catena-Poly[[triaqua­zinc(II)]-μ-5-hydroxy­isophthalato-κ²O:O′]

In the title compound, [Zn(C₈H₄O₅)(H₂O)₃]_n, the Zn^II atom is in a five-coordinated environment defined by three aqua O atoms and two carboxylate O atoms from two different 5-hydroxy­isophthalate dianions. In the 5-hydroxy­isophthalate dianions, two carboxyl­ate groups coordinate two Zn^II cations in a bidentate bridging coordination mode, forming a zigzag chain. In addition, O—H...O inter­molecular hydrogen bonds link the chains into a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C)= 0.005 Å
• R factor = 0.057
• wR factor = 0.106
• Data-to-parameter ratio = 15.0

checkCIF/PLATON results

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Sheldrick, 2002b); software used to prepare material for publication: SHELXL97.

catena-Poly[[triaquazinc(II)]-µ-5-hydroxyisophthalato-κ²O:O']

Crystal data

[Zn(C8H4O5)(H2O)3]	F(000) = 1216
Mr = 299.53	Dx = 1.950 Mg m^−3
Orthorhombic, Pccn	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ab 2ac	Cell parameters from 4149 reflections
a = 18.3046 (17) Å	θ = 2.2–28.2°
b = 7.3920 (7) Å	µ = 2.44 mm^−1
c = 15.0771 (14) Å	T = 298 K
V = 2040.0 (3) Å^3	Prism, colorless
Z = 8	0.25 × 0.22 × 0.10 mm

Data collection

Bruker APEX area-detector diffractometer	2327 independent reflections
Radiation source: fine-focus sealed tube	2179 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 2.2°
φ and ω scans	h = −23→21
Absorption correction: multi-scan (SADABS; Sheldrick, 2002a)	k = −9→8
Tmin = 0.581, Tmax = 0.793	l = −18→19
11667 measured reflections

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)] = 0.057	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.106	H-atom parameters constrained
S = 1.31	w = 1/[σ^2(Fo^2) + (0.0207P)^2 + 8.2421P] where P = (Fo^2 + 2Fc^2)/3
2327 reflections	(Δ/σ)max < 0.001
155 parameters	Δρmax = 0.60 e Å^−3
0 restraints	Δρmin = −0.69 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
Zn1	0.46157 (2)	0.81572 (6)	0.62681 (3)	0.01706 (14)
C1	0.3453 (2)	0.9108 (6)	0.5353 (3)	0.0165 (8)
C2	0.2906 (2)	0.9592 (5)	0.4648 (3)	0.0142 (8)
C3	0.22338 (19)	1.0336 (5)	0.4869 (2)	0.0140 (8)
H3	0.2114	1.0525	0.5462	0.017*
C4	0.1742 (2)	1.0796 (5)	0.4211 (3)	0.0161 (8)
C5	0.1929 (2)	1.0545 (6)	0.3319 (3)	0.0172 (8)
H5	0.1605	1.0881	0.2874	0.021*
C6	0.2593 (2)	0.9802 (6)	0.3105 (3)	0.0174 (8)
C7	0.3084 (2)	0.9312 (6)	0.3759 (3)	0.0174 (8)
H7	0.3531	0.8798	0.3607	0.021*
C8	0.1014 (2)	1.1627 (5)	0.4442 (3)	0.0179 (8)
O1	0.40667 (14)	0.8466 (4)	0.51037 (18)	0.0194 (6)
O2	0.33216 (16)	0.9326 (5)	0.61527 (18)	0.0278 (7)
O3	0.08527 (17)	1.1804 (4)	0.5241 (2)	0.0292 (7)
O4	0.06128 (16)	1.2119 (5)	0.3808 (2)	0.0293 (7)
O5	0.28091 (16)	0.9553 (5)	0.22403 (19)	0.0319 (8)
H5A	0.2448	0.9507	0.1919	0.048*
O6	0.49691 (15)	1.0912 (4)	0.61643 (18)	0.0196 (6)
H6A	0.5345	1.0912	0.5834	0.023*
H6B	0.4645	1.1455	0.5862	0.023*
O7	0.46141 (18)	0.8548 (4)	0.76076 (18)	0.0269 (7)
H7A	0.4726	0.7694	0.7960	0.032*
H7B	0.4759	0.9498	0.7872	0.032*
O8	0.41784 (15)	0.5617 (4)	0.65607 (19)	0.0214 (6)
H8A	0.4141	0.4913	0.6117	0.026*
H8B	0.3756	0.5573	0.6794	0.026*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0139 (2)	0.0238 (3)	0.0135 (2)	0.00515 (19)	−0.00148 (18)	0.00127 (19)
C1	0.0122 (18)	0.021 (2)	0.0165 (18)	−0.0008 (15)	−0.0040 (15)	0.0028 (15)
C2	0.0120 (17)	0.0140 (19)	0.0167 (18)	−0.0028 (15)	−0.0049 (15)	0.0019 (15)
C3	0.0095 (17)	0.0170 (19)	0.0156 (18)	0.0022 (14)	0.0015 (14)	0.0004 (15)
C4	0.0124 (18)	0.014 (2)	0.022 (2)	0.0038 (15)	−0.0005 (15)	−0.0021 (15)
C5	0.0113 (18)	0.022 (2)	0.0186 (19)	0.0051 (15)	−0.0071 (15)	−0.0008 (16)
C6	0.0124 (18)	0.024 (2)	0.0156 (18)	−0.0030 (16)	0.0003 (15)	−0.0043 (16)
C7	0.0094 (17)	0.022 (2)	0.0204 (19)	0.0034 (15)	0.0011 (15)	−0.0014 (17)
C8	0.0136 (18)	0.015 (2)	0.025 (2)	0.0006 (15)	0.0022 (16)	0.0026 (16)
O1	0.0113 (13)	0.0287 (16)	0.0184 (14)	0.0047 (11)	−0.0025 (11)	0.0040 (12)
O2	0.0215 (15)	0.050 (2)	0.0120 (14)	0.0047 (14)	0.0000 (12)	0.0016 (14)
O3	0.0275 (17)	0.0347 (19)	0.0254 (16)	0.0151 (14)	0.0062 (13)	0.0005 (14)
O4	0.0146 (14)	0.044 (2)	0.0296 (16)	0.0143 (13)	−0.0004 (13)	0.0056 (16)
O5	0.0141 (14)	0.068 (2)	0.0137 (14)	0.0083 (15)	−0.0024 (11)	−0.0071 (15)
O6	0.0174 (14)	0.0253 (16)	0.0160 (14)	0.0025 (12)	−0.0031 (11)	0.0028 (12)
O7	0.0446 (19)	0.0217 (16)	0.0145 (13)	0.0010 (15)	−0.0060 (14)	−0.0009 (12)
O8	0.0193 (14)	0.0233 (16)	0.0216 (14)	−0.0045 (12)	−0.0003 (12)	−0.0008 (12)

Geometric parameters (Å, º)

Zn1—O4^i	1.983 (3)	C5—H5	0.9300
Zn1—O1	2.036 (3)	C6—O5	1.375 (5)
Zn1—O7	2.040 (3)	C6—C7	1.383 (5)
Zn1—O8	2.088 (3)	C7—H7	0.9300
Zn1—O6	2.142 (3)	C8—O3	1.247 (5)
C1—O2	1.239 (5)	C8—O4	1.258 (5)
C1—O1	1.276 (5)	O4—Zn1^ii	1.983 (3)
C1—C2	1.504 (5)	O5—H5A	0.8200
C2—C3	1.388 (5)	O6—H6A	0.8500
C2—C7	1.395 (5)	O6—H6B	0.8500
C3—C4	1.383 (5)	O7—H7A	0.8500
C3—H3	0.9300	O7—H7B	0.8500
C4—C5	1.400 (6)	O8—H8A	0.8500
C4—C8	1.508 (5)	O8—H8B	0.8500
C5—C6	1.372 (5)
O4^i—Zn1—O1	116.59 (12)	C6—C5—H5	120.1
O4^i—Zn1—O7	96.52 (13)	C4—C5—H5	120.1
O1—Zn1—O7	146.83 (12)	C5—C6—O5	122.2 (4)
O4^i—Zn1—O8	90.99 (13)	C5—C6—C7	120.8 (4)
O1—Zn1—O8	95.39 (11)	O5—C6—C7	117.0 (3)
O7—Zn1—O8	85.28 (12)	C6—C7—C2	119.6 (3)
O4^i—Zn1—O6	94.90 (13)	C6—C7—H7	120.2
O1—Zn1—O6	88.82 (11)	C2—C7—H7	120.2
O7—Zn1—O6	86.45 (11)	O3—C8—O4	124.4 (4)
O8—Zn1—O6	170.34 (11)	O3—C8—C4	118.3 (4)
O2—C1—O1	120.4 (4)	O4—C8—C4	117.3 (4)
O2—C1—C2	121.8 (4)	C1—O1—Zn1	102.8 (2)
O1—C1—C2	117.8 (3)	C8—O4—Zn1^ii	133.8 (3)
C3—C2—C7	119.8 (3)	C6—O5—H5A	109.5
C3—C2—C1	121.0 (3)	Zn1—O6—H6A	106.7
C7—C2—C1	119.2 (3)	Zn1—O6—H6B	106.1
C4—C3—C2	120.1 (4)	H6A—O6—H6B	104.5
C4—C3—H3	119.9	Zn1—O7—H7A	120.9
C2—C3—H3	119.9	Zn1—O7—H7B	125.5
C3—C4—C5	119.8 (3)	H7A—O7—H7B	104.2
C3—C4—C8	120.7 (4)	Zn1—O8—H8A	114.5
C5—C4—C8	119.5 (3)	Zn1—O8—H8B	118.1
C6—C5—C4	119.8 (3)	H8A—O8—H8B	103.2
O2—C1—C2—C3	1.2 (6)	C3—C2—C7—C6	0.9 (6)
O1—C1—C2—C3	−178.5 (4)	C1—C2—C7—C6	−178.1 (4)
O2—C1—C2—C7	−179.9 (4)	C3—C4—C8—O3	−3.5 (6)
O1—C1—C2—C7	0.5 (6)	C5—C4—C8—O3	178.6 (4)
C7—C2—C3—C4	0.1 (6)	C3—C4—C8—O4	175.6 (4)
C1—C2—C3—C4	179.1 (4)	C5—C4—C8—O4	−2.4 (6)
C2—C3—C4—C5	−1.3 (6)	O2—C1—O1—Zn1	−2.2 (5)
C2—C3—C4—C8	−179.2 (4)	C2—C1—O1—Zn1	177.4 (3)
C3—C4—C5—C6	1.6 (6)	O4^i—Zn1—O1—C1	178.7 (2)
C8—C4—C5—C6	179.5 (4)	O7—Zn1—O1—C1	−4.7 (4)
C4—C5—C6—O5	−179.0 (4)	O8—Zn1—O1—C1	84.9 (3)
C4—C5—C6—C7	−0.6 (6)	O6—Zn1—O1—C1	−86.4 (3)
C5—C6—C7—C2	−0.6 (6)	O3—C8—O4—Zn1^ii	−4.2 (7)
O5—C6—C7—C2	177.8 (4)	C4—C8—O4—Zn1^ii	176.8 (3)

Symmetry codes: (i) x+1/2, y−1/2, −z+1; (ii) 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
O5—H5A···O2^iii	0.82	1.83	2.646 (4)	176
O6—H6A···O1^iv	0.85	1.83	2.642 (4)	158
O6—H6B···O3^v	0.85	1.83	2.656 (4)	162
O7—H7A···O6^vi	0.85	1.95	2.794 (4)	175
O7—H7B···O8^vii	0.85	2.28	2.966 (4)	138
O7—H7B···O4^viii	0.85	2.49	3.228 (5)	145
O8—H8A···O3^ix	0.85	1.83	2.677 (4)	172
O8—H8B···O5^x	0.85	1.86	2.711 (4)	177

Symmetry codes: (iii) −x+1/2, y, z−1/2; (iv) −x+1, −y+2, −z+1; (v) −x+1/2, −y+5/2, z; (vi) −x+1, y−1/2, −z+3/2; (vii) −x+1, y+1/2, −z+3/2; (viii) −x+1/2, y, z+1/2; (ix) −x+1/2, −y+3/2, z; (x) x, −y+3/2, z+1/2.