catena-Poly[[[tetra-quazinc(II)]-μ-2,5-dihydroxy-benzene-1,4-diacetato-κO:O] dihydrate].

The title compound, {[Zn(C(10)H(8)O(6))(H(2)O)(4)]·2H(2)O}(n), is a one-dimensional coordination polymer with 2,5-dihydroxy-benzene-1,4-diacetate acting as bridging ligand. The zigzag chains, extending parallel to [011], are further packed into a three-dimensional network by hydrogen bonds.

Related literature

For related structures, see Ren et al. (2008 ▶); Cano et al. (1997 ▶); Sun et al. (2001 ▶); Zhao et al. (2004 ▶).

Experimental

Crystal data

[Zn(C10H8O6)(H2O)4]·2H2O

M = 397.63

Monoclinic,

a = 11.122 (2) Å

b = 7.5176 (15) Å

c = 8.6417 (17) Å

β = 95.12 (3)°

V = 719.7 (2) Å3

Z = 2

Mo Kα radiation

μ = 1.77 mm−1

T = 113 (2) K

0.32 × 0.24 × 0.10 mm

Data collection

Rigaku Saturn diffractometer

Absorption correction: multi-scan (CrystalStructure; Rigaku/MSC, 2005 ▶) T min = 0.601, T max = 0.843

6863 measured reflections

1833 independent reflections

1405 reflections with I > 2σ(I)

R int = 0.041

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.117

S = 1.17

1833 reflections

125 parameters

9 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 0.60 e Å−3

Δρmin = −0.66 e Å−3

Data collection: CrystalStructure (Rigaku/MSC, 2005 ▶); cell refinement: CrystalStructure; data reduction: CrystalStructure; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 (Farrugia, 1997 ▶); software used to prepare material for publication: CrystalStructure.

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808035514/bq2094sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808035514/bq2094Isup2.hkl

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

[Zn(C10H8O6)(H2O)4]·2H2O	F000 = 412
Mr = 397.63	Dx = 1.835 Mg m−3
Monoclinic, P21/c	Mo Kα radiation λ = 0.71073 Å
Hall symbol: -P2ybc	Cell parameters from 1803 reflections
a = 11.122 (2) Å	θ = 2.9–28.6º
b = 7.5176 (15) Å	µ = 1.77 mm−1
c = 8.6417 (17) Å	T = 113 (2) K
β = 95.12 (3)º	Prism, colorless
V = 719.7 (2) Å3	0.32 × 0.24 × 0.10 mm
Z = 2

Rigaku Saturn diffractometer	1833 independent reflections
Radiation source: rotating anode	1405 reflections with I > 2σ(I)
Monochromator: graphite	Rint = 0.041
T = 113(2) K	θmax = 28.6º
ω scans	θmin = 1.8º
Absorption correction: multi-scan(CrystalStructure; Rigaku/MSC, 2005)	h = −14→14
Tmin = 0.601, Tmax = 0.843	k = −10→10
6863 measured reflections	l = −10→11

Refinement on F2	9 restraints
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.032	w = 1/[σ2(Fo2) + (0.0565P)2 + 0.7652P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.117	(Δ/σ)max < 0.001
S = 1.17	Δρmax = 0.60 e Å−3
1833 reflections	Δρmin = −0.66 e Å−3
125 parameters	Extinction correction: none

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
Zn1	0.5000	0.5000	0.5000	0.00908 (16)
O1	0.33235 (19)	0.5544 (3)	0.5773 (2)	0.0106 (4)
O2	0.30469 (19)	0.8254 (3)	0.4764 (3)	0.0142 (5)
O3	0.17185 (19)	1.0259 (3)	0.7503 (3)	0.0124 (5)
H3	0.1832	1.1332	0.7746	0.019*
O4	0.4629 (2)	0.2263 (3)	0.5260 (3)	0.0121 (4)
H4A	0.5325 (13)	0.207 (5)	0.494 (4)	0.018*
H4B	0.4037 (18)	0.197 (5)	0.460 (3)	0.018*
O5	0.4263 (2)	0.5039 (3)	0.2703 (3)	0.0138 (4)
H5A	0.3500 (11)	0.517 (4)	0.268 (4)	0.021*
H5B	0.449 (3)	0.426 (4)	0.207 (4)	0.021*
C1	0.2689 (3)	0.6913 (4)	0.5470 (3)	0.0103 (6)
C2	0.1445 (3)	0.6927 (4)	0.6029 (4)	0.0107 (6)
H2A	0.1014	0.5838	0.5647	0.013*
H2B	0.1525	0.6879	0.7178	0.013*
C3	0.0690 (2)	0.8511 (4)	0.5524 (3)	0.0090 (6)
C4	−0.0186 (3)	0.8388 (4)	0.4269 (3)	0.0103 (6)
H4	−0.0321	0.7277	0.3758	0.012*
C5	0.0863 (2)	1.0146 (4)	0.6249 (3)	0.0095 (5)
O6	0.2650 (2)	0.3550 (3)	0.8178 (3)	0.0133 (4)
H6A	0.246 (3)	0.426 (4)	0.886 (3)	0.020*
H6B	0.286 (3)	0.395 (4)	0.733 (2)	0.020*

	U11	U22	U33	U12	U13	U23
Zn1	0.0073 (2)	0.0100 (3)	0.0101 (3)	0.00122 (18)	0.00169 (16)	0.00064 (19)
O1	0.0082 (10)	0.0111 (10)	0.0125 (10)	0.0037 (8)	0.0015 (8)	0.0024 (8)
O2	0.0097 (10)	0.0127 (10)	0.0204 (12)	0.0011 (8)	0.0035 (9)	0.0034 (9)
O3	0.0108 (10)	0.0131 (11)	0.0125 (11)	−0.0002 (8)	−0.0035 (8)	−0.0011 (8)
O4	0.0086 (9)	0.0104 (10)	0.0177 (11)	0.0004 (8)	0.0032 (8)	0.0010 (8)
O5	0.0111 (10)	0.0182 (11)	0.0117 (11)	0.0018 (9)	−0.0007 (8)	−0.0026 (9)
C1	0.0089 (13)	0.0116 (14)	0.0104 (14)	0.0005 (11)	−0.0001 (11)	−0.0042 (11)
C2	0.0080 (13)	0.0126 (14)	0.0117 (14)	0.0043 (10)	0.0023 (11)	0.0046 (11)
C3	0.0049 (12)	0.0095 (13)	0.0132 (14)	0.0020 (10)	0.0043 (10)	0.0031 (11)
C4	0.0079 (12)	0.0156 (14)	0.0080 (14)	0.0006 (11)	0.0039 (10)	−0.0018 (11)
C5	0.0048 (11)	0.0159 (14)	0.0082 (13)	0.0023 (11)	0.0027 (9)	0.0011 (11)
O6	0.0159 (11)	0.0119 (11)	0.0123 (11)	−0.0003 (8)	0.0028 (9)	0.0001 (8)

Zn1—O1	2.077 (2)	O5—H5B	0.855 (10)
Zn1—O1i	2.077 (2)	C1—C2	1.506 (4)
Zn1—O5i	2.080 (2)	C2—C3	1.500 (4)
Zn1—O5	2.080 (2)	C2—H2A	0.9900
Zn1—O4	2.115 (2)	C2—H2B	0.9900
Zn1—O4i	2.115 (2)	C3—C5	1.384 (4)
O1—C1	1.262 (3)	C3—C4	1.395 (4)
O2—C1	1.261 (4)	C4—C5ii	1.387 (4)
O3—C5	1.379 (3)	C4—H4	0.9500
O3—H3	0.8400	C5—C4ii	1.387 (4)
O4—H4A	0.857 (10)	O6—H6A	0.836 (10)
O4—H4B	0.859 (10)	O6—H6B	0.843 (10)
O5—H5A	0.853 (10)
?···?	?
O1—Zn1—O1i	180.0	Zn1—O5—H5B	119 (2)
O1—Zn1—O5i	89.12 (9)	H5A—O5—H5B	114.9 (18)
O1i—Zn1—O5i	90.88 (9)	O2—C1—O1	123.9 (3)
O1—Zn1—O5	90.88 (9)	O2—C1—C2	119.2 (3)
O1i—Zn1—O5	89.12 (9)	O1—C1—C2	116.8 (3)
O5i—Zn1—O5	180.0	C3—C2—C1	114.8 (2)
O1—Zn1—O4	88.16 (8)	C3—C2—H2A	108.6
O1i—Zn1—O4	91.84 (8)	C1—C2—H2A	108.6
O5i—Zn1—O4	87.08 (8)	C3—C2—H2B	108.6
O5—Zn1—O4	92.92 (9)	C1—C2—H2B	108.6
O1—Zn1—O4i	91.84 (8)	H2A—C2—H2B	107.6
O1i—Zn1—O4i	88.16 (8)	C5—C3—C4	118.1 (3)
O5i—Zn1—O4i	92.92 (9)	C5—C3—C2	121.4 (3)
O5—Zn1—O4i	87.08 (8)	C4—C3—C2	120.5 (3)
O4—Zn1—O4i	180.0	C5ii—C4—C3	121.3 (3)
C1—O1—Zn1	126.52 (19)	C5ii—C4—H4	119.4
C5—O3—H3	109.5	C3—C4—H4	119.4
Zn1—O4—H4A	86 (3)	O3—C5—C3	117.9 (3)
Zn1—O4—H4B	109 (3)	O3—C5—C4ii	121.4 (3)
H4A—O4—H4B	113.9 (17)	C3—C5—C4ii	120.7 (3)
Zn1—O5—H5A	109 (3)	H6A—O6—H6B	119.8 (19)
O5i—Zn1—O1—C1	118.5 (2)	C1—C2—C3—C5	−77.9 (4)
O5—Zn1—O1—C1	−61.5 (2)	C1—C2—C3—C4	100.0 (3)
O4—Zn1—O1—C1	−154.4 (2)	C5—C3—C4—C5ii	0.2 (5)
O4i—Zn1—O1—C1	25.6 (2)	C2—C3—C4—C5ii	−177.7 (3)
Zn1—O1—C1—O2	−7.4 (4)	C4—C3—C5—O3	179.1 (3)
Zn1—O1—C1—C2	173.89 (19)	C2—C3—C5—O3	−2.9 (4)
O2—C1—C2—C3	6.2 (4)	C4—C3—C5—C4ii	−0.2 (5)
O1—C1—C2—C3	−175.0 (3)	C2—C3—C5—C4ii	177.7 (3)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O6iii	0.84	1.92	2.725 (3)	160
O4—H4A···O2i	0.857 (10)	1.823 (15)	2.616 (3)	153 (3)
O4—H4A···O1i	0.857 (10)	2.45 (3)	3.011 (3)	123 (3)
O4—H4B···O6iv	0.859 (10)	1.925 (10)	2.783 (3)	176 (3)
O5—H5A···O3v	0.853 (10)	2.000 (15)	2.828 (3)	164 (3)
O5—H5B···O4iv	0.855 (10)	1.956 (15)	2.787 (3)	164 (3)
O6—H6A···O2vi	0.836 (10)	2.11 (3)	2.781 (3)	137 (3)
O6—H6B···O1	0.843 (10)	1.908 (15)	2.721 (3)	162 (3)

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3⋯O6i	0.84	1.92	2.725 (3)	160
O4—H4A⋯O2ii	0.857 (10)	1.823 (15)	2.616 (3)	153 (3)
O4—H4A⋯O1ii	0.857 (10)	2.45 (3)	3.011 (3)	123 (3)
O4—H4B⋯O6iii	0.859 (10)	1.925 (10)	2.783 (3)	176 (3)
O5—H5A⋯O3iv	0.853 (10)	2.000 (15)	2.828 (3)	164 (3)
O5—H5B⋯O4iii	0.855 (10)	1.956 (15)	2.787 (3)	164 (3)
O6—H6A⋯O2v	0.836 (10)	2.11 (3)	2.781 (3)	137 (3)
O6—H6B⋯O1	0.843 (10)	1.908 (15)	2.721 (3)	162 (3)

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