 (3)N3—C12—N1110.2 (5)
C10—O3—Cd1iii150.5 (4)N3—C12—H12124.9
Cd1iv—O3—Cd1iii111.01 (16)N1—C12—H12124.9
C10—O4—Cd1iv87.9 (3)N3—C13—C14110.5 (5)
C12—N1—C11102.7 (5)N3—C13—H13A109.6
C12—N1—Cd1129.7 (4)C14—C13—H13A109.6
C11—N1—Cd1127.3 (4)N3—C13—H13B109.6
C11—N2—N3102.3 (5)C14—C13—H13B109.6
C12—N3—N2110.0 (5)H13A—C13—H13B108.1
C12—N3—C13129.4 (5)C13—C14—C15113.2 (5)
N2—N3—C13120.6 (5)C13—C14—H14A108.9
C17—N4—N5110.0 (5)C15—C14—H14A108.9
C17—N4—C16128.2 (6)C13—C14—H14B108.9
N5—N4—C16121.5 (5)C15—C14—H14B108.9
C18—N5—N4102.4 (5)H14A—C14—H14B107.7
C17—N6—C18103.1 (5)C16—C15—C14108.6 (5)
C17—N6—Cd1v128.5 (4)C16—C15—H15A110.0
C18—N6—Cd1v127.8 (4)C14—C15—H15A110.0
O2—C1—O1122.9 (5)C16—C15—H15B110.0
O2—C1—C2119.0 (5)C14—C15—H15B110.0
O1—C1—C2118.0 (5)H15A—C15—H15B108.4
C3—C2—C1109.1 (5)N4—C16—C15114.0 (5)
C3—C2—H2A109.9N4—C16—H16A108.7
C1—C2—H2A109.9C15—C16—H16A108.7
C3—C2—H2B109.9N4—C16—H16B108.7
C1—C2—H2B109.9C15—C16—H16B108.7
H2A—C2—H2B108.3H16A—C16—H16B107.6
C4—C3—C8117.4 (5)N6—C17—N4109.9 (6)
C4—C3—C2121.1 (5)N6—C17—H17125.1
C8—C3—C2121.3 (5)N4—C17—H17125.1
C3—C4—C5121.3 (6)N5—C18—N6114.6 (6)
C3—C4—H4119.4N5—C18—H18122.7
C5—C4—H4119.4N6—C18—H18122.7
C6—C5—C4121.0 (6)
O3i—Cd1—O1—C1172.3 (3)C4—C5—C6—C70.5 (10)
N6ii—Cd1—O1—C186.8 (3)C4—C5—C6—C9178.7 (7)
N1—Cd1—O1—C178.1 (3)C5—C6—C7—C80.5 (9)
O3iii—Cd1—O1—C1174.8 (3)C9—C6—C7—C8177.7 (6)
O2—Cd1—O1—C12.0 (3)C6—C7—C8—C30.7 (10)
O4i—Cd1—O1—C10.7 (5)C4—C3—C8—C70.1 (9)
O3i—Cd1—O2—C1174.3 (3)C2—C3—C8—C7175.1 (6)
N6ii—Cd1—O2—C194.5 (3)C7—C6—C9—C1081.9 (7)
O1—Cd1—O2—C12.0 (3)C5—C6—C9—C1096.3 (6)
N1—Cd1—O2—C196.5 (3)Cd1iv—O4—C10—O34.3 (5)
O3iii—Cd1—O2—C13.2 (4)Cd1iv—O4—C10—C9174.6 (4)
O4i—Cd1—O2—C1177.4 (3)Cd1iv—O3—C10—O44.8 (6)
O3i—Cd1—N1—C12172.6 (5)Cd1iii—O3—C10—O4163.3 (5)
N6ii—Cd1—N1—C1269.2 (9)Cd1iv—O3—C10—C9174.1 (4)
O1—Cd1—N1—C1230.2 (5)Cd1iii—O3—C10—C917.8 (10)
O3iii—Cd1—N1—C12118.0 (5)C6—C9—C10—O494.4 (6)
O2—Cd1—N1—C1223.5 (5)C6—C9—C10—O384.5 (6)
O4i—Cd1—N1—C12121.1 (5)N3—N2—C11—N11.4 (8)
O3i—Cd1—N1—C110.4 (5)C12—N1—C11—N21.0 (8)
N6ii—Cd1—N1—C11103.1 (8)Cd1—N1—C11—N2174.9 (4)
O1—Cd1—N1—C11157.6 (5)N2—N3—C12—N10.7 (7)
O3iii—Cd1—N1—C1169.8 (5)C13—N3—C12—N1177.4 (5)
O2—Cd1—N1—C11148.7 (5)C11—N1—C12—N30.2 (7)
O4i—Cd1—N1—C1151.1 (5)Cd1—N1—C12—N3173.8 (4)
C11—N2—N3—C121.2 (7)C12—N3—C13—C1495.7 (7)
C11—N2—N3—C13178.3 (5)N2—N3—C13—C1480.8 (6)
C17—N4—N5—C180.4 (7)N3—C13—C14—C15169.5 (5)
C16—N4—N5—C18173.8 (6)C13—C14—C15—C16178.6 (5)
Cd1—O2—C1—O13.6 (5)C17—N4—C16—C15102.8 (7)
Cd1—O2—C1—C2173.2 (4)N5—N4—C16—C1584.0 (7)
Cd1—O1—C1—O23.8 (5)C14—C15—C16—N4169.9 (5)
Cd1—O1—C1—C2173.0 (4)C18—N6—C17—N40.6 (7)
O2—C1—C2—C392.1 (6)Cd1v—N6—C17—N4172.1 (4)
O1—C1—C2—C384.9 (6)N5—N4—C17—N60.1 (7)
C1—C2—C3—C4101.1 (7)C16—N4—C17—N6173.9 (6)
C1—C2—C3—C873.7 (7)N4—N5—C18—N60.8 (7)
C8—C3—C4—C51.2 (11)C17—N6—C18—N50.9 (8)
C2—C3—C4—C5176.1 (7)Cd1v—N6—C18—N5172.5 (4)
C3—C4—C5—C61.3 (12)
Symmetry codes: (i) x, y, z1; (ii) x+1, y, z1; (iii) x+2, y+1, z; (iv) x, y, z+1; (v) x1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C16—H16A···O1iii0.972.603.563 (8)175
C13—H13B···O2vi0.972.343.288 (7)165
C7—H7···O1iii0.932.553.380 (7)149
C2—H2A···O2vii0.972.593.552 (8)169
Symmetry codes: (iii) x+2, y+1, z; (vi) x+2, y, z; (vii) x+3, y, z.
 

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