Poly­[zinc(II)-μ₄-1,4-phenyl­ene­dioxy­diacetato-κ²O:O′]

The geometry of the Zn atom in the title compound, [Zn(C₁₀H₈O₆)]_n, is tetrahedral, but distorted towards trigonal–pyramidal by interaction with the ether O atom of one of the oxy­acetate arms [Zn...O = 2.570 (2) Å].

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.035
• wR factor = 0.088
• Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.289     0.685
            Tmin' and Tmax expected:      0.392     0.664
            RR' =      0.714
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.69

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
PLAT301_ALERT_3_C Main Residue  Disorder .........................      19.00 Perc.
PLAT410_ALERT_2_C Short Intra H...H Contact  H7B    ..  H9      ..       1.93 Ang.

   0 ALERT level A = In general: serious problem
   2 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); 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[zinc(II)-µ-1,4-phenylenedioxydiacetato-κ²O:O']

Crystal data

[Zn(C10H8O6)]	F(000) = 584
Mr = 289.53	Dx = 1.877 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6462 reflections
a = 4.7934 (9) Å	θ = 4.1–27.5°
b = 23.634 (4) Å	µ = 2.41 mm^−1
c = 9.340 (1) Å	T = 295 K
β = 104.48 (3)°	Prism, colorless
V = 1024.5 (3) Å^3	0.38 × 0.25 × 0.17 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	2348 independent reflections
Radiation source: fine-focus sealed tube	2002 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −6→5
Tmin = 0.289, Tmax = 0.685	k = −30→30
9743 measured reflections	l = −12→12

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.088	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0432P)^2 + 0.9852P] where P = (Fo^2 + 2Fc^2)/3
2348 reflections	(Δ/σ)max = 0.001
166 parameters	Δρmax = 0.48 e Å^−3
16 restraints	Δρmin = −0.40 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	−0.04450 (7)	0.29866 (1)	0.35512 (3)	0.0281 (1)
O1	0.3317 (4)	0.3218 (1)	0.3260 (2)	0.0344 (5)
O2	0.6698 (4)	0.3426 (1)	0.2119 (2)	0.0340 (4)
O3	0.3099 (5)	0.3892 (1)	−0.0234 (2)	0.0345 (5)
O4	−0.0147 (5)	0.2735 (1)	0.5580 (2)	0.0348 (5)
O5	−0.1116 (5)	0.2794 (1)	0.7780 (2)	0.0410 (5)
O6	−0.0580 (5)	0.3843 (1)	0.5227 (2)	0.0392 (5)
C1	0.4109 (6)	0.3414 (1)	0.2175 (3)	0.0257 (5)
C2	0.1874 (6)	0.3647 (1)	0.0865 (3)	0.0315 (6)
C3	0.4038 (6)	0.4444 (1)	−0.0041 (3)	0.0270 (5)
C4	0.458 (1)	0.4739 (2)	0.1271 (5)	0.0300 (8)	0.50
C5	0.542 (1)	0.5302 (2)	0.1291 (5)	0.0305 (8)	0.50
C4'	0.274 (1)	0.4866 (2)	0.0630 (6)	0.0300 (8)	0.50
C5'	0.371 (1)	0.5418 (2)	0.0654 (6)	0.0305 (8)	0.50
C6	−0.0847 (6)	0.3001 (1)	0.6592 (3)	0.0290 (6)
C7	−0.1483 (8)	0.3624 (1)	0.6447 (3)	0.0411 (8)
C8	−0.0351 (6)	0.4423 (1)	0.5148 (3)	0.0273 (6)
C9	−0.003 (1)	0.4779 (2)	0.6368 (5)	0.0320 (8)	0.50
C10	0.039 (1)	0.5354 (2)	0.6220 (4)	0.0316 (8)	0.50
C9'	−0.220 (1)	0.4790 (2)	0.5600 (6)	0.0320 (8)	0.50
C10'	−0.181 (1)	0.5369 (2)	0.5473 (6)	0.0316 (8)	0.50
H2a	0.0585	0.3343	0.0418	0.038*
H2b	0.0737	0.3931	0.1211	0.038*
H4	0.4387	0.4563	0.2133	0.036*	0.50
H5	0.5624	0.5513	0.2152	0.037*	0.50
H4'	0.1242	0.4775	0.1056	0.036*	0.50
H5'	0.2843	0.5699	0.1087	0.037*	0.50
H7a	−0.3534	0.3687	0.6305	0.049*
H7b	−0.0479	0.3817	0.7344	0.049*
H9	−0.0091	0.4630	0.7282	0.038*	0.50
H10	0.0687	0.5589	0.7043	0.038*	0.50
H9'	−0.3681	0.4652	0.5984	0.038*	0.50
H10'	−0.3003	0.5621	0.5804	0.038*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0351 (2)	0.0270 (2)	0.0251 (2)	−0.0017 (1)	0.0129 (1)	0.0026 (1)
O1	0.032 (1)	0.043 (1)	0.030 (1)	−0.002 (1)	0.011 (1)	0.009 (1)
O2	0.030 (1)	0.039 (1)	0.036 (1)	−0.001 (1)	0.013 (1)	0.004 (1)
O3	0.047 (1)	0.031 (1)	0.027 (1)	−0.007 (1)	0.012 (1)	0.003 (1)
O4	0.058 (1)	0.024 (1)	0.027 (1)	0.005 (1)	0.017 (1)	0.002 (1)
O5	0.072 (2)	0.029 (1)	0.028 (1)	0.003 (1)	0.025 (1)	0.006 (1)
O6	0.072 (2)	0.021 (1)	0.031 (1)	−0.003 (1)	0.025 (1)	0.001 (1)
C1	0.028 (1)	0.023 (1)	0.028 (1)	−0.003 (1)	0.010 (1)	−0.001 (1)
C2	0.034 (2)	0.032 (2)	0.030 (1)	−0.008 (1)	0.009 (1)	0.004 (1)
C3	0.030 (1)	0.025 (1)	0.025 (1)	−0.002 (1)	0.006 (1)	0.003 (1)
C4	0.033 (2)	0.035 (2)	0.026 (2)	−0.003 (2)	0.014 (2)	0.007 (2)
C5	0.033 (2)	0.034 (2)	0.028 (2)	0.003 (2)	0.014 (2)	0.001 (2)
C4'	0.033 (2)	0.035 (2)	0.026 (2)	−0.003 (2)	0.014 (2)	0.007 (2)
C5'	0.033 (2)	0.034 (2)	0.028 (2)	0.003 (2)	0.014 (2)	0.001 (2)
C6	0.041 (2)	0.023 (1)	0.024 (1)	−0.001 (1)	0.010 (1)	−0.001 (1)
C7	0.073 (2)	0.024 (1)	0.035 (2)	0.000 (2)	0.029 (2)	0.001 (1)
C8	0.037 (2)	0.020 (1)	0.025 (1)	0.000 (1)	0.008 (1)	0.001 (1)
C9	0.043 (2)	0.028 (2)	0.027 (2)	−0.002 (2)	0.012 (2)	0.001 (2)
C10	0.046 (2)	0.026 (2)	0.025 (2)	−0.001 (2)	0.012 (2)	−0.003 (2)
C9'	0.043 (2)	0.028 (2)	0.027 (2)	−0.002 (2)	0.012 (2)	0.001 (2)
C10'	0.046 (2)	0.026 (2)	0.025 (2)	−0.001 (2)	0.012 (2)	−0.003 (2)

Geometric parameters (Å, º)

Zn1—O1	1.967 (2)	C5—C3^iii	1.394 (3)
Zn1—O2^i	1.956 (2)	C5—H5	0.9300
Zn1—O4	1.957 (2)	C4'—C5'	1.384 (4)
Zn1—O5^ii	1.977 (2)	C4'—H4'	0.9300
Zn1—O6	2.570 (2)	C5'—C3^iii	1.380 (3)
O1—C1	1.256 (3)	C5'—H5'	0.9300
O2—C1	1.256 (3)	C6—C7	1.504 (4)
O3—C3	1.377 (3)	C7—H7a	0.9700
O3—C2	1.427 (3)	C7—H7b	0.9700
O4—C6	1.248 (3)	C8—C10^iv	1.378 (3)
O5—C6	1.248 (3)	C8—C9'	1.379 (4)
O6—C8	1.379 (3)	C8—C9	1.394 (4)
O6—C7	1.414 (3)	C8—C10'^iv	1.397 (3)
C1—C2	1.515 (4)	C9—C10	1.386 (4)
C2—H2a	0.9700	C9—H9	0.9300
C2—H2a	0.9700	C10—C8^iv	1.378 (3)
C3—C4	1.376 (4)	C10—H10	0.9300
C3—C5'^iii	1.380 (3)	C9'—C10'	1.391 (4)
C3—C5^iii	1.394 (3)	C9'—H9'	0.9300
C3—C4'	1.402 (4)	C10'—C8^iv	1.397 (3)
C4—C5	1.389 (4)	C10'—H10'	0.9300
C4—H4	0.9300
O1—Zn1—O2^i	105.5 (1)	C5'—C4'—H4'	120.3
O1—Zn1—O4	111.8 (1)	C3—C4'—H4'	120.3
O1—Zn1—O5^ii	106.3 (1)	C3^iii—C5'—C4'	120.7 (4)
O2^i—Zn1—O4	133.8 (1)	C3^iii—C5'—H5'	119.6
O2^i—Zn1—O5^ii	102.9 (1)	C4'—C5'—H5'	119.6
O4—Zn1—O5^ii	92.0 (1)	O5—C6—O4	125.7 (3)
C1—O1—Zn1	133.3 (2)	O5—C6—C7	113.6 (2)
C1—O2—Zn1^v	119.3 (2)	O4—C6—C7	120.7 (2)
C3—O3—C2	118.1 (2)	O6—C7—C6	109.6 (2)
C6—O4—Zn1	127.7 (2)	O6—C7—H7a	109.8
C6—O5—Zn1^vi	130.2 (2)	C6—C7—H7a	109.8
C8—O6—C7	116.9 (2)	O6—C7—H7b	109.8
O2—C1—O1	122.9 (3)	C6—C7—H7b	109.8
O2—C1—C2	117.7 (2)	H7a—C7—H7b	108.2
O1—C1—C2	119.4 (2)	C10^iv—C8—O6	116.6 (3)
O3—C2—C1	113.2 (2)	C10^iv—C8—C9'	100.6 (4)
O3—C2—H2a	108.9	O6—C8—C9'	122.8 (3)
C1—C2—H2a	108.9	C10^iv—C8—C9	120.1 (3)
O3—C2—H2b	108.9	O6—C8—C9	123.3 (3)
C1—C2—H2b	108.9	C9'—C8—C9	47.1 (3)
H2a—C2—H2b	107.8	C10^iv—C8—C10'^iv	47.1 (3)
C4—C3—O3	125.3 (3)	O6—C8—C10'^iv	116.7 (3)
C4—C3—C5'^iii	104.9 (3)	C9'—C8—C10'^iv	120.4 (3)
O3—C3—C5'^iii	115.6 (3)	C9—C8—C10'^iv	100.7 (3)
C4—C3—C5^iii	119.7 (3)	C10—C9—C8	119.9 (4)
O3—C3—C5^iii	114.9 (3)	C10—C9—H9	120.0
O3—C3—C4'	124.4 (3)	C8—C9—H9	120.0
C5'^iii—C3—C4'	119.8 (3)	C8^iv—C10—C9	119.9 (4)
C5^iii—C3—C4'	105.4 (3)	C8^iv—C10—H10	120.0
C3—C4—C5	119.1 (4)	C9—C10—H10	120.0
C3—C4—H4	120.5	C8—C9'—C10'	118.8 (4)
C5—C4—H4	120.5	C8—C9'—H9'	120.6
C4—C5—C3^iii	121.0 (4)	C10'—C9'—H9'	120.6
C4—C5—H5	119.5	C9'—C10'—C8^iv	120.8 (4)
C3^iii—C5—H5	119.5	C9'—C10'—H10'	119.6
C5'—C4'—C3	119.5 (4)	C8^iv—C10'—H10'	119.6
O2^i—Zn1—O1—C1	−26.1 (3)	C5'^iii—C3—C4'—C5'	0.8 (8)
O4—Zn1—O1—C1	−178.3 (3)	C5^iii—C3—C4'—C5'	−38.7 (6)
O5^ii—Zn1—O1—C1	82.8 (3)	C3—C4'—C5'—C3^iii	−0.8 (8)
O2^i—Zn1—O4—C6	−38.3 (3)	Zn1^vi—O5—C6—O4	2.5 (5)
O1—Zn1—O4—C6	103.1 (3)	Zn1^vi—O5—C6—C7	−178.0 (2)
O5^ii—Zn1—O4—C6	−148.4 (3)	Zn1—O4—C6—O5	166.3 (2)
Zn1^v—O2—C1—O1	13.3 (4)	Zn1—O4—C6—C7	−13.1 (4)
Zn1^v—O2—C1—C2	−166.57 (18)	C8—O6—C7—C6	−164.6 (3)
Zn1—O1—C1—O2	−164.7 (2)	O5—C6—C7—O6	168.4 (3)
Zn1—O1—C1—C2	15.1 (4)	O4—C6—C7—O6	−12.1 (4)
C3—O3—C2—C1	−83.7 (3)	C7—O6—C8—C10^iv	−159.9 (4)
O2—C1—C2—O3	−4.6 (4)	C7—O6—C8—C9'	−35.3 (5)
O1—C1—C2—O3	175.6 (2)	C7—O6—C8—C9	21.6 (5)
C2—O3—C3—C4	17.3 (5)	C7—O6—C8—C10'^iv	147.0 (4)
C2—O3—C3—C5'^iii	151.0 (3)	C10^iv—C8—C9—C10	−2.9 (9)
C2—O3—C3—C5^iii	−165.8 (3)	O6—C8—C9—C10	175.6 (4)
C2—O3—C3—C4'	−33.6 (4)	C9'—C8—C9—C10	−78.5 (6)
O3—C3—C4—C5	−177.7 (4)	C10'^iv—C8—C9—C10	43.4 (6)
C5'^iii—C3—C4—C5	44.8 (6)	C8—C9—C10—C8^iv	2.9 (9)
C5^iii—C3—C4—C5	5.6 (8)	C10^iv—C8—C9'—C10'	−48.2 (6)
C4'—C3—C4—C5	−73.7 (6)	O6—C8—C9'—C10'	−179.7 (4)
C3—C4—C5—C3^iii	−5.7 (8)	C9—C8—C9'—C10'	73.2 (6)
C4—C3—C4'—C5'	79.1 (6)	C10'^iv—C8—C9'—C10'	−2.1 (8)
O3—C3—C4'—C5'	−174.5 (4)	C8—C9'—C10'—C8^iv	2.1 (8)

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