Poly[tetra-aqua-bis-(μ(3)-benzene-1,3-di-carboxyl-ato-κO:O':O'')bis-(μ(2)-benzene-1,3-dicarboxyl-ato-κO,O':O'')[μ(2)-1,4-bis-(1,2,4-triazol-1-yl)butane-κN:N']tetra-zinc(II)].

In the crystal structure of the title compound, [Zn(4)(C(8)H(4)O(4))(4)(C(8)H(12)N(6))(H(2)O)(4)](n), one Zn(II) atom is four-coordinated in a slightly distorted tetra-hedral geometry by two O atoms from benzene-1,3-dicarboxyl-ate (BDC) ligands, one N atom from a 1,4-bis-(1,2,4-triazol-1-yl)butane (BTB) ligand and one water mol-ecule, while a second Zn(II) atom is five-coordinated in a distorted square-pyramidal geometry bridged by four O atoms from BDC ligands and one water mol-ecule. The Zn(II) atoms are connected by the benzene-1,3-dicarboxyl-ate anions and the nitro-gen ligand into layers parallel to the ac plane. The asymmetric unit consits of two crystallographically independent Zn(II) cations, two BDC anions and two water mol-ecules in general positions, as well as one-half of the BTB ligand that is completed by inversion symmetry.

Related literature

For related structures, see: Liu et al. (2009 ▶); Wang et al. (2009 ▶).

Experimental

Crystal data

[Zn4(C8H4O4)4(C8H12N6)(H2O)4]

M = 1182.23

Monoclinic,

a = 10.064 (2) Å

b = 21.147 (4) Å

c = 10.237 (2) Å

β = 91.76 (3)°

V = 2177.7 (7) Å3

Z = 2

Mo Kα radiation

μ = 2.27 mm−1

T = 293 K

0.26 × 0.24 × 0.23 mm

Data collection

Bruker APEX CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.902, T max = 0.918

16853 measured reflections

3819 independent reflections

3381 reflections with I > 2σ(I)

R int = 0.032

Refinement

R[F 2 > 2σ(F 2)] = 0.024

wR(F 2) = 0.058

S = 1.04

3819 reflections

316 parameters

H-atom parameters constrained

Δρmax = 0.30 e Å−3

Δρmin = −0.25 e Å−3

Data collection: SMART (Bruker, 2007) ▶; cell refinement: SAINT (Bruker, 2007) ▶; data reduction: SAINT ▶; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL-Plus (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536810051433/nc2208sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536810051433/nc2208Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Zn4(C8H4O4)4(C8H12N6)(H2O)4]	F(000) = 1196
Mr = 1182.23	Dx = 1.803 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 16853 reflections
a = 10.064 (2) Å	θ = 3.0–25.0°
b = 21.147 (4) Å	µ = 2.27 mm−1
c = 10.237 (2) Å	T = 293 K
β = 91.76 (3)°	Block, colourless
V = 2177.7 (7) Å3	0.26 × 0.24 × 0.23 mm
Z = 2

Bruker APEX CCD area-detector diffractometer	3819 independent reflections
Radiation source: fine-focus sealed tube	3381 reflections with I > 2σ(I)
graphite	Rint = 0.032
ω scans	θmax = 25.0°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→11
Tmin = 0.902, Tmax = 0.918	k = −25→25
16853 measured reflections	l = −12→11

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.058	H-atom parameters constrained
S = 1.04	w = 1/[σ2(Fo2) + (0.0273P)2 + 1.178P] where P = (Fo2 + 2Fc2)/3
3819 reflections	(Δ/σ)max < 0.001
316 parameters	Δρmax = 0.30 e Å−3
0 restraints	Δρmin = −0.25 e Å−3

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.

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 > 2sigma(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.

	x	y	z	Uiso*/Ueq
Zn1	−0.06578 (2)	0.089944 (12)	−0.04961 (2)	0.02203 (8)
Zn2	0.01752 (2)	0.195761 (12)	0.28205 (2)	0.02292 (8)
C1	0.4953 (2)	0.19260 (10)	0.3569 (2)	0.0232 (5)
H1A	0.4831	0.1917	0.2665	0.028*
C2	0.3852 (2)	0.19388 (11)	0.4356 (2)	0.0253 (5)
C3	0.4046 (2)	0.19304 (12)	0.5709 (2)	0.0311 (5)
H3A	0.3318	0.1943	0.6246	0.037*
C4	0.5317 (2)	0.19028 (12)	0.6257 (2)	0.0341 (6)
H4A	0.5437	0.1876	0.7159	0.041*
C5	0.6411 (2)	0.19145 (11)	0.5471 (2)	0.0282 (5)
H5A	0.7265	0.1914	0.5846	0.034*
C6	0.6230 (2)	0.19265 (10)	0.4115 (2)	0.0220 (4)
C7	0.7386 (2)	0.19342 (10)	0.3224 (2)	0.0241 (5)
C8	0.2511 (2)	0.19557 (11)	0.3714 (2)	0.0277 (5)
C9	−0.1669 (2)	0.04379 (11)	0.5724 (2)	0.0256 (5)
C10	−0.2664 (3)	−0.00116 (13)	0.5638 (2)	0.0438 (7)
H10A	−0.3042	−0.0163	0.6394	0.053*
C11	−0.3100 (3)	−0.02387 (15)	0.4430 (2)	0.0545 (9)
H11A	−0.3782	−0.0535	0.4374	0.065*
C12	−0.2519 (3)	−0.00223 (13)	0.3307 (2)	0.0418 (7)
H12A	−0.2816	−0.0174	0.2496	0.050*
C13	−0.1500 (2)	0.04180 (10)	0.3378 (2)	0.0236 (5)
C14	−0.1084 (2)	0.06503 (10)	0.4595 (2)	0.0229 (5)
H14A	−0.0408	0.0950	0.4652	0.027*
C15	−0.1227 (2)	0.07043 (11)	0.7024 (2)	0.0245 (5)
C16	−0.0893 (2)	0.06554 (10)	0.21533 (19)	0.0210 (5)
C17	0.2212 (2)	0.08641 (11)	0.0369 (2)	0.0271 (5)
H17A	0.2034	0.0636	0.1120	0.032*
C18	0.2031 (3)	0.13749 (13)	−0.1382 (2)	0.0386 (6)
H18A	0.1651	0.1576	−0.2110	0.046*
C19	0.4709 (3)	0.08703 (13)	0.0581 (3)	0.0397 (6)
H19A	0.4611	0.0771	0.1498	0.048*
H19B	0.5284	0.1237	0.0527	0.048*
C20	0.5359 (2)	0.03118 (12)	−0.0093 (3)	0.0378 (6)
H20A	0.5394	0.0400	−0.1021	0.045*
H20B	0.6266	0.0270	0.0244	0.045*
N1	0.13007 (18)	0.10764 (9)	−0.04798 (17)	0.0252 (4)
N2	0.34087 (19)	0.10224 (9)	−0.00052 (18)	0.0295 (4)
N3	0.3313 (2)	0.13562 (11)	−0.1145 (2)	0.0420 (5)
O1	0.84932 (14)	0.21495 (8)	0.37012 (15)	0.0288 (4)
O2	0.72171 (16)	0.17320 (9)	0.20969 (15)	0.0329 (4)
O3	0.23743 (16)	0.18834 (9)	0.25146 (16)	0.0396 (4)
O4	0.14763 (15)	0.20414 (9)	0.43934 (16)	0.0367 (4)
O5	−0.00281 (15)	0.10856 (7)	0.22114 (14)	0.0259 (3)
O6	−0.12568 (16)	0.04097 (7)	0.10727 (13)	0.0279 (4)
O7	−0.14620 (17)	0.03846 (8)	0.80488 (13)	0.0305 (4)
O8	−0.06492 (18)	0.12246 (8)	0.70924 (14)	0.0354 (4)
O9	0.00911 (17)	0.26150 (8)	0.14493 (15)	0.0359 (4)
H1	0.0695	0.2706	0.0918	0.054*
H2	−0.0157	0.2994	0.1567	0.054*
O10	−0.18152 (16)	0.16534 (8)	−0.02552 (14)	0.0314 (4)
H3	−0.2116	0.1731	0.0495	0.047*
H4	−0.1626	0.2010	−0.0583	0.047*

	U11	U22	U33	U12	U13	U23
Zn1	0.02386 (14)	0.02685 (15)	0.01542 (13)	−0.00144 (10)	0.00116 (10)	−0.00010 (10)
Zn2	0.01664 (13)	0.02776 (15)	0.02441 (14)	−0.00191 (10)	0.00121 (10)	−0.00385 (10)
C1	0.0200 (11)	0.0293 (12)	0.0204 (10)	−0.0010 (9)	0.0015 (9)	−0.0030 (9)
C2	0.0177 (11)	0.0307 (12)	0.0276 (11)	−0.0024 (9)	0.0035 (9)	−0.0052 (9)
C3	0.0219 (12)	0.0462 (15)	0.0256 (11)	−0.0014 (10)	0.0082 (10)	−0.0025 (10)
C4	0.0321 (14)	0.0491 (16)	0.0214 (11)	−0.0018 (11)	0.0032 (10)	−0.0020 (11)
C5	0.0206 (11)	0.0378 (14)	0.0257 (11)	−0.0010 (10)	−0.0043 (9)	0.0002 (10)
C6	0.0162 (11)	0.0255 (11)	0.0242 (10)	0.0007 (9)	0.0011 (9)	−0.0022 (9)
C7	0.0172 (11)	0.0265 (12)	0.0287 (12)	0.0028 (9)	0.0043 (9)	0.0008 (9)
C8	0.0216 (12)	0.0290 (12)	0.0326 (12)	−0.0034 (9)	0.0037 (10)	−0.0055 (10)
C9	0.0348 (13)	0.0252 (12)	0.0169 (10)	0.0013 (10)	0.0008 (9)	0.0025 (9)
C10	0.0604 (18)	0.0481 (17)	0.0232 (12)	−0.0226 (14)	0.0063 (12)	0.0051 (11)
C11	0.073 (2)	0.061 (2)	0.0303 (14)	−0.0432 (17)	0.0038 (14)	0.0007 (13)
C12	0.0608 (19)	0.0440 (16)	0.0202 (11)	−0.0227 (14)	−0.0031 (12)	−0.0022 (11)
C13	0.0300 (12)	0.0230 (11)	0.0177 (10)	−0.0008 (9)	−0.0003 (9)	0.0008 (8)
C14	0.0271 (12)	0.0202 (11)	0.0212 (10)	−0.0001 (9)	−0.0013 (9)	0.0016 (8)
C15	0.0263 (12)	0.0285 (12)	0.0186 (10)	0.0045 (10)	0.0011 (9)	0.0022 (9)
C16	0.0233 (11)	0.0222 (11)	0.0175 (10)	0.0037 (9)	0.0000 (9)	−0.0008 (8)
C17	0.0276 (12)	0.0309 (13)	0.0229 (11)	0.0015 (10)	0.0036 (10)	−0.0008 (9)
C18	0.0321 (14)	0.0472 (16)	0.0366 (13)	0.0027 (12)	0.0046 (11)	0.0172 (12)
C19	0.0266 (13)	0.0482 (16)	0.0438 (14)	−0.0005 (11)	−0.0074 (11)	−0.0100 (12)
C20	0.0206 (12)	0.0478 (16)	0.0448 (14)	0.0052 (11)	−0.0017 (11)	−0.0019 (12)
N1	0.0263 (10)	0.0276 (10)	0.0219 (9)	0.0026 (8)	0.0041 (8)	0.0005 (8)
N2	0.0267 (11)	0.0316 (11)	0.0303 (10)	0.0020 (8)	0.0010 (8)	−0.0033 (8)
N3	0.0323 (12)	0.0508 (14)	0.0431 (12)	−0.0025 (10)	0.0059 (10)	0.0154 (11)
O1	0.0162 (8)	0.0346 (9)	0.0360 (9)	−0.0024 (7)	0.0061 (7)	−0.0108 (7)
O2	0.0227 (8)	0.0531 (11)	0.0230 (8)	0.0011 (8)	0.0035 (7)	−0.0060 (7)
O3	0.0217 (9)	0.0667 (13)	0.0304 (9)	−0.0031 (8)	−0.0020 (7)	−0.0066 (8)
O4	0.0152 (8)	0.0603 (12)	0.0349 (9)	−0.0010 (8)	0.0037 (7)	−0.0107 (8)
O5	0.0269 (8)	0.0254 (8)	0.0258 (8)	−0.0033 (7)	0.0059 (7)	−0.0051 (6)
O6	0.0372 (9)	0.0319 (9)	0.0144 (7)	−0.0065 (7)	−0.0014 (6)	−0.0011 (6)
O7	0.0453 (10)	0.0317 (9)	0.0146 (7)	−0.0039 (8)	0.0007 (7)	0.0019 (6)
O8	0.0494 (11)	0.0335 (10)	0.0229 (8)	−0.0128 (8)	−0.0026 (7)	−0.0005 (7)
O9	0.0403 (10)	0.0334 (9)	0.0349 (9)	0.0056 (8)	0.0141 (8)	0.0049 (7)
O10	0.0408 (10)	0.0304 (9)	0.0236 (8)	0.0054 (7)	0.0105 (7)	0.0024 (7)

Zn1—O10	1.9943 (16)	C11—C12	1.384 (3)
Zn1—O7i	1.9963 (16)	C11—H11A	0.9300
Zn1—N1	2.0058 (19)	C12—C13	1.385 (3)
Zn1—O6	2.0185 (15)	C12—H12A	0.9300
Zn2—O5	1.9553 (16)	C13—C14	1.392 (3)
Zn2—O9	1.9757 (16)	C13—C16	1.498 (3)
Zn2—O1ii	1.9840 (15)	C14—H14A	0.9300
Zn2—O4	2.0517 (18)	C15—O8	1.245 (3)
Zn2—O3	2.2503 (17)	C15—O7	1.277 (3)
Zn2—C8	2.496 (2)	C16—O5	1.260 (3)
C1—C6	1.386 (3)	C16—O6	1.266 (2)
C1—C2	1.390 (3)	C17—N2	1.318 (3)
C1—H1A	0.9300	C17—N1	1.322 (3)
C2—C3	1.393 (3)	C17—H17A	0.9300
C2—C8	1.484 (3)	C18—N3	1.306 (3)
C3—C4	1.382 (3)	C18—N1	1.354 (3)
C3—H3A	0.9300	C18—H18A	0.9300
C4—C5	1.384 (3)	C19—N2	1.459 (3)
C4—H4A	0.9300	C19—C20	1.526 (3)
C5—C6	1.395 (3)	C19—H19A	0.9700
C5—H5A	0.9300	C19—H19B	0.9700
C6—C7	1.500 (3)	C20—C20iii	1.519 (5)
C7—O2	1.238 (3)	C20—H20A	0.9700
C7—O1	1.286 (3)	C20—H20B	0.9700
C8—O3	1.241 (3)	N2—N3	1.365 (3)
C8—O4	1.282 (3)	O1—Zn2iv	1.9840 (15)
C9—C10	1.381 (3)	O7—Zn1v	1.9963 (16)
C9—C14	1.388 (3)	O9—H1	0.8500
C9—C15	1.500 (3)	O9—H2	0.8500
C10—C11	1.385 (4)	O10—H3	0.8501
C10—H10A	0.9300	O10—H4	0.8500
O10—Zn1—O7i	107.66 (7)	C12—C11—H11A	120.1
O10—Zn1—N1	115.30 (7)	C10—C11—H11A	120.1
O7i—Zn1—N1	118.93 (7)	C11—C12—C13	120.7 (2)
O10—Zn1—O6	97.01 (7)	C11—C12—H12A	119.7
O7i—Zn1—O6	100.94 (6)	C13—C12—H12A	119.7
N1—Zn1—O6	113.98 (7)	C12—C13—C14	119.1 (2)
O5—Zn2—O9	115.80 (7)	C12—C13—C16	120.12 (19)
O5—Zn2—O1ii	104.80 (6)	C14—C13—C16	120.8 (2)
O9—Zn2—O1ii	99.23 (7)	C9—C14—C13	120.5 (2)
O5—Zn2—O4	112.94 (7)	C9—C14—H14A	119.8
O9—Zn2—O4	120.61 (8)	C13—C14—H14A	119.8
O1ii—Zn2—O4	99.13 (7)	O8—C15—O7	121.3 (2)
O5—Zn2—O3	89.06 (7)	O8—C15—C9	120.48 (19)
O9—Zn2—O3	88.34 (7)	O7—C15—C9	118.2 (2)
O1ii—Zn2—O3	159.06 (6)	O5—C16—O6	121.23 (18)
O4—Zn2—O3	60.56 (6)	O5—C16—C13	120.12 (18)
O5—Zn2—C8	101.74 (7)	O6—C16—C13	118.64 (19)
O9—Zn2—C8	106.32 (8)	N2—C17—N1	110.2 (2)
O1ii—Zn2—C8	129.85 (7)	N2—C17—H17A	124.9
O4—Zn2—C8	30.83 (7)	N1—C17—H17A	124.9
O3—Zn2—C8	29.74 (6)	N3—C18—N1	114.4 (2)
C6—C1—C2	120.77 (19)	N3—C18—H18A	122.8
C6—C1—H1A	119.6	N1—C18—H18A	122.8
C2—C1—H1A	119.6	N2—C19—C20	112.1 (2)
C1—C2—C3	119.1 (2)	N2—C19—H19A	109.2
C1—C2—C8	118.31 (19)	C20—C19—H19A	109.2
C3—C2—C8	122.60 (19)	N2—C19—H19B	109.2
C4—C3—C2	120.3 (2)	C20—C19—H19B	109.2
C4—C3—H3A	119.9	H19A—C19—H19B	107.9
C2—C3—H3A	119.9	C20iii—C20—C19	113.8 (3)
C3—C4—C5	120.4 (2)	C20iii—C20—H20A	108.8
C3—C4—H4A	119.8	C19—C20—H20A	108.8
C5—C4—H4A	119.8	C20iii—C20—H20B	108.8
C4—C5—C6	119.7 (2)	C19—C20—H20B	108.8
C4—C5—H5A	120.1	H20A—C20—H20B	107.7
C6—C5—H5A	120.1	C17—N1—C18	103.10 (19)
C1—C6—C5	119.57 (19)	C17—N1—Zn1	127.13 (15)
C1—C6—C7	118.78 (19)	C18—N1—Zn1	129.41 (17)
C5—C6—C7	121.6 (2)	C17—N2—N3	109.8 (2)
O2—C7—O1	124.67 (19)	C17—N2—C19	129.9 (2)
O2—C7—C6	118.4 (2)	N3—N2—C19	120.3 (2)
O1—C7—C6	116.89 (19)	C18—N3—N2	102.60 (19)
O3—C8—O4	119.1 (2)	C7—O1—Zn2iv	119.77 (13)
O3—C8—C2	120.46 (19)	C8—O3—Zn2	86.17 (13)
O4—C8—C2	120.4 (2)	C8—O4—Zn2	94.10 (14)
O3—C8—Zn2	64.09 (13)	C16—O5—Zn2	139.61 (14)
O4—C8—Zn2	55.07 (11)	C16—O6—Zn1	113.53 (14)
C2—C8—Zn2	175.04 (16)	C15—O7—Zn1v	104.09 (14)
C10—C9—C14	119.7 (2)	Zn2—O9—H1	126.8
C10—C9—C15	120.7 (2)	Zn2—O9—H2	124.8
C14—C9—C15	119.7 (2)	H1—O9—H2	95.5
C9—C10—C11	120.3 (2)	Zn1—O10—H3	119.4
C9—C10—H10A	119.8	Zn1—O10—H4	121.5
C11—C10—H10A	119.8	H3—O10—H4	106.0
C12—C11—C10	119.8 (2)