catena-Poly­[tetra­aqua­zinc(II)-μ-benzene-1,4-dioxy­acetato-κ²O:O′]

In the title complex, [Zn(1,4-BDOA)(H₂O)₄]_n or [Zn(C₁₀H₈O₆)(H₂O)₄]_n (where 1,4-BDOA²⁻ is the benzene-1,4-dioxy­acetate dianion), the Zn^II atom and the 1,4-BDOA²⁻ ligand build up a one-dimensional polymer chain along c. The Zn^II atom, located on an inversion center, shows an octahedral coordination geometry, defined by two carboxyl O atoms of different benzene-1,4-dioxy­acetate ligands and four water mol­ecules. Adjacent Zn^II atoms are bridged by bis-monodentate carboxyl­ate groups of the centrosymmetric 1,4-BDOA²⁻ ligands, to furnish the one-dimensional chain along the c axis; the Zn...Zn separation within the polymer is 14.717 (3) Å. A hydrogen-bonded supramolecular architecture is formed via O—H...O intermolecular hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.034
• wR factor = 0.090
• Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.52
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.07
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          4

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: ORTEPIII (Burnett & Johnson, 1996); molecular graphics: SHELXL97.

'catena-Poly[tetraaquazinc(II)-µ-benzene-1,4-dioxyacetato-κ²O,O']'

Crystal data

[Zn(C10H8O6)(H2O)4]	Z = 1
Mr = 361.62	F(000) = 186
Triclinic, P1	Dx = 1.801 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 4.9243 (10) Å	Cell parameters from 3048 reflections
b = 5.7865 (12) Å	θ = 3.9–27.4°
c = 11.843 (2) Å	µ = 1.89 mm^−1
α = 92.21 (3)°	T = 293 K
β = 95.08 (3)°	Prism, colorless
γ = 96.86 (3)°	0.38 × 0.26 × 0.18 mm
V = 333.32 (12) Å^3

Data collection

Rigaku R-AXIS RAPID diffractometer	1531 independent reflections
Radiation source: fine-focus sealed tube	1475 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.5°
ω scan	h = −6→5
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −7→7
Tmin = 0.522, Tmax = 0.712	l = −15→15
3198 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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.090	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0685P)^2 + 0.0789P] where P = (Fo^2 + 2Fc^2)/3
1531 reflections	(Δ/σ)max < 0.001
109 parameters	Δρmax = 0.76 e Å^−3
6 restraints	Δρmin = −0.30 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Zn1	0.5000	0.5000	0.5000	0.0274 (1)
O1	0.2503 (3)	0.5996 (3)	0.3626 (1)	0.0335 (3)
O2	0.5190 (3)	0.8944 (3)	0.2963 (1)	0.0330 (3)
O3	−0.0975 (3)	0.5601 (3)	0.1813 (1)	0.0330 (3)
O1W	0.2340 (3)	0.1991 (3)	0.5013 (1)	0.0337 (3)
O2W	0.2609 (3)	0.6764 (3)	0.6111 (1)	0.0320 (3)
C1	0.3072 (4)	0.7494 (3)	0.2916 (2)	0.0259 (4)
C2	0.0998 (4)	0.7619 (4)	0.1888 (2)	0.0290 (4)
C3	−0.2928 (4)	0.5388 (4)	0.0896 (2)	0.0284 (4)
C4	−0.4777 (4)	0.3362 (4)	0.0815 (2)	0.0329 (4)
C5	−0.6846 (4)	0.2972 (4)	−0.0074 (2)	0.0332 (4)
H1W1	0.261 (5)	0.154 (6)	0.568 (1)	0.051*
H1W2	0.069 (3)	0.221 (6)	0.487 (2)	0.051*
H2W1	0.164 (5)	0.591 (4)	0.652 (2)	0.048*
H2W2	0.352 (5)	0.790 (3)	0.648 (2)	0.048*
H2A	0.0088	0.9006	0.1966	0.035*
H2B	0.1938	0.7704	0.1202	0.035*
H4	−0.4629	0.2257	0.1360	0.040*
H5	−0.8079	0.1615	−0.0119	0.040*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0221 (2)	0.0296 (2)	0.0285 (2)	−0.0021 (1)	−0.0030 (1)	0.0056 (1)
O1	0.0238 (7)	0.0415 (8)	0.0320 (7)	−0.0046 (6)	−0.0061 (6)	0.0096 (6)
O2	0.0288 (7)	0.0350 (8)	0.0316 (8)	−0.0063 (6)	−0.0036 (6)	0.0029 (6)
O3	0.0276 (7)	0.0392 (8)	0.0285 (7)	−0.0056 (6)	−0.0087 (6)	0.0091 (6)
O1W	0.0254 (7)	0.0331 (8)	0.0400 (8)	−0.0025 (6)	−0.0057 (6)	0.0069 (6)
O2W	0.0288 (7)	0.0328 (8)	0.0326 (8)	−0.0037 (6)	0.0025 (6)	0.0022 (6)
C1	0.0228 (9)	0.0304 (9)	0.0238 (8)	0.0026 (7)	−0.0011 (7)	0.0013 (7)
C2	0.0246 (9)	0.035 (1)	0.0252 (9)	−0.0018 (7)	−0.0038 (7)	0.0062 (7)
C3	0.0223 (9)	0.037 (1)	0.0246 (9)	0.0001 (7)	−0.0032 (7)	0.0028 (8)
C4	0.030 (1)	0.037 (1)	0.0291 (9)	−0.0026 (8)	−0.0056 (8)	0.0093 (8)
C5	0.0278 (9)	0.037 (1)	0.031 (1)	−0.0052 (8)	−0.0048 (8)	0.0078 (8)

Geometric parameters (Å, º)

Zn1—O1	2.093 (2)	O2W—H2W1	0.84 (2)
Zn1—O1W	2.051 (2)	O2W—H2W2	0.84 (2)
Zn1—O2W	2.148 (2)	C1—C2	1.528 (3)
O1—C1	1.256 (3)	C2—H2A	0.9700
O2—C1	1.254 (3)	C2—H2B	0.9700
Zn1—O1^i	2.0926 (16)	C3—C4	1.391 (3)
Zn1—O1W^i	2.0513 (17)	C3—C5^ii	1.392 (3)
Zn1—O2W^i	2.1483 (16)	C4—C5	1.390 (3)
O3—C3	1.377 (2)	C4—H4	0.9300
O3—C2	1.421 (3)	C5—C3^ii	1.392 (3)
O1W—H1W1	0.85 (2)	C5—H5	0.9300
O1W—H1W2	0.84 (2)
O1^i—Zn1—O1	180.0	O2—C1—C2	115.4 (2)
O1^i—Zn1—O2W	91.72 (6)	O3—C2—C1	109.2 (2)
O1—Zn1—O2W	88.28 (6)	O3—C2—H2A	109.8
O1W—Zn1—O1	88.40 (7)	O3—C2—H2B	109.8
O1W^i—Zn1—O1	91.60 (7)	O3—C3—C4	115.7 (2)
O1W^i—Zn1—O1W	180.0	O3—C3—C5^ii	124.9 (2)
O1W—Zn1—O2W	90.75 (7)	C1—O1—Zn1	129.0 (1)
O1W^i—Zn1—O2W	89.25 (7)	C1—C2—H2A	109.8
O2W—Zn1—O2W^i	180.00 (6)	C1—C2—H2B	109.8
O1^i—Zn1—O2W^i	88.28 (6)	C3—O3—C2	116.6 (2)
O1—Zn1—O2W^i	91.72 (6)	C3—C4—H4	119.7
O1W^i—Zn1—O1^i	88.40 (7)	C3^ii—C5—H5	120.0
O1W—Zn1—O1^i	91.60 (7)	C4—C3—C5^ii	119.4 (2)
O1W^i—Zn1—O2W^i	90.75 (7)	C4—C5—C3^ii	120.0 (2)
O1W—Zn1—O2W^i	89.25 (7)	C4—C5—H5	120.0
Zn1—O1W—H1W1	104 (2)	C5—C4—C3	120.6 (2)
Zn1—O1W—H1W2	112 (2)	C5—C4—H4	119.7
Zn1—O2W—H2W1	116 (2)	H1W1—O1W—H1W2	111 (2)
Zn1—O2W—H2W2	113 (2)	H2W1—O2W—H2W2	112 (2)
O1—C1—C2	118.0 (2)	H2A—C2—H2B	108.3
O2—C1—O1	126.6 (2)
Zn1—O1—C1—O2	−9.7 (3)	O2W—Zn1—O1—C1	107.9 (2)
Zn1—O1—C1—C2	170.9 (1)	O2W^i—Zn1—O1—C1	−72.1 (2)
O1—C1—C2—O3	−12.9 (3)	C2—O3—C3—C4	177.7 (2)
O2—C1—C2—O3	167.7 (2)	C2—O3—C3—C5^ii	−2.4 (3)
O3—C3—C4—C5	179.6 (2)	C3—O3—C2—C1	−177.0 (2)
O1W^i—Zn1—O1—C1	18.7 (2)	C3—C4—C5—C3^ii	0.3 (4)
O1W—Zn1—O1—C1	−161.3 (2)	C5^ii—C3—C4—C5	−0.3 (4)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x−1, −y+1, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O2^i	0.85 (2)	1.91 (2)	2.694 (2)	154 (3)
O1W—H1W2···O2W^iii	0.84 (2)	2.07 (2)	2.855 (2)	155 (2)
O2W—H2W1···O1^iii	0.84 (2)	2.19 (2)	2.864 (2)	137 (2)
O2W—H2W1···O3^iii	0.84 (2)	2.23 (2)	2.985 (2)	150 (2)
O2W—H2W2···O2^iv	0.84 (2)	1.93 (2)	2.735 (2)	162 (3)

Symmetry codes: (i) −x+1, −y+1, −z+1; (iii) −x, −y+1, −z+1; (iv) −x+1, −y+2, −z+1.