Poly[[tetra-aqua-(μ(6)-2,2'-diiodo-biphenyl-4,4',5,5'-tetra-carboxyl-ato)dizinc(II)] dihydrate].

In the title compound, {[Zn(2)(C(16)H(4)I(2)O(8))(H(2)O)(4)]·2H(2)O}(n), two crystallographically independent Zn(II) atoms are each located on a twofold rotation axis. Both Zn(II) atoms are in distorted octa-hedral coordination geometries: one is coordinated by six O atoms from four carboxyl-ate groups, while the other is coordinated by two carboxyl-ate groups and four water mol-ecules. The tetra-carboxyl-ate ligand mol-ecules connect the Zn(II) atoms, completing a three-dimensional metal-organic framework. O-H⋯O hydrogen bonds link the metal-organic framework with the uncoord-inated water mol-ecules.

Related literature

For related literature, see: Beringer et al. (1953 ▶); Cordes et al. (2006 ▶); Garay et al. (2007 ▶); Noro et al. (2007 ▶); Qiu et al. (2007 ▶); Wang et al. (2007 ▶); Weng et al. (2007 ▶); Williams et al. (2005 ▶).

Experimental

Crystal data

[Zn2(C16H4I2O8)(H2O)4]·2H2O

M = 816.83

Monoclinic,

a = 10.9466 (16) Å

b = 9.8135 (14) Å

c = 11.3913 (17) Å

β = 100.187 (3)°

V = 1204.4 (3) Å3

Z = 2

Mo Kα radiation

μ = 4.62 mm−1

T = 295 (2) K

0.40 × 0.30 × 0.20 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer

Absorption correction: numerical (; Bruker, 2000 ▶) T min = 0.20, T max = 0.39

3279 measured reflections

2126 independent reflections

1767 reflections with I > 2σ(I)

R int = 0.040

Refinement

R[F 2 > 2σ(F 2)] = 0.052

wR(F 2) = 0.088

S = 0.97

2126 reflections

155 parameters

1 restraint

H-atom parameters constrained

Δρmax = 1.07 e Å−3

Δρmin = −1.01 e Å−3

Absolute structure: Flack (1983 ▶), 870 Friedel pairs

Flack parameter: 0.00 (4)

Data collection: SMART (Bruker, 2000 ▶); cell refinement: SAINT (Bruker, 2000 ▶); 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/S1600536808026494/is2308sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808026494/is2308Isup2.hkl

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

[Zn2(C16H4I2O8)(H2O)4]·2H2O	F000 = 780
Mr = 816.83	Dx = 2.252 Mg m−3
Monoclinic, C2	Mo Kα radiation λ = 0.71069 Å
Hall symbol: C 2y	Cell parameters from 762 reflections
a = 10.9466 (16) Å	θ = 2.8–18.3º
b = 9.8135 (14) Å	µ = 4.62 mm−1
c = 11.3913 (17) Å	T = 295 (2) K
β = 100.187 (3)º	Block, colourless
V = 1204.4 (3) Å3	0.40 × 0.30 × 0.20 mm
Z = 2

Bruker SMART APEX CCD area-detector diffractometer	2126 independent reflections
Radiation source: fine-focus sealed tube	1767 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.040
T = 295(2) K	θmax = 26.0º
φ and ω scans	θmin = 2.8º
Absorption correction: numerical(SADABS; Bruker, 2000)	h = −9→13
Tmin = 0.20, Tmax = 0.39	k = −11→12
3279 measured reflections	l = −14→14

Refinement on F2	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F2 > 2σ(F2)] = 0.052	w = 1/[σ2(Fo2) + (0.0207P)2] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.088	(Δ/σ)max < 0.001
S = 0.98	Δρmax = 1.07 e Å−3
2126 reflections	Δρmin = −1.01 e Å−3
155 parameters	Extinction correction: none
1 restraint	Absolute structure: Flack (1983), 870 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: 0.00 (4)
Secondary atom site location: difference Fourier map

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
I1	0.31728 (8)	0.46912 (8)	1.05780 (7)	0.0770 (3)
Zn1	0.0000	0.52673 (14)	0.5000	0.0296 (4)
Zn2	0.0000	0.94976 (18)	0.5000	0.0373 (4)
O1	0.1541 (6)	0.6253 (7)	0.5567 (6)	0.0404 (17)
O2	0.1099 (7)	0.8284 (7)	0.6272 (6)	0.0399 (18)
O3	0.3711 (6)	0.8475 (7)	0.5451 (6)	0.0454 (19)
O4	0.4839 (6)	0.9757 (8)	0.6747 (6)	0.0543 (19)
O5	−0.1277 (5)	0.9419 (7)	0.6112 (5)	0.0454 (18)
H5A	−0.2029	0.9518	0.5787	0.054*
H5B	−0.1254	0.8743	0.6577	0.054*
O6	0.1005 (8)	1.1179 (7)	0.5892 (7)	0.057 (2)
H6A	0.1232	1.1982	0.5746	0.068*
H6B	0.1538	1.0920	0.6488	0.068*
O7	0.3492 (12)	1.2077 (15)	0.7470 (11)	0.116 (4)
H7A	0.3346	1.2367	0.8145	0.139*
H7B	0.4010	1.1431	0.7670	0.139*
C1	0.1734 (8)	0.7220 (12)	0.6301 (8)	0.032 (2)
C2	0.4137 (9)	0.8752 (11)	0.6505 (9)	0.038 (3)
C3	0.3828 (10)	0.7879 (9)	0.7465 (9)	0.030 (2)
C4	0.2774 (9)	0.7090 (10)	0.7331 (8)	0.027 (2)
C5	0.2594 (9)	0.6187 (9)	0.8224 (9)	0.036 (2)
H5	0.1881	0.5652	0.8124	0.043*
C6	0.3468 (9)	0.6073 (9)	0.9266 (8)	0.033 (2)
C7	0.4536 (8)	0.6899 (9)	0.9425 (7)	0.028 (2)
C8	0.4700 (9)	0.7767 (9)	0.8536 (9)	0.031 (2)
H8	0.5411	0.8305	0.8636	0.038*

	U11	U22	U33	U12	U13	U23
I1	0.0650 (6)	0.0980 (7)	0.0621 (5)	−0.0337 (6)	−0.0053 (4)	0.0436 (5)
Zn1	0.0288 (9)	0.0325 (9)	0.0269 (8)	0.000	0.0029 (7)	0.000
Zn2	0.0294 (8)	0.0396 (10)	0.0414 (9)	0.000	0.0021 (7)	0.000
O1	0.030 (4)	0.042 (4)	0.047 (5)	0.000 (4)	0.000 (3)	−0.011 (3)
O2	0.037 (4)	0.049 (5)	0.032 (4)	0.015 (4)	−0.001 (3)	0.001 (3)
O3	0.049 (5)	0.050 (5)	0.040 (4)	0.009 (4)	0.015 (4)	0.004 (4)
O4	0.041 (4)	0.054 (5)	0.062 (5)	−0.014 (4)	−0.006 (3)	0.032 (4)
O5	0.027 (3)	0.057 (5)	0.053 (4)	0.012 (4)	0.009 (3)	0.009 (4)
O6	0.079 (6)	0.035 (4)	0.048 (5)	−0.012 (4)	−0.010 (4)	0.010 (3)
O7	0.118 (10)	0.116 (9)	0.124 (10)	0.014 (8)	0.049 (8)	0.031 (8)
C1	0.028 (5)	0.039 (6)	0.029 (5)	−0.006 (5)	0.008 (4)	0.009 (5)
C2	0.027 (6)	0.041 (7)	0.043 (7)	0.004 (5)	−0.003 (5)	0.008 (5)
C3	0.035 (6)	0.021 (5)	0.033 (6)	−0.005 (4)	0.006 (5)	−0.002 (4)
C4	0.035 (6)	0.029 (5)	0.017 (5)	0.006 (5)	0.000 (4)	0.008 (4)
C5	0.026 (6)	0.035 (6)	0.047 (7)	−0.004 (5)	0.009 (5)	0.001 (5)
C6	0.039 (6)	0.028 (5)	0.028 (6)	0.007 (5)	−0.002 (5)	0.003 (4)
C7	0.023 (5)	0.042 (6)	0.022 (5)	0.007 (4)	0.007 (4)	−0.006 (4)
C8	0.021 (5)	0.030 (6)	0.043 (6)	−0.008 (4)	0.006 (5)	0.001 (4)

I1—C6	2.085 (9)	O5—H5A	0.85
Zn1—O1	1.953 (6)	O5—H5B	0.85
Zn1—O1i	1.953 (6)	O6—H6A	0.85
Zn1—O4ii	2.090 (6)	O6—H6B	0.85
Zn1—O4iii	2.090 (6)	O7—H7A	0.85
Zn1—O3iii	2.368 (7)	O7—H7B	0.85
Zn1—O3ii	2.368 (7)	C1—C4	1.488 (12)
Zn2—O5	2.047 (5)	C2—C3	1.475 (13)
Zn2—O5i	2.047 (5)	C3—C4	1.375 (13)
Zn2—O2i	2.085 (7)	C3—C8	1.415 (14)
Zn2—O2	2.085 (7)	C4—C5	1.389 (12)
Zn2—O6	2.138 (8)	C5—C6	1.391 (13)
Zn2—O6i	2.138 (7)	C5—H5	0.9300
O1—C1	1.258 (12)	C6—C7	1.408 (12)
O2—C1	1.251 (12)	C7—C8	1.359 (12)
O3—C2	1.239 (11)	C7—C7iv	1.509 (17)
O4—C2	1.251 (11)	C8—H8	0.9300
O1—Zn1—O1i	120.6 (4)	C1—O2—Zn2	138.1 (6)
O1—Zn1—O4ii	102.7 (3)	C2—O3—Zn1v	84.9 (6)
O1i—Zn1—O4ii	91.0 (3)	C2—O4—Zn1v	97.5 (6)
O1—Zn1—O4iii	91.0 (3)	H5A—O5—H5B	106.00
O1i—Zn1—O4iii	102.7 (3)	H6A—O6—H6B	104.00
O4ii—Zn1—O4iii	152.3 (5)	H7A—O7—H7B	103.00
O1—Zn1—O3iii	144.0 (3)	O2—C1—O1	125.7 (9)
O1i—Zn1—O3iii	85.8 (2)	O2—C1—C4	115.9 (9)
O4ii—Zn1—O3iii	100.5 (3)	O1—C1—C4	118.3 (10)
O4iii—Zn1—O3iii	57.4 (3)	O3—C2—O4	119.9 (10)
O1—Zn1—O3ii	85.8 (2)	O3—C2—C3	119.6 (9)
O1i—Zn1—O3ii	144.0 (3)	O4—C2—C3	120.5 (9)
O4ii—Zn1—O3ii	57.4 (3)	C4—C3—C8	118.5 (8)
O4iii—Zn1—O3ii	100.5 (3)	C4—C3—C2	122.9 (9)
O3iii—Zn1—O3ii	84.1 (3)	C8—C3—C2	118.4 (9)
O5—Zn2—O5i	175.7 (4)	C3—C4—C5	120.2 (9)
O5—Zn2—O2i	92.0 (3)	C3—C4—C1	123.3 (8)
O5i—Zn2—O2i	85.5 (3)	C5—C4—C1	116.3 (9)
O5—Zn2—O2	85.5 (3)	C4—C5—C6	120.7 (9)
O5i—Zn2—O2	92.0 (3)	C4—C5—H5	120
O2i—Zn2—O2	110.3 (4)	C6—C5—H5	120
O5—Zn2—O6	94.9 (3)	C5—C6—C7	119.6 (9)
O5i—Zn2—O6	88.4 (3)	C5—C6—I1	119.6 (7)
O2i—Zn2—O6	163.0 (3)	C7—C6—I1	120.8 (7)
O2—Zn2—O6	85.7 (3)	C8—C7—C6	118.8 (9)
O5—Zn2—O6i	88.4 (3)	C8—C7—C7iv	119.3 (9)
O5i—Zn2—O6i	94.9 (3)	C6—C7—C7iv	121.9 (8)
O2i—Zn2—O6i	85.7 (3)	C7—C8—C3	122.2 (9)
O2—Zn2—O6i	163.0 (3)	C7—C8—H8	119
O6—Zn2—O6i	79.0 (4)	C3—C8—H8	119
C1—O1—Zn1	128.9 (6)
O1i—Zn1—O1—C1	49.0 (8)	O3—C2—C3—C8	150.4 (9)
O4ii—Zn1—O1—C1	147.9 (8)	O4—C2—C3—C8	−28.7 (14)
O4iii—Zn1—O1—C1	−56.4 (9)	C8—C3—C4—C5	−1.3 (16)
O3iii—Zn1—O1—C1	−83.0 (9)	C2—C3—C4—C5	173.6 (8)
O3ii—Zn1—O1—C1	−156.9 (8)	C8—C3—C4—C1	173.6 (9)
C2iii—Zn1—O1—C1	−67.9 (9)	C2—C3—C4—C1	−11.5 (17)
C2ii—Zn1—O1—C1	176.4 (8)	O2—C1—C4—C3	−70.1 (13)
O5—Zn2—O2—C1	132.2 (10)	O1—C1—C4—C3	112.1 (12)
O5i—Zn2—O2—C1	−44.3 (10)	O2—C1—C4—C5	105.0 (11)
O2i—Zn2—O2—C1	41.7 (9)	O1—C1—C4—C5	−72.8 (12)
O6—Zn2—O2—C1	−132.6 (11)	C3—C4—C5—C6	0.4 (15)
O6i—Zn2—O2—C1	−158.2 (10)	C1—C4—C5—C6	−174.8 (9)
Zn2—O2—C1—O1	−28.8 (16)	C4—C5—C6—C7	1.1 (14)
Zn2—O2—C1—C4	153.7 (7)	C4—C5—C6—I1	−179.4 (7)
Zn1—O1—C1—O2	−50.1 (14)	C5—C6—C7—C8	−1.7 (13)
Zn1—O1—C1—C4	127.4 (8)	I1—C6—C7—C8	178.8 (6)
Zn1v—O3—C2—O4	5.3 (9)	C5—C6—C7—C7iv	175.1 (8)
Zn1v—O3—C2—C3	−173.8 (9)	I1—C6—C7—C7iv	−4.4 (11)
Zn1v—O4—C2—O3	−6.1 (10)	C6—C7—C8—C3	0.8 (13)
Zn1v—O4—C2—C3	173.0 (8)	C7iv—C7—C8—C3	−176.1 (9)
O3—C2—C3—C4	−24.4 (15)	C4—C3—C8—C7	0.7 (16)
O4—C2—C3—C4	156.5 (10)	C2—C3—C8—C7	−174.4 (8)

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5A···O3i	0.85	2.35	3.074 (9)	144
O5—H5A···O1vi	0.85	2.30	2.967 (9)	136
O5—H5B···O7iii	0.85	1.97	2.807 (15)	169
O6—H6A···O3vii	0.85	2.01	2.772 (10)	148
O6—H6B···O7	0.85	2.50	3.113 (16)	129
O7—H7B···O4	0.85	2.23	2.910 (16)	137

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5A⋯O3i	0.85	2.35	3.074 (9)	144
O5—H5A⋯O1ii	0.85	2.30	2.967 (9)	136
O5—H5B⋯O7iii	0.85	1.97	2.807 (15)	169
O6—H6A⋯O3iv	0.85	2.01	2.772 (10)	148
O6—H6B⋯O7	0.85	2.50	3.113 (16)	129
O7—H7B⋯O4	0.85	2.23	2.910 (16)	137

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