catena-Poly­[[aqua­zinc(II)]-μ-2-carboxyl­ato­phenoxy­acetato]

The —OCH₂CO₂ arm of the ligand in the title compound, [Zn(C₉H₆O₅)(H₂O)]_n, uses the single-bond carboxyl O atom, as well as the ether O atom, to chelate to the Zn atom; the other —CO₂ arm bridges adjacent Zn atoms into a helical chain that propagates by means of a 2₁ screw axis. The —OCH₂CO₂ arm features distinct single- and double-bond C—O distances; in the other —CO₂ arm, the C—O distances are interpreted in terms of a delocalized carboxyl group. The coordination about zinc is completed by a water mol­ecule, resulting a distorted ZnO₅ square-pyramidal arrangement in which the apical position is occupied by water.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.022
• wR factor = 0.060
• Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT411_ALERT_2_C Short Inter H...H Contact  H3     ..  H3      ..       2.12 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

   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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[aquazinc(II)]-µ-2-carboxylatophenoxyacetato]

Crystal data

[Zn(C9H6O5)(H2O)]	F(000) = 560
Mr = 277.52	Dx = 1.923 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 853 reflections
a = 8.157 (1) Å	θ = 2.3–27.1°
b = 6.7568 (8) Å	µ = 2.57 mm^−1
c = 17.451 (2) Å	T = 295 K
β = 94.697 (2)°	Block, colorless
V = 958.7 (2) Å^3	0.50 × 0.36 × 0.28 mm
Z = 4

Data collection

Bruker SMART 1K CCD diffractometer	2095 independent reflections
Radiation source: medium-focus sealed tube	1880 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
φ and ω scans	θmax = 27.1°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −10→10
Tmin = 0.331, Tmax = 0.487	k = −8→6
5672 measured reflections	l = −22→20

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)] = 0.022	Hydrogen site location: difmap (O-H) and geom (C-H)
wR(F^2) = 0.060	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0304P)^2 + 0.4871P] where P = (Fo^2 + 2Fc^2)/3
2095 reflections	(Δ/σ)max = 0.001
153 parameters	Δρmax = 0.31 e Å^−3
3 restraints	Δρmin = −0.36 e Å^−3

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

	x	y	z	Uiso*/Ueq
Zn1	0.56290 (2)	0.56938 (3)	0.27101 (1)	0.02441 (8)
O1	0.7391 (2)	0.3739 (2)	0.2903 (1)	0.0332 (3)
O2	0.8980 (2)	0.1337 (2)	0.3360 (1)	0.0347 (3)
O3	0.6345 (2)	0.6303 (2)	0.3971 (1)	0.0292 (3)
O4	0.4284 (2)	1.0838 (2)	0.3667 (1)	0.0428 (4)
O5	0.4405 (2)	0.8151 (2)	0.2944 (1)	0.0314 (3)
O1w	0.3850 (2)	0.3658 (2)	0.2620 (1)	0.0361 (3)
C1	0.8096 (2)	0.2820 (3)	0.3463 (1)	0.0245 (4)
C2	0.7970 (2)	0.3428 (3)	0.4282 (1)	0.0228 (3)
C3	0.8789 (2)	0.2255 (3)	0.4843 (1)	0.0321 (4)
C4	0.8852 (3)	0.2706 (3)	0.5615 (1)	0.0360 (5)
C5	0.8098 (3)	0.4411 (3)	0.5837 (1)	0.0341 (4)
C6	0.7254 (2)	0.5611 (3)	0.5298 (1)	0.0300 (4)
C7	0.7176 (2)	0.5127 (3)	0.4523 (1)	0.0224 (3)
C8	0.5731 (3)	0.8160 (3)	0.4218 (1)	0.0312 (4)
C9	0.4746 (2)	0.9135 (3)	0.3554 (1)	0.0281 (4)
H1w1	0.399 (3)	0.272 (3)	0.294 (1)	0.055 (8)*
H1w2	0.287 (2)	0.372 (4)	0.243 (1)	0.048 (7)*
H3	0.9316	0.1117	0.4691	0.038*
H4	0.9392	0.1876	0.5978	0.043*
H5	0.8158	0.4758	0.6355	0.041*
H6	0.6735	0.6749	0.5455	0.036*
H8a	0.6640	0.9007	0.4400	0.037*
H8b	0.5041	0.7951	0.4638	0.037*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0265 (1)	0.0238 (1)	0.0229 (1)	0.0016 (1)	0.0016 (1)	0.0016 (1)
O1	0.036 (1)	0.040 (1)	0.023 (1)	0.015 (1)	0.002 (1)	0.000 (1)
O2	0.048 (1)	0.030 (1)	0.027 (1)	0.015 (1)	0.006 (1)	−0.003 (1)
O3	0.039 (1)	0.022 (1)	0.026 (1)	0.011 (1)	−0.001 (1)	−0.002 (1)
O4	0.062 (1)	0.023 (1)	0.043 (1)	0.015 (1)	0.005 (1)	0.003 (1)
O5	0.033 (1)	0.028 (1)	0.034 (1)	0.007 (1)	0.001 (1)	0.000 (1)
O1w	0.031 (1)	0.031 (1)	0.045 (1)	−0.007 (1)	−0.005 (1)	0.011 (1)
C1	0.025 (1)	0.024 (1)	0.025 (1)	0.001 (1)	0.003 (1)	−0.003 (1)
C2	0.024 (1)	0.022 (1)	0.023 (1)	0.001 (1)	0.004 (1)	−0.001 (1)
C3	0.036 (1)	0.030 (1)	0.030 (1)	0.013 (1)	0.003 (1)	0.001 (1)
C4	0.039 (1)	0.042 (1)	0.027 (1)	0.011 (1)	0.001 (1)	0.008 (1)
C5	0.037 (1)	0.043 (1)	0.022 (1)	0.003 (1)	0.003 (1)	−0.002 (1)
C6	0.033 (1)	0.029 (1)	0.028 (1)	0.005 (1)	0.005 (1)	−0.006 (1)
C7	0.021 (1)	0.021 (1)	0.025 (1)	0.000 (1)	0.002 (1)	0.001 (1)
C8	0.039 (1)	0.020 (1)	0.035 (1)	0.006 (1)	−0.001 (1)	−0.004 (1)
C9	0.029 (1)	0.023 (1)	0.034 (1)	0.001 (1)	0.008 (1)	0.003 (1)

Geometric parameters (Å, º)

Zn1—O1	1.961 (1)	C3—C4	1.378 (3)
Zn1—O2^i	1.969 (1)	C4—C5	1.377 (3)
Zn1—O3	2.268 (1)	C5—C6	1.383 (3)
Zn1—O5	1.996 (1)	C6—C7	1.387 (3)
Zn1—O1w	1.997 (1)	C8—C9	1.507 (3)
C1—O1	1.257 (2)	O1w—H1w1	0.85 (1)
C1—O2	1.256 (2)	O1w—H1w2	0.84 (1)
O3—C7	1.383 (2)	C3—H3	0.93
O3—C8	1.430 (2)	C4—H4	0.93
C9—O4	1.232 (2)	C5—H5	0.93
C9—O5	1.267 (2)	C6—H6	0.93
C1—C2	1.498 (2)	C8—H8a	0.97
C2—C3	1.387 (3)	C8—H8b	0.97
C2—C7	1.400 (2)
O1—Zn1—O2^i	97.92 (6)	C5—C6—C7	120.4 (2)
O1—Zn1—O3	80.15 (5)	O3—C7—C6	121.6 (2)
O1—Zn1—O5	153.75 (6)	O3—C7—C2	118.3 (2)
O1—Zn1—O1w	93.88 (7)	C6—C7—C2	120.1 (2)
O2^i—Zn1—O3	146.27 (6)	O3—C8—C9	109.3 (2)
O2^i—Zn1—O5	97.64 (6)	O4—C9—O5	125.1 (2)
O2^i—Zn1—O1w	104.49 (6)	O4—C9—C8	115.9 (2)
O3—Zn1—O5	75.17 (5)	O5—C9—C8	118.9 (2)
O3—Zn1—O1w	109.24 (6)	Zn1—O1w—H1w1	114 (2)
O5—Zn1—O1w	102.50 (6)	Zn1—O1w—H1w2	131 (2)
C1—O1—Zn1	138.4 (1)	H1w1—O1w—H1w2	111 (2)
C1—O2—Zn1^ii	116.8 (1)	C2—C3—H3	118.6
C7—O3—C8	117.3 (1)	C4—C3—H3	118.6
C7—O3—Zn1	130.1 (1)	C5—C4—H4	120.7
C8—O3—Zn1	112.5 (1)	C3—C4—H4	120.7
C9—O5—Zn1	122.0 (1)	C4—C5—H5	119.7
O2—C1—O1	120.9 (2)	C6—C5—H5	119.7
O2—C1—C2	116.1 (2)	C5—C6—H6	119.8
O1—C1—C2	122.9 (2)	C7—C6—H6	119.8
C3—C2—C7	117.6 (2)	O3—C8—H8a	109.8
C3—C2—C1	116.7 (2)	C9—C8—H8a	109.8
C7—C2—C1	125.6 (2)	O3—C8—H8b	109.8
C2—C3—C4	122.7 (2)	C9—C8—H8b	109.8
C5—C4—C3	118.7 (2)	H8a—C8—H8b	108.3
C4—C5—C6	120.5 (2)
O2^i—Zn1—O1—C1	168.8 (2)	O1—C1—C2—C7	−4.8 (3)
O1w—Zn1—O1—C1	−86.0 (2)	C7—C2—C3—C4	−0.4 (3)
O5—Zn1—O1—C1	42.9 (3)	C1—C2—C3—C4	176.3 (2)
O3—Zn1—O1—C1	22.9 (2)	C2—C3—C4—C5	−1.3 (3)
O1—Zn1—O3—C7	−20.2 (2)	C3—C4—C5—C6	2.0 (3)
O2^i—Zn1—O3—C7	−109.7 (2)	C4—C5—C6—C7	−1.0 (3)
O1w—Zn1—O3—C7	70.5 (2)	C8—O3—C7—C6	7.2 (3)
O5—Zn1—O3—C7	168.8 (2)	Zn1—O3—C7—C6	−168.6 (1)
O1—Zn1—O3—C8	163.9 (1)	C8—O3—C7—C2	−171.9 (2)
O2^i—Zn1—O3—C8	74.4 (2)	Zn1—O3—C7—C2	12.4 (2)
O1w—Zn1—O3—C8	−105.4 (1)	C5—C6—C7—O3	−179.8 (2)
O5—Zn1—O3—C8	−7.1 (1)	C5—C6—C7—C2	−0.7 (3)
O1—Zn1—O5—C9	−6.7 (2)	C3—C2—C7—O3	−179.5 (2)
O2^i—Zn1—O5—C9	−132.7 (2)	C1—C2—C7—O3	4.2 (3)
O1w—Zn1—O5—C9	120.6 (2)	C3—C2—C7—C6	1.4 (3)
O3—Zn1—O5—C9	13.7 (1)	C1—C2—C7—C6	−174.9 (2)
Zn1^ii—O2—C1—O1	5.7 (2)	C7—O3—C8—C9	−175.2 (2)
Zn1^ii—O2—C1—C2	−173.2 (1)	Zn1—O3—C8—C9	1.3 (2)
Zn1—O1—C1—O2	165.0 (2)	Zn1—O5—C9—O4	164.8 (2)
Zn1—O1—C1—C2	−16.3 (3)	Zn1—O5—C9—C8	−18.0 (2)
O2—C1—C2—C3	−2.3 (3)	O3—C8—C9—O4	−173.0 (2)
O1—C1—C2—C3	178.9 (2)	O3—C8—C9—O5	9.6 (3)
O2—C1—C2—C7	174.0 (2)

Symmetry codes: (i) −x+3/2, y+1/2, −z+1/2; (ii) −x+3/2, y−1/2, −z+1/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O4^iii	0.85 (1)	1.80 (1)	2.644 (2)	176 (3)
O1w—H1w2···O5^iv	0.84 (1)	1.95 (1)	2.776 (2)	166 (2)

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