catena-Poly[[octa-aqua-bis-(μ(4)-benzene-1,3,5-tricarboxyl-ato)trizinc] tetra-hydrate].

In the title compound, {[Zn(3)(C(9)H(3)O(6))(2)(H(2)O)(8)]·4H(2)O}(n), there are two crystallographically independent Zn(II) ions. One presents a trigonal-bipyramidal coordination geometry defined by five O atoms [three from two carboxyl-ate groups of two benzene-1,3,5-tricarboxyl-ate (BTC) ligands and the other two deriving from three water mol-ecules], while the other lies on an inversion centre and exists in a slightly distorted octa-hedral coordination geometry defined by six O atoms (two from two carboxyl-ate groups of two BTC ligands and the others from four water mol-ecules). A three-dimensional framework is further strengthened via O-H⋯O hydrogen-bonding inter-actons.

Related literature

For background to the applications of metal–organic frameworks, see: Batten & Murray (2003 ▶); Zhong et al. (2008 ▶); Qiu et al. (2010 ▶). For the applications of benzene-1,3,5-tricarboxyl­ate, see: Yaghi et al. (1997 ▶); Xu et al. (2008 ▶); Xu et al. (2007 ▶); Liang et al. (2009 ▶); Wang et al. (2009 ▶). For compounds exhibiting similar Zn—O distances, see: Hua et al. (2010 ▶); Chen et al. (2010 ▶); Yang et al. (2008 ▶); Xu et al. (2007 ▶).

Experimental

Crystal data

[Zn3(C9H3O6)2(H2O)8]·4H2O

M = 826.59

Monoclinic,

a = 14.745 (2) Å

b = 6.7960 (12) Å

c = 15.183 (3) Å

β = 94.543 (2)°

V = 1516.7 (4) Å3

Z = 2

Mo Kα radiation

μ = 2.45 mm−1

T = 296 K

0.27 × 0.24 × 0.23 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.521, T max = 0.569

7485 measured reflections

2729 independent reflections

1990 reflections with I > 2σ(I)

R int = 0.047

Refinement

R[F 2 > 2σ(F 2)] = 0.064

wR(F 2) = 0.225

S = 1.13

2729 reflections

205 parameters

1 restraint

H-atom parameters constrained

Δρmax = 1.89 e Å−3

Δρmin = −0.90 e Å−3

Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT (Bruker, 2004 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S160053681101436X/zk2004sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S160053681101436X/zk2004Isup2.hkl

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

[Zn3(C9H3O6)2(H2O)8]·4H2O	F(000) = 840.0
Mr = 826.59	Dx = 1.810 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2729 reflections
a = 14.745 (2) Å	θ = 2.0–25.2°
b = 6.7960 (12) Å	µ = 2.45 mm−1
c = 15.183 (3) Å	T = 296 K
β = 94.543 (2)°	Block, colourless
V = 1516.7 (4) Å3	0.27 × 0.24 × 0.23 mm
Z = 2

Bruker SMART APEX CCD diffractometer	2729 independent reflections
Radiation source: fine-focus sealed tube	1990 reflections with I > 2σ(I)
graphite	Rint = 0.047
ω scans	θmax = 25.2°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −17→17
Tmin = 0.521, Tmax = 0.569	k = −8→8
7485 measured reflections	l = −18→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)] = 0.064	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.225	H-atom parameters constrained
S = 1.13	w = 1/[σ2(Fo2) + (0.124P)2 + 4.534P] where P = (Fo2 + 2Fc2)/3
2729 reflections	(Δ/σ)max = 0.002
205 parameters	Δρmax = 1.89 e Å−3
1 restraint	Δρmin = −0.90 e Å−3

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.

	x	y	z	Uiso*/Ueq
C1	0.3865 (5)	0.7336 (11)	0.2885 (5)	0.0258 (16)
C2	0.2896 (5)	0.7366 (11)	0.2512 (5)	0.0247 (16)
C3	0.2199 (5)	0.7180 (11)	0.3061 (5)	0.0229 (15)
H3	0.2334	0.7052	0.3667	0.027*
C4	0.1296 (5)	0.7180 (11)	0.2720 (5)	0.0251 (16)
C5	0.0531 (5)	0.6843 (12)	0.3308 (5)	0.0292 (17)
C6	0.1136 (4)	0.7328 (10)	0.1806 (5)	0.0266 (17)
H6	0.0539	0.7242	0.1561	0.032*
C7	0.1800 (5)	0.7589 (11)	0.1259 (5)	0.0241 (16)
C8	0.1573 (5)	0.7876 (13)	0.0286 (5)	0.0334 (19)
C9	0.2690 (5)	0.7583 (11)	0.1620 (5)	0.0240 (15)
H9	0.3160	0.7728	0.1251	0.029*
O1	0.4494 (4)	0.7356 (9)	0.2381 (4)	0.0397 (15)
O2	0.4054 (4)	0.7247 (9)	0.3705 (4)	0.0353 (13)
O3	0.0741 (4)	0.6348 (9)	0.4086 (3)	0.0358 (13)
O4	−0.0276 (4)	0.7041 (10)	0.2973 (4)	0.0398 (15)
O5	0.0728 (4)	0.7813 (10)	0.0033 (4)	0.0407 (15)
O6	0.2183 (4)	0.8087 (13)	−0.0218 (4)	0.064 (2)
O1W	0.5996 (4)	0.9590 (10)	0.3383 (4)	0.0472 (16)
H1WA	0.6200	1.0116	0.2931	0.071*
H1WB	0.5642	1.0416	0.3600	0.071*
O2W	0.6025 (4)	0.4905 (9)	0.3245 (4)	0.0504 (17)
H2WA	0.6226	0.4688	0.2739	0.076*
H2WB	0.5518	0.4334	0.3252	0.076*
O3W	0.0151 (4)	0.2213 (10)	0.4358 (4)	0.0450 (15)
H3WA	0.0380	0.2934	0.3975	0.067*
H3WB	0.0384	0.1073	0.4327	0.067*
O4W	−0.1226 (4)	0.5373 (11)	0.4216 (4)	0.0475 (17)
H4WA	−0.1203	0.6053	0.3750	0.071*
H4WB	−0.1606	0.5920	0.4533	0.071*
O5W	0.6697 (5)	0.2093 (11)	0.4653 (5)	0.062 (2)
H5WA	0.6465	0.2278	0.5141	0.092*
H5WB	0.6894	0.3201	0.4485	0.092*
O6W	0.8488 (7)	0.0366 (15)	0.4616 (8)	0.114 (4)
H6WA	0.8232	0.1311	0.4498	0.172*
H6WB	0.8175	−0.0498	0.4851	0.172*
Zn1	0.54125 (6)	0.71412 (16)	0.37644 (6)	0.0342 (4)
Zn2	0.0000	0.5000	0.5000	0.0330 (4)

	U11	U22	U33	U12	U13	U23
C1	0.024 (4)	0.027 (4)	0.025 (4)	−0.002 (3)	−0.004 (3)	0.004 (3)
C2	0.019 (4)	0.029 (4)	0.026 (4)	0.003 (3)	0.002 (3)	0.005 (3)
C3	0.024 (4)	0.030 (4)	0.015 (3)	0.000 (3)	0.003 (3)	0.002 (3)
C4	0.023 (4)	0.036 (4)	0.016 (4)	0.001 (3)	0.003 (3)	0.002 (3)
C5	0.023 (4)	0.044 (5)	0.020 (4)	0.001 (3)	0.002 (3)	0.000 (3)
C6	0.019 (4)	0.036 (4)	0.024 (4)	−0.004 (3)	−0.005 (3)	0.001 (3)
C7	0.021 (4)	0.034 (4)	0.016 (4)	−0.002 (3)	−0.001 (3)	0.005 (3)
C8	0.027 (4)	0.054 (5)	0.020 (4)	−0.002 (4)	0.001 (3)	0.002 (3)
C9	0.018 (3)	0.036 (4)	0.018 (4)	−0.003 (3)	0.003 (3)	0.000 (3)
O1	0.018 (3)	0.068 (4)	0.033 (3)	0.001 (3)	0.002 (2)	0.007 (3)
O2	0.024 (3)	0.057 (4)	0.024 (3)	−0.001 (3)	−0.005 (2)	0.000 (2)
O3	0.027 (3)	0.062 (4)	0.018 (3)	−0.003 (3)	0.002 (2)	0.009 (3)
O4	0.020 (3)	0.071 (4)	0.030 (3)	0.002 (3)	0.004 (2)	0.010 (3)
O5	0.020 (3)	0.077 (4)	0.024 (3)	0.000 (3)	−0.006 (2)	0.005 (3)
O6	0.030 (3)	0.139 (7)	0.022 (3)	−0.021 (4)	0.000 (3)	0.012 (4)
O1W	0.041 (3)	0.060 (4)	0.038 (4)	0.001 (3)	−0.010 (3)	0.001 (3)
O2W	0.039 (4)	0.059 (4)	0.051 (4)	0.009 (3)	−0.007 (3)	−0.017 (3)
O3W	0.045 (4)	0.056 (4)	0.035 (3)	0.003 (3)	0.013 (3)	0.001 (3)
O4W	0.029 (3)	0.080 (5)	0.034 (3)	0.006 (3)	0.004 (3)	0.006 (3)
O5W	0.073 (5)	0.064 (5)	0.048 (4)	−0.006 (4)	0.011 (4)	−0.012 (3)
O6W	0.105 (8)	0.080 (7)	0.166 (11)	−0.032 (6)	0.057 (8)	−0.003 (7)
Zn1	0.0231 (5)	0.0556 (7)	0.0228 (6)	0.0024 (4)	−0.0043 (4)	−0.0048 (4)
Zn2	0.0246 (7)	0.0539 (9)	0.0211 (7)	0.0012 (6)	0.0059 (5)	0.0050 (6)

C1—O1	1.248 (9)	O1W—Zn1	1.981 (7)
C1—O2	1.256 (9)	O1W—H1WA	0.8505
C1—C2	1.495 (10)	O1W—H1WB	0.8502
C2—C9	1.372 (11)	O2W—Zn1	1.965 (6)
C2—C3	1.380 (10)	O2W—H2WA	0.8584
C3—C4	1.390 (10)	O2W—H2WB	0.8429
C3—H3	0.9300	O3W—Zn2	2.150 (6)
C4—C6	1.392 (10)	O3W—H3WA	0.8498
C4—C5	1.511 (10)	O3W—H3WB	0.8494
C5—O3	1.244 (9)	O4W—Zn2	2.099 (6)
C5—O4	1.263 (9)	O4W—H4WA	0.8483
C6—C7	1.344 (10)	O4W—H4WB	0.8518
C6—H6	0.9300	O5W—H5WA	0.8487
C7—C9	1.382 (10)	O5W—H5WB	0.8538
C7—C8	1.501 (10)	O6W—H6WA	0.7595
C8—O6	1.235 (10)	O6W—H6WB	0.8431
C8—O5	1.275 (10)	Zn1—O5ii	1.946 (6)
C9—H9	0.9300	Zn1—H2WB	2.0711
O1—Zn1	2.412 (6)	Zn2—O3iii	2.049 (5)
O2—Zn1	1.999 (5)	Zn2—O4Wiii	2.099 (6)
O3—Zn2	2.049 (5)	Zn2—O3Wiii	2.150 (6)
O5—Zn1i	1.946 (6)
O1—C1—O2	119.4 (7)	Zn2—O3W—H3WB	152.2
O1—C1—C2	120.1 (7)	H3WA—O3W—H3WB	107.8
O2—C1—C2	120.5 (7)	Zn2—O4W—H4WA	116.8
C9—C2—C3	119.3 (7)	Zn2—O4W—H4WB	108.0
C9—C2—C1	120.4 (6)	H4WA—O4W—H4WB	107.7
C3—C2—C1	120.4 (7)	H5WA—O5W—H5WB	107.5
C2—C3—C4	120.8 (7)	H6WA—O6W—H6WB	114.2
C2—C3—H3	119.6	O5ii—Zn1—O2W	109.2 (3)
C4—C3—H3	119.6	O5ii—Zn1—O1W	101.6 (3)
C3—C4—C6	116.9 (6)	O2W—Zn1—O1W	108.0 (3)
C3—C4—C5	121.2 (6)	O5ii—Zn1—O2	101.8 (2)
C6—C4—C5	121.7 (6)	O2W—Zn1—O2	120.0 (2)
O3—C5—O4	124.5 (7)	O1W—Zn1—O2	114.4 (2)
O3—C5—C4	117.4 (7)	O5ii—Zn1—O1	159.2 (2)
O4—C5—C4	118.0 (7)	O2W—Zn1—O1	86.6 (2)
C7—C6—C4	123.5 (7)	O1W—Zn1—O1	85.5 (2)
C7—C6—H6	118.3	O2—Zn1—O1	57.8 (2)
C4—C6—H6	118.3	O5ii—Zn1—H2WB	111.6
C6—C7—C9	118.0 (7)	O2W—Zn1—H2WB	23.9
C6—C7—C8	120.6 (7)	O1W—Zn1—H2WB	128.1
C9—C7—C8	121.4 (7)	O2—Zn1—H2WB	96.9
O6—C8—O5	124.0 (7)	O1—Zn1—H2WB	77.4
O6—C8—C7	120.6 (7)	O3iii—Zn2—O3	180.000 (1)
O5—C8—C7	115.4 (7)	O3iii—Zn2—O4W	87.5 (2)
C2—C9—C7	121.4 (7)	O3—Zn2—O4W	92.5 (2)
C2—C9—H9	119.3	O3iii—Zn2—O4Wiii	92.5 (2)
C7—C9—H9	119.3	O3—Zn2—O4Wiii	87.5 (2)
C1—O1—Zn1	81.8 (4)	O4W—Zn2—O4Wiii	180.000 (1)
C1—O2—Zn1	100.9 (5)	O3iii—Zn2—O3Wiii	90.4 (2)
C5—O3—Zn2	131.1 (5)	O3—Zn2—O3Wiii	89.6 (2)
C8—O5—Zn1i	116.7 (5)	O4W—Zn2—O3Wiii	92.0 (3)
Zn1—O1W—H1WA	141.2	O4Wiii—Zn2—O3Wiii	88.0 (3)
Zn1—O1W—H1WB	98.5	O3iii—Zn2—O3W	89.6 (2)
H1WA—O1W—H1WB	107.6	O3—Zn2—O3W	90.4 (2)
Zn1—O2W—H2WA	134.0	O4W—Zn2—O3W	88.0 (3)
Zn1—O2W—H2WB	85.1	O4Wiii—Zn2—O3W	92.0 (3)
H2WA—O2W—H2WB	107.6	O3Wiii—Zn2—O3W	180.000 (1)
Zn2—O3W—H3WA	82.1

D—H···A	D—H	H···A	D···A	D—H···A
O4W—H4WB···O6iv	0.85	1.97	2.768 (9)	155.
O5W—H5WA···O2v	0.85	1.99	2.842 (9)	179.
O6W—H6WB···O6vi	0.84	2.29	3.058 (13)	153.
O5W—H5WB···O6ii	0.85	2.59	3.356 (12)	150.

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O4W—H4WB⋯O6i	0.85	1.97	2.768 (9)	155
O5W—H5WA⋯O2ii	0.85	1.99	2.842 (9)	179
O6W—H6WB⋯O6iii	0.84	2.29	3.058 (13)	153
O5W—H5WB⋯O6iv	0.85	2.59	3.356 (12)	150

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) .