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In the title mixed-ligand metal-organic polymeric compound, {[Zn(C10H8O4)(C12H14N6)]·H2O}n, the asymmetric unit con­tains a divalent ZnII cation lying on a twofold axis, one half of a fully deprotonated benzene-1,4-di­acetate (PBEA) ligand, one half of a 1,4-bis­[(1H-1,2,4-triazol-1-yl)methyl]benzene (BTX) ligand and a water molecule, also lying on a twofold axis. Each ZnII centre is surrounded by two O-donor atoms from monodentate carboxyl­ate groups belonging to two different PBEA2- ligands and by two triazole N-donor atoms from two different BTX ligands. Single-crystal X-ray diffraction analysis revealed that the compound has a fivefold inter­penetrating diamondoid three-dimensional metal-organic framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229613033305/qs3033sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229613033305/qs3033Isup2.hkl
Contains datablock I

CCDC reference: 975731

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: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Poly[[(µ2-benzene-1,4-diacetato-κ2O:O){µ2-1,4-bis[(1H-1,2,4-triazol-1-yl)methyl]benzene-κ2N4:N4'}zinc(II)] monohydrate] top
Crystal data top
[Zn(C10H8O4)(C12H14N6)]·H2OF(000) = 1064
Mr = 515.85Dx = 1.503 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2832 reflections
a = 14.824 (2) Åθ = 2.3–22.8°
b = 17.755 (2) ŵ = 1.13 mm1
c = 9.8630 (14) ÅT = 296 K
β = 118.615 (2)°Block, colourless
V = 2278.9 (5) Å30.21 × 0.19 × 0.17 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
2103 independent reflections
Radiation source: fine-focus sealed tube1740 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.044
φ and ω scansθmax = 25.5°, θmin = 1.9°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1717
Tmin = 0.790, Tmax = 0.826k = 2121
8145 measured reflectionsl = 1111
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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0359P)2 + 1.0515P]
where P = (Fo2 + 2Fc2)/3
2103 reflections(Δ/σ)max < 0.001
155 parametersΔρmax = 0.32 e Å3
0 restraintsΔρmin = 0.32 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*/UeqOcc. (<1)
Zn10.00000.32102 (2)0.25000.02966 (15)
O10.06448 (16)0.24987 (11)0.0819 (2)0.0517 (5)
O20.09822 (18)0.33641 (12)0.0958 (2)0.0601 (6)
N10.10571 (15)0.39532 (12)0.2580 (2)0.0326 (5)
N20.19119 (18)0.47834 (14)0.1929 (3)0.0478 (6)
N30.21812 (16)0.48481 (13)0.3447 (3)0.0395 (6)
C20.1228 (2)0.42483 (17)0.1454 (3)0.0433 (7)
H20.08870.40830.04340.052*
C10.16708 (19)0.43533 (15)0.3809 (3)0.0367 (6)
H10.17330.42940.47870.044*
C30.2945 (2)0.54076 (18)0.4423 (4)0.0547 (9)
H3A0.29380.54490.53990.066*
H3B0.27640.58950.39190.066*
C40.4012 (2)0.51942 (18)0.4725 (3)0.0454 (7)
C50.4475 (2)0.45430 (19)0.5490 (4)0.0530 (8)
H50.41230.42260.58270.064*
C60.4547 (2)0.56539 (18)0.4227 (4)0.0532 (8)
H60.42490.60970.36990.064*
C70.1040 (2)0.27247 (17)0.0576 (3)0.0369 (6)
C80.1606 (3)0.21106 (19)0.1745 (3)0.0645 (10)
H8A0.11320.16960.15500.077*
H8B0.21540.19250.15630.077*
C90.2066 (2)0.23223 (15)0.3426 (3)0.0420 (7)
C110.1488 (2)0.23107 (18)0.4178 (3)0.0529 (8)
H110.07960.21820.36310.063*
C100.3087 (2)0.25139 (16)0.4278 (3)0.0498 (8)
H100.34980.25250.38010.060*
O30.50000.0855 (2)0.25000.0775 (10)
H3D0.52650.11350.20840.093*0.50
H3C0.47360.11350.29160.093*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0293 (2)0.0326 (3)0.0232 (2)0.0000.00951 (17)0.000
O10.0675 (14)0.0458 (13)0.0222 (10)0.0056 (10)0.0057 (10)0.0037 (9)
O20.0936 (17)0.0429 (14)0.0381 (12)0.0182 (12)0.0269 (12)0.0068 (10)
N10.0310 (11)0.0386 (13)0.0279 (12)0.0015 (10)0.0139 (10)0.0022 (10)
N20.0535 (15)0.0544 (17)0.0399 (15)0.0091 (13)0.0259 (12)0.0022 (12)
N30.0369 (12)0.0408 (14)0.0457 (14)0.0101 (10)0.0238 (11)0.0096 (11)
C20.0406 (16)0.055 (2)0.0315 (16)0.0092 (14)0.0153 (13)0.0012 (14)
C10.0355 (14)0.0450 (18)0.0330 (15)0.0053 (13)0.0191 (13)0.0069 (13)
C30.0524 (19)0.050 (2)0.070 (2)0.0226 (16)0.0360 (17)0.0253 (17)
C40.0433 (16)0.050 (2)0.0477 (18)0.0225 (15)0.0254 (15)0.0203 (15)
C50.0524 (19)0.061 (2)0.057 (2)0.0250 (17)0.0350 (17)0.0084 (17)
C60.0561 (19)0.050 (2)0.057 (2)0.0165 (16)0.0293 (17)0.0068 (16)
C70.0376 (15)0.0403 (18)0.0267 (15)0.0064 (13)0.0105 (12)0.0030 (13)
C80.093 (3)0.050 (2)0.0246 (17)0.0244 (19)0.0072 (17)0.0000 (15)
C90.0549 (18)0.0326 (16)0.0217 (14)0.0159 (14)0.0049 (13)0.0049 (12)
C110.0375 (16)0.061 (2)0.0406 (18)0.0019 (15)0.0030 (14)0.0038 (16)
C100.056 (2)0.053 (2)0.0391 (18)0.0070 (16)0.0220 (16)0.0035 (14)
O30.112 (3)0.073 (2)0.067 (2)0.0000.057 (2)0.000
Geometric parameters (Å, º) top
Zn1—O11.9340 (18)C4—C61.382 (4)
Zn1—O1i1.9340 (18)C5—C6ii1.383 (4)
Zn1—N1i2.021 (2)C5—H50.9300
Zn1—N12.021 (2)C6—C5ii1.383 (4)
O1—C71.275 (3)C6—H60.9300
O2—C71.212 (3)C7—C81.515 (4)
N1—C11.321 (3)C8—C91.507 (4)
N1—C21.357 (3)C8—H8A0.9700
N2—C21.302 (3)C8—H8B0.9700
N2—N31.357 (3)C9—C111.376 (4)
N3—C11.315 (3)C9—C101.377 (4)
N3—C31.467 (3)C11—C10iii1.377 (4)
C2—H20.9300C11—H110.9300
C1—H10.9300C10—C11iii1.377 (4)
C3—C41.511 (4)C10—H100.9300
C3—H3A0.9700O3—H3D0.8499
C3—H3B0.9700O3—H3C0.8499
C4—C51.372 (4)
O1—Zn1—O1i98.44 (11)C5—C4—C3121.4 (3)
O1—Zn1—N1i109.71 (8)C6—C4—C3120.5 (3)
O1i—Zn1—N1i121.04 (8)C4—C5—C6ii121.6 (3)
O1—Zn1—N1121.04 (8)C4—C5—H5119.2
O1i—Zn1—N1109.71 (8)C6ii—C5—H5119.2
N1i—Zn1—N198.49 (12)C4—C6—C5ii120.2 (3)
C7—O1—Zn1120.17 (18)C4—C6—H6119.9
C1—N1—C2103.1 (2)C5ii—C6—H6119.9
C1—N1—Zn1124.57 (17)O2—C7—O1124.5 (3)
C2—N1—Zn1131.69 (18)O2—C7—C8122.2 (2)
C2—N2—N3103.1 (2)O1—C7—C8113.3 (2)
C1—N3—N2109.8 (2)C9—C8—C7116.9 (3)
C1—N3—C3129.6 (2)C9—C8—H8A108.1
N2—N3—C3120.6 (2)C7—C8—H8A108.1
N2—C2—N1113.9 (2)C9—C8—H8B108.1
N2—C2—H2123.1C7—C8—H8B108.1
N1—C2—H2123.1H8A—C8—H8B107.3
N3—C1—N1110.1 (2)C11—C9—C10117.5 (3)
N3—C1—H1125.0C11—C9—C8121.2 (3)
N1—C1—H1125.0C10—C9—C8121.2 (3)
N3—C3—C4111.4 (2)C9—C11—C10iii121.3 (3)
N3—C3—H3A109.3C9—C11—H11119.3
C4—C3—H3A109.3C10iii—C11—H11119.3
N3—C3—H3B109.3C11iii—C10—C9121.2 (3)
C4—C3—H3B109.3C11iii—C10—H10119.4
H3A—C3—H3B108.0C9—C10—H10119.4
C5—C4—C6118.2 (3)H3D—O3—H3C108.6
Symmetry codes: (i) x, y, z+1/2; (ii) x+1, y+1, z+1; (iii) x1/2, y+1/2, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2—H2···O3iv0.932.543.428 (3)159
C1—H1···N2v0.932.593.301 (3)134
C1—H1···O2i0.932.563.270 (3)134
O3—H3D···O2iv0.852.072.911 (3)170
O3—H3C···O2vi0.852.072.911 (3)170
Symmetry codes: (i) x, y, z+1/2; (iv) x+1/2, y+1/2, z; (v) x, y+1, z+1/2; (vi) x+1/2, y+1/2, z+1/2.
 

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