A fivefold inter­penetrating diamond­oid three-dimensional metal-organic framework constructed from benzene-1,4-di­acetic acid and flexible triazole derivatives: poly[[([mu]₂-benzene-1,4-di­acetato-[kappa]²O:O){[mu]₂-1,4-bis­[(1H-1,2,4-triazol-1-yl)methyl]benzene-[kappa]²N⁴:N^4'}zinc(II)] monohydrate]

In the title mixed-ligand metal-organic polymeric compound, {[Zn(C₁₀H₈O₄)(C₁₂H₁₄N₆)]·H₂O}_n, the asymmetric unit con­tains a divalent Zn^II 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 Zn^II centre is surrounded by two O-donor atoms from monodentate carboxyl­ate groups belonging to two different PBEA^2- 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.

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: 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:N^4'}zinc(II)] monohydrate]

Crystal data

[Zn(C10H8O4)(C12H14N6)]·H2O	F(000) = 1064
Mr = 515.85	Dx = 1.503 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 2832 reflections
a = 14.824 (2) Å	θ = 2.3–22.8°
b = 17.755 (2) Å	µ = 1.13 mm^−1
c = 9.8630 (14) Å	T = 296 K
β = 118.615 (2)°	Block, colourless
V = 2278.9 (5) Å^3	0.21 × 0.19 × 0.17 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	2103 independent reflections
Radiation source: fine-focus sealed tube	1740 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
φ and ω scans	θmax = 25.5°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −17→17
Tmin = 0.790, Tmax = 0.826	k = −21→21
8145 measured reflections	l = −11→11

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.082	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0359P)^2 + 1.0515P] where P = (Fo^2 + 2Fc^2)/3
2103 reflections	(Δ/σ)max < 0.001
155 parameters	Δρmax = 0.32 e Å^−3
0 restraints	Δρmin = −0.32 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	Occ. (<1)
Zn1	0.0000	0.32102 (2)	0.2500	0.02966 (15)
O1	−0.06448 (16)	0.24987 (11)	0.0819 (2)	0.0517 (5)
O2	−0.09822 (18)	0.33641 (12)	−0.0958 (2)	0.0601 (6)
N1	0.10571 (15)	0.39532 (12)	0.2580 (2)	0.0326 (5)
N2	0.19119 (18)	0.47834 (14)	0.1929 (3)	0.0478 (6)
N3	0.21812 (16)	0.48481 (13)	0.3447 (3)	0.0395 (6)
C2	0.1228 (2)	0.42483 (17)	0.1454 (3)	0.0433 (7)
H2	0.0887	0.4083	0.0434	0.052*
C1	0.16708 (19)	0.43533 (15)	0.3809 (3)	0.0367 (6)
H1	0.1733	0.4294	0.4787	0.044*
C3	0.2945 (2)	0.54076 (18)	0.4423 (4)	0.0547 (9)
H3A	0.2938	0.5449	0.5399	0.066*
H3B	0.2764	0.5895	0.3919	0.066*
C4	0.4012 (2)	0.51942 (18)	0.4725 (3)	0.0454 (7)
C5	0.4475 (2)	0.45430 (19)	0.5490 (4)	0.0530 (8)
H5	0.4123	0.4226	0.5827	0.064*
C6	0.4547 (2)	0.56539 (18)	0.4227 (4)	0.0532 (8)
H6	0.4249	0.6097	0.3699	0.064*
C7	−0.1040 (2)	0.27247 (17)	−0.0576 (3)	0.0369 (6)
C8	−0.1606 (3)	0.21106 (19)	−0.1745 (3)	0.0645 (10)
H8A	−0.1132	0.1696	−0.1550	0.077*
H8B	−0.2154	0.1925	−0.1563	0.077*
C9	−0.2066 (2)	0.23223 (15)	−0.3426 (3)	0.0420 (7)
C11	−0.1488 (2)	0.23107 (18)	−0.4178 (3)	0.0529 (8)
H11	−0.0796	0.2182	−0.3631	0.063*
C10	−0.3087 (2)	0.25139 (16)	−0.4278 (3)	0.0498 (8)
H10	−0.3498	0.2525	−0.3801	0.060*
O3	0.5000	0.0855 (2)	0.2500	0.0775 (10)
H3D	0.5265	0.1135	0.2084	0.093*	0.50
H3C	0.4736	0.1135	0.2916	0.093*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0293 (2)	0.0326 (3)	0.0232 (2)	0.000	0.00951 (17)	0.000
O1	0.0675 (14)	0.0458 (13)	0.0222 (10)	−0.0056 (10)	0.0057 (10)	−0.0037 (9)
O2	0.0936 (17)	0.0429 (14)	0.0381 (12)	−0.0182 (12)	0.0269 (12)	−0.0068 (10)
N1	0.0310 (11)	0.0386 (13)	0.0279 (12)	−0.0015 (10)	0.0139 (10)	−0.0022 (10)
N2	0.0535 (15)	0.0544 (17)	0.0399 (15)	−0.0091 (13)	0.0259 (12)	0.0022 (12)
N3	0.0369 (12)	0.0408 (14)	0.0457 (14)	−0.0101 (10)	0.0238 (11)	−0.0096 (11)
C2	0.0406 (16)	0.055 (2)	0.0315 (16)	−0.0092 (14)	0.0153 (13)	−0.0012 (14)
C1	0.0355 (14)	0.0450 (18)	0.0330 (15)	−0.0053 (13)	0.0191 (13)	−0.0069 (13)
C3	0.0524 (19)	0.050 (2)	0.070 (2)	−0.0226 (16)	0.0360 (17)	−0.0253 (17)
C4	0.0433 (16)	0.050 (2)	0.0477 (18)	−0.0225 (15)	0.0254 (15)	−0.0203 (15)
C5	0.0524 (19)	0.061 (2)	0.057 (2)	−0.0250 (17)	0.0350 (17)	−0.0084 (17)
C6	0.0561 (19)	0.050 (2)	0.057 (2)	−0.0165 (16)	0.0293 (17)	−0.0068 (16)
C7	0.0376 (15)	0.0403 (18)	0.0267 (15)	−0.0064 (13)	0.0105 (12)	−0.0030 (13)
C8	0.093 (3)	0.050 (2)	0.0246 (17)	−0.0244 (19)	0.0072 (17)	0.0000 (15)
C9	0.0549 (18)	0.0326 (16)	0.0217 (14)	−0.0159 (14)	0.0049 (13)	−0.0049 (12)
C11	0.0375 (16)	0.061 (2)	0.0406 (18)	−0.0019 (15)	0.0030 (14)	0.0038 (16)
C10	0.056 (2)	0.053 (2)	0.0391 (18)	−0.0070 (16)	0.0220 (16)	−0.0035 (14)
O3	0.112 (3)	0.073 (2)	0.067 (2)	0.000	0.057 (2)	0.000

Geometric parameters (Å, º)

Zn1—O1	1.9340 (18)	C4—C6	1.382 (4)
Zn1—O1^i	1.9340 (18)	C5—C6^ii	1.383 (4)
Zn1—N1^i	2.021 (2)	C5—H5	0.9300
Zn1—N1	2.021 (2)	C6—C5^ii	1.383 (4)
O1—C7	1.275 (3)	C6—H6	0.9300
O2—C7	1.212 (3)	C7—C8	1.515 (4)
N1—C1	1.321 (3)	C8—C9	1.507 (4)
N1—C2	1.357 (3)	C8—H8A	0.9700
N2—C2	1.302 (3)	C8—H8B	0.9700
N2—N3	1.357 (3)	C9—C11	1.376 (4)
N3—C1	1.315 (3)	C9—C10	1.377 (4)
N3—C3	1.467 (3)	C11—C10^iii	1.377 (4)
C2—H2	0.9300	C11—H11	0.9300
C1—H1	0.9300	C10—C11^iii	1.377 (4)
C3—C4	1.511 (4)	C10—H10	0.9300
C3—H3A	0.9700	O3—H3D	0.8499
C3—H3B	0.9700	O3—H3C	0.8499
C4—C5	1.372 (4)
O1—Zn1—O1^i	98.44 (11)	C5—C4—C3	121.4 (3)
O1—Zn1—N1^i	109.71 (8)	C6—C4—C3	120.5 (3)
O1^i—Zn1—N1^i	121.04 (8)	C4—C5—C6^ii	121.6 (3)
O1—Zn1—N1	121.04 (8)	C4—C5—H5	119.2
O1^i—Zn1—N1	109.71 (8)	C6^ii—C5—H5	119.2
N1^i—Zn1—N1	98.49 (12)	C4—C6—C5^ii	120.2 (3)
C7—O1—Zn1	120.17 (18)	C4—C6—H6	119.9
C1—N1—C2	103.1 (2)	C5^ii—C6—H6	119.9
C1—N1—Zn1	124.57 (17)	O2—C7—O1	124.5 (3)
C2—N1—Zn1	131.69 (18)	O2—C7—C8	122.2 (2)
C2—N2—N3	103.1 (2)	O1—C7—C8	113.3 (2)
C1—N3—N2	109.8 (2)	C9—C8—C7	116.9 (3)
C1—N3—C3	129.6 (2)	C9—C8—H8A	108.1
N2—N3—C3	120.6 (2)	C7—C8—H8A	108.1
N2—C2—N1	113.9 (2)	C9—C8—H8B	108.1
N2—C2—H2	123.1	C7—C8—H8B	108.1
N1—C2—H2	123.1	H8A—C8—H8B	107.3
N3—C1—N1	110.1 (2)	C11—C9—C10	117.5 (3)
N3—C1—H1	125.0	C11—C9—C8	121.2 (3)
N1—C1—H1	125.0	C10—C9—C8	121.2 (3)
N3—C3—C4	111.4 (2)	C9—C11—C10^iii	121.3 (3)
N3—C3—H3A	109.3	C9—C11—H11	119.3
C4—C3—H3A	109.3	C10^iii—C11—H11	119.3
N3—C3—H3B	109.3	C11^iii—C10—C9	121.2 (3)
C4—C3—H3B	109.3	C11^iii—C10—H10	119.4
H3A—C3—H3B	108.0	C9—C10—H10	119.4
C5—C4—C6	118.2 (3)	H3D—O3—H3C	108.6

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2···O3^iv	0.93	2.54	3.428 (3)	159
C1—H1···N2^v	0.93	2.59	3.301 (3)	134
C1—H1···O2^i	0.93	2.56	3.270 (3)	134
O3—H3D···O2^iv	0.85	2.07	2.911 (3)	170
O3—H3C···O2^vi	0.85	2.07	2.911 (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.