catena-Poly[[diaqua­zinc(II)]-μ-4-carboxyl­atophenoxy­acetato]

The carboxyl­ate dianion in the polymeric title compound, [Zn(C₉H₆O₅)(H₂O)₂]_n, which is disordered over a centre of inversion, links diaqua­zinc(II) units into a zigzag chain; the chains interact through hydrogen bonds to form layers. The six-coordinate metal atom lies on a special position of site symmetry 2.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](O-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.045
• wR factor = 0.114
• Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      32.00 Perc.

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          6
PLAT215_ALERT_3_C Disordered C6      has ADP max/min Ratio .......       3.50
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28
PLAT415_ALERT_2_C Short Inter D-H..H-X       H1W1   ..  H7      ..       2.11 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.82(3), Rep   1.830(10) ......       3.00 su-Rat
              H1#  -O1      1.555   3.555

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   2 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: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[-diaquazinc(II)]-µ-4-carboxylatophenoxyacetato]

Crystal data

[Zn(C9H6O5)(H2O)2]	F(000) = 600
Mr = 295.54	Dx = 1.905 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 4330 reflections
a = 11.853 (2) Å	θ = 3.8–27.4°
b = 5.0520 (9) Å	µ = 2.41 mm^−1
c = 17.641 (3) Å	T = 295 K
β = 102.720 (9)°	Block, colorless
V = 1030.5 (3) Å^3	0.34 × 0.25 × 0.18 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	1192 independent reflections
Radiation source: fine-focus sealed tube	1048 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
ω scan	θmax = 27.5°, θmin = 3.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −15→15
Tmin = 0.441, Tmax = 0.671	k = −6→6
4588 measured reflections	l = −22→22

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)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.114	H atoms treated by a mixture of independent and constrained refinement
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0475P)^2 + 5.0313P] where P = (Fo^2 + 2Fc^2)/3
1192 reflections	(Δ/σ)max = 0.001
108 parameters	Δρmax = 0.51 e Å^−3
11 restraints	Δρmin = −0.39 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Zn1	0.5000	1.1101 (1)	0.7500	0.0356 (2)
O1	0.3054 (3)	0.9418 (7)	0.6962 (2)	0.054 (1)
O2	0.4655 (2)	0.8399 (5)	0.66111 (15)	0.038 (1)
O3	0.3449 (6)	0.464 (2)	0.5715 (5)	0.045 (2)	0.50
O1w	0.5858 (3)	1.3869 (6)	0.7068 (2)	0.050 (1)
C1	0.3576 (4)	0.8052 (7)	0.6548 (2)	0.040 (1)
C2	0.2721 (7)	0.602 (2)	0.6099 (6)	0.040 (2)	0.50
C3	0.2861 (4)	0.281 (1)	0.5183 (3)	0.034 (2)	0.50
C4	0.1684 (4)	0.226 (1)	0.5046 (4)	0.032 (2)	0.50
C5	0.1205 (3)	0.037 (1)	0.4498 (4)	0.031 (2)	0.50
C6	0.1901 (5)	−0.098 (1)	0.4087 (3)	0.032 (2)	0.50
C7	0.3078 (5)	−0.042 (1)	0.4224 (3)	0.045 (2)	0.50
C8	0.3557 (3)	0.147 (1)	0.4772 (3)	0.052 (2)	0.50
H1w1	0.655 (2)	1.388 (9)	0.701 (3)	0.060*
H1w2	0.550 (3)	1.522 (7)	0.685 (3)	0.060*
H2a	0.2412	0.4874	0.6446	0.048*	0.50
H2b	0.2090	0.6862	0.5737	0.048*	0.50
H4	0.1218	0.3160	0.5321	0.039*	0.50
H5	0.0418	−0.0003	0.4407	0.037*	0.50
H7	0.3544	−0.1323	0.3949	0.054*	0.50
H8	0.4344	0.1840	0.4863	0.062*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.0447 (4)	0.0220 (3)	0.0358 (4)	0.000	−0.0008 (3)	0.000
O1	0.042 (2)	0.046 (2)	0.068 (2)	0.002 (1)	0.001 (2)	0.005 (2)
O2	0.043 (2)	0.029 (1)	0.035 (1)	−0.006 (1)	−0.004 (1)	−0.002 (1)
O3	0.022 (3)	0.047 (4)	0.061 (5)	−0.008 (3)	−0.001 (3)	−0.013 (4)
O1w	0.039 (2)	0.033 (2)	0.082 (2)	0.005 (1)	0.018 (2)	0.0083 (16)
C1	0.041 (2)	0.024 (2)	0.045 (2)	−0.006 (2)	−0.014 (2)	0.0115 (17)
C2	0.021 (5)	0.043 (5)	0.053 (5)	−0.005 (4)	0.000 (4)	0.000 (5)
C3	0.016 (4)	0.035 (4)	0.048 (5)	−0.010 (3)	0.003 (3)	0.000 (4)
C4	0.019 (4)	0.033 (4)	0.042 (5)	−0.005 (4)	0.002 (3)	0.000 (4)
C5	0.023 (5)	0.035 (4)	0.032 (4)	−0.012 (4)	−0.001 (3)	0.001 (3)
C6	0.013 (4)	0.026 (4)	0.047 (5)	−0.009 (4)	−0.015 (4)	0.015 (4)
C7	0.024 (4)	0.058 (5)	0.049 (5)	0.003 (4)	0.000 (4)	−0.023 (4)
C8	0.026 (4)	0.065 (7)	0.057 (5)	−0.007 (4)	−0.004 (4)	−0.025 (5)

Geometric parameters (Å, º)

Zn1—O1	2.445 (3)	C4—C5	1.3900
Zn1—O1^i	2.445 (3)	C5—C6	1.3900
Zn1—O2	2.051 (3)	C6—C7	1.3900
Zn1—O2^i	2.051 (3)	C6—C1^ii	1.548 (2)
Zn1—O1w	1.978 (3)	C7—C8	1.3900
Zn1—O1w^i	1.978 (3)	O1w—H1w1	0.85 (1)
O1—C1	1.262 (5)	O1w—H1w2	0.85 (1)
O2—C1	1.271 (5)	C2—H2a	0.9700
C1—C2	1.536 (2)	C2—H2b	0.9700
C1—C6^ii	1.548 (3)	C4—H4	0.9300
O3—C3	1.388 (7)	C5—H5	0.9300
O3—C2	1.40 (1)	C7—H7	0.9300
C3—C4	1.3900	C8—H8	0.9300
C3—C8	1.3900
O1—Zn1—O1^i	139.3 (2)	O3—C3—C8	114.1 (4)
O1—Zn1—O2	57.3 (1)	C4—C3—C8	120.0
O1—Zn1—O2^i	94.4 (1)	C3—C4—C5	120.0
O1—Zn1—O1w	128.1 (1)	C4—C5—C6	120.0
O1—Zn1—O1w^i	82.8 (1)	C5—C6—C7	120.0
O1^i—Zn1—O2	94.4 (1)	C5—C6—C1^ii	122.9 (4)
O1^i—Zn1—O2^i	57.3 (1)	C7—C6—C1^ii	117.1 (4)
O1^i—Zn1—O1w	82.8 (1)	C8—C7—C6	120.0
O1^i—Zn1—O1w^i	128.1 (1)	C7—C8—C3	120.0
O2—Zn1—O2^i	96.6 (2)	Zn1—O1w—H1w1	130 (3)
O2—Zn1—O1w	102.0 (1)	Zn1—O1w—H1w2	120 (3)
O2—Zn1—O1w^i	137.1 (1)	H1w1—O1w—H1w2	110 (2)
O2^i—Zn1—O1w	137.1 (1)	O3—C2—H2a	111.7
O2^i—Zn1—O1w^i	102.0 (1)	C1—C2—H2a	111.7
O1w—Zn1—O1w^i	90.0 (2)	O3—C2—H2b	111.7
C1—O1—Zn1	82.8 (2)	C1—C2—H2b	111.7
C1—O2—Zn1	100.7 (2)	H2a—C2—H2b	109.5
O1—C1—O2	119.1 (3)	C3—C4—H4	120.0
O1—C1—C2	108.2 (5)	C5—C4—H4	120.0
O2—C1—C2	132.4 (5)	C4—C5—H5	120.0
O1—C1—C6^ii	129.9 (5)	C6—C5—H5	120.0
O2—C1—C6^ii	110.9 (5)	C8—C7—H7	120.0
C3—O3—C2	112.8 (5)	C6—C7—H7	120.0
O3—C2—C1	100.2 (6)	C7—C8—H8	120.0
O3—C3—C4	125.9 (4)	C3—C8—H8	120.0
O1w—Zn1—O1—C1	81.3 (3)	C3—O3—C2—C1	−173.1 (8)
O1w^i—Zn1—O1—C1	165.6 (3)	O1—C1—C2—O3	−177.2 (6)
O2—Zn1—O1—C1	2.2 (2)	O2—C1—C2—O3	−3 (1)
O2^i—Zn1—O1—C1	−92.8 (2)	C6^ii—C1—C2—O3	19 (1)
O1^i—Zn1—O1—C1	−50.5 (2)	C2—O3—C3—C4	−3 (1)
O1w—Zn1—O2—C1	−130.0 (2)	C2—O3—C3—C8	178.0 (7)
O1w^i—Zn1—O2—C1	−26.7 (3)	O3—C3—C4—C5	−179.5 (8)
O2^i—Zn1—O2—C1	88.9 (2)	C8—C3—C4—C5	0.0
O1—Zn1—O2—C1	−2.2 (2)	C3—C4—C5—C6	0.0
O1^i—Zn1—O2—C1	146.4 (2)	C4—C5—C6—C7	0.0
Zn1—O1—C1—O2	−3.4 (3)	C4—C5—C6—C1^ii	−178.2 (6)
Zn1—O1—C1—C2	171.3 (5)	C5—C6—C7—C8	0.0
Zn1—O1—C1—C6^ii	179.6 (8)	C1^ii—C6—C7—C8	178.3 (6)
Zn1—O2—C1—O1	4.1 (4)	C6—C7—C8—C3	0.0
Zn1—O2—C1—C2	−169.1 (7)	O3—C3—C8—C7	179.6 (7)
Zn1—O2—C1—C6^ii	−178.4 (6)	C4—C3—C8—C7	0.0

Symmetry codes: (i) −x+1, y, −z+3/2; (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
O1w—H1w1···O1^iii	0.85 (1)	1.83 (1)	2.665 (4)	171 (5)
O1w—H1w2···O2^iv	0.85 (1)	1.89 (2)	2.723 (4)	166 (5)

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