Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The structure of the title compound, poly­[zinc(II)-bis([mu]-octanoato-O:O')], [Zn(C8H15O2)2]n, consists of polymeric sheets parallel to (100) in which tetrahedrally coordinated Zn2+ cations are connected by carboxyl­ate bridges in a syn-anti arrangement.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100001876/sk1351sup1.cif
Contains datablocks I, ZNC9B

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100001876/sk1351Isup2.hkl
Contains datablock I

Comment top

The elucidation of the structure of the title compound, (I), follows that already performed for zinc heptanoate, (II) (Peultier et al., 1999). It was undertaken to characterize as well as possible these metal soaps which protect zinc surfaces against corrosion, and to understand the evolution of the structural properties in the Zn(CnH2n-1O2)2 series according to n, the number of C atoms in the aliphatic chain. \scheme

Compound (I) clearly shows the structural features of the previously known members of the series, namely, n = 2 (acetate; Clegg et al., 1987; Frada, 1992), n = 3 (propionate; Clegg et al., 1986), n = 4 (butanoate; Blair et al., 1993) and n = 6 (hexanoate; Segedin et al., 1999). The structure is layered, as shown in Fig. 1. Each Zn atom is tetrahedrally coordinated by O atoms belonging to four different octanoate groups (Fig. 2). The Zn tetrahedra are connected by syn-anti bridges of the octanoate groups, thus forming layers parallel to (100). The chains constituted by the C2n atoms form an angle of approximately 60°, confirming the tendency of these angles to decrease when n increases (Peultier et al., 1999).

It is mainly the stacking mode of the layers which varies according to n. For example, the addition of a C atom in going from zinc heptanoate [(II)] to zinc octanoate [(I)] results in the structure changing from one in which the planes containing the C2n chains of two adjacent layers form an angle of approximately 120° [(II)] to one in which they are parallel [(I)]. The structure of (I) (Pc) can be deduced from that of (II) [Pbc21, a = 4.7651 (6), b = 9.3404 (15) and c = 37.066 (6) Å] by carrying out a rotation of 180° of every other layer around the c axis, followed by a translation of 4.14 Å along the b axis. This modification in stacking involves the loss of the 21 axis parallel with the c axis and of the c glide mirror perpendicular to the b axis, but preserves the b glide mirror perpendicular to the a axis. According to the orientation used to describe the structure of (I), the element of symmetry which is preserved is a c glide mirror perpendicular to the monoclinic b axis, which for (I) leads to a noncentrosymmetric and monoclinic structure (Pc).

Experimental top

Anhydrous zinc(II) octanoate was synthesized after a weakly acidic solution of zinc nitrate (pH 5.5) was added to a solution of sodium octanoate in solvent?. The precipitate, (I), was washed with distilled water and dried. Finally, compound (I) was recrystallized from ethanol at room temperature. Colourless crystals appeared as small plates with well developed (100) faces.

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 1995); software used to prepare material for publication: WINWORD Version 5.0.

Figures top
[Figure 1] Fig. 1. Projection of the structure of (I) along [010] (ATOMS for Windows; Dowty, 1995). Displacement ellipsoids are drawn at the 50% probability level. H atoms are omitted for clarity.
[Figure 2] Fig. 2. The ZnII tetrahedral environment in (I) showing the orientation of the linear octanoate chains. Displacement ellipsoids are drawn at the 50% probability level (ATOMS for Windows; Dowty, 1995). Symmetry codes are as given in Table 1. H atoms are omitted for clarity.
poly[zinc(II)-bis(µ-octanoato-O:O')] top
Crystal data top
[Zn(C8H15O2)2]F(000) = 376
Mr = 351.79Dx = 1.301 Mg m3
Monoclinic, PcMo Kα radiation, λ = 0.71073 Å
a = 21.093 (2) ÅCell parameters from 62153 reflections
b = 4.6905 (3) Åθ = 1.0–27.5°
c = 9.2544 (9) ŵ = 1.38 mm1
β = 101.323 (3)°T = 150 K
V = 897.78 (14) Å3Plate, colourless
Z = 20.30 × 0.20 × 0.02 mm
Data collection top
Nonius CCD area detector
diffractometer
2984 independent reflections
Radiation source: fine-focus sealed tube2231 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.095
CCD scansθmax = 24.7°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements)
fitted by spherical harmonic functions (SORTAV; Blessing, 1995)
h = 2424
Tmin = 0.751, Tmax = 0.976k = 55
14913 measured reflectionsl = 1010
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.058H-atom parameters not refined
wR(F2) = 0.167Calculated w = 1/[σ2(Fo2) + (0.079P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max = 0.007
2984 reflectionsΔρmax = 0.57 e Å3
191 parametersΔρmin = 0.66 e Å3
16 restraintsAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.02 (3)
Crystal data top
[Zn(C8H15O2)2]V = 897.78 (14) Å3
Mr = 351.79Z = 2
Monoclinic, PcMo Kα radiation
a = 21.093 (2) ŵ = 1.38 mm1
b = 4.6905 (3) ÅT = 150 K
c = 9.2544 (9) Å0.30 × 0.20 × 0.02 mm
β = 101.323 (3)°
Data collection top
Nonius CCD area detector
diffractometer
2984 independent reflections
Absorption correction: empirical (using intensity measurements)
fitted by spherical harmonic functions (SORTAV; Blessing, 1995)
2231 reflections with I > 2σ(I)
Tmin = 0.751, Tmax = 0.976Rint = 0.095
14913 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.058H-atom parameters not refined
wR(F2) = 0.167Δρmax = 0.57 e Å3
S = 1.00Δρmin = 0.66 e Å3
2984 reflectionsAbsolute structure: Flack (1983)
191 parametersAbsolute structure parameter: 0.02 (3)
16 restraints
Special details top

Experimental. The crystal to detector distance was 39.6 (1) mm. 924 frames were recorded by the oscillation method with an exposure time of 120 s per frame.

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 (Å2) top
xyzUiso*/Ueq
Zn0.00002 (6)0.0581 (2)0.00046 (7)0.0243 (3)
O110.0219 (3)0.5357 (13)0.0340 (6)0.0304 (17)
O120.0795 (3)0.1493 (13)0.0857 (6)0.0271 (15)
C110.0714 (4)0.408 (2)0.1056 (9)0.026 (2)
C120.1212 (5)0.567 (2)0.2202 (10)0.029 (2)
H12A0.09830.67920.28180.034*
H12B0.14460.69880.16910.034*
C130.1695 (5)0.3768 (19)0.3184 (10)0.031 (2)
H13A0.14680.25300.37510.037*
H13B0.19130.25760.25770.037*
C140.2192 (5)0.551 (2)0.4226 (9)0.033 (2)
H14A0.24060.67990.36540.040*
H14B0.19730.66580.48490.040*
C150.2703 (4)0.367 (2)0.5201 (9)0.031 (2)
H15A0.29060.24480.45790.037*
H15B0.24920.24560.58120.037*
C160.3220 (4)0.542 (2)0.6186 (10)0.035 (2)
H16A0.34280.66390.55700.042*
H16B0.30150.66470.68020.042*
C170.3737 (4)0.364 (2)0.7173 (10)0.039 (3)
H17A0.39410.24020.65600.047*
H17B0.35310.24380.77990.047*
C180.4255 (5)0.544 (2)0.8140 (12)0.051 (3)
H18A0.40820.62630.89300.076*
H18B0.46190.42620.85390.076*
H18C0.43900.69360.75590.076*
O210.0801 (3)0.0793 (14)0.4393 (6)0.0314 (15)
O220.0214 (3)0.0339 (13)0.2158 (6)0.0277 (15)
C210.0718 (4)0.1216 (19)0.3022 (9)0.027 (2)
C220.1229 (5)0.288 (2)0.2438 (10)0.032 (3)
H22A0.14000.16800.17520.038*
H22B0.10240.45100.18910.038*
C230.1787 (5)0.394 (2)0.3593 (10)0.036 (3)
H23A0.19810.23470.41900.043*
H23B0.16280.52820.42360.043*
C240.2295 (4)0.538 (2)0.2896 (10)0.036 (2)
H24A0.21060.70260.23410.043*
H24B0.24350.40650.22110.043*
C250.2878 (4)0.632 (2)0.4039 (10)0.041 (3)
H25A0.30490.46790.46300.049*
H25B0.27380.77000.46900.049*
C260.3418 (4)0.763 (2)0.3369 (10)0.042 (3)
H26A0.35400.62780.26770.050*
H26B0.32510.93180.28180.050*
C270.4020 (5)0.844 (3)0.4491 (10)0.045 (3)
H27A0.41820.67600.50510.055*
H27B0.38990.98140.51730.055*
C280.4565 (5)0.971 (3)0.3830 (12)0.063 (4)
H28A0.47360.82770.32750.095*
H28B0.49011.03930.46080.095*
H28C0.44001.12700.31920.095*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0333 (5)0.0212 (4)0.0168 (4)0.0002 (10)0.0014 (3)0.0011 (10)
O110.049 (5)0.015 (3)0.021 (4)0.002 (3)0.007 (3)0.001 (3)
O120.036 (4)0.014 (3)0.030 (4)0.005 (3)0.003 (3)0.006 (3)
C110.035 (5)0.025 (6)0.020 (5)0.004 (5)0.007 (4)0.004 (4)
C120.034 (5)0.021 (5)0.028 (5)0.000 (5)0.001 (4)0.004 (5)
C130.038 (6)0.020 (6)0.032 (5)0.001 (4)0.003 (4)0.001 (4)
C140.038 (6)0.041 (6)0.018 (5)0.006 (5)0.003 (4)0.004 (5)
C150.033 (5)0.035 (6)0.023 (5)0.002 (4)0.002 (4)0.002 (4)
C160.024 (5)0.045 (6)0.032 (5)0.008 (5)0.002 (4)0.002 (5)
C170.032 (6)0.049 (7)0.035 (6)0.001 (5)0.003 (5)0.001 (5)
C180.027 (6)0.065 (8)0.055 (7)0.000 (6)0.006 (5)0.009 (6)
O210.041 (4)0.040 (4)0.014 (3)0.000 (3)0.007 (3)0.001 (3)
O220.037 (4)0.031 (4)0.015 (3)0.001 (3)0.005 (3)0.002 (3)
C210.027 (5)0.033 (6)0.020 (5)0.003 (4)0.000 (4)0.003 (4)
C220.038 (6)0.026 (7)0.031 (6)0.011 (5)0.006 (5)0.000 (5)
C230.039 (6)0.044 (8)0.023 (5)0.002 (5)0.004 (5)0.002 (5)
C240.030 (5)0.048 (7)0.029 (5)0.000 (5)0.003 (4)0.001 (5)
C250.041 (6)0.056 (8)0.026 (6)0.008 (5)0.002 (5)0.001 (5)
C260.051 (7)0.045 (7)0.030 (5)0.011 (6)0.006 (5)0.004 (5)
C270.039 (6)0.065 (8)0.029 (6)0.011 (6)0.003 (5)0.006 (5)
C280.043 (7)0.096 (11)0.045 (7)0.019 (7)0.006 (6)0.000 (7)
Geometric parameters (Å, º) top
Zn—O121.965 (6)C18—H18B0.9600
Zn—O221.966 (5)C18—H18C0.9600
Zn—O11i1.971 (6)O21—C211.262 (10)
Zn—O21ii1.988 (6)O21—Zniv1.988 (6)
O11—C111.272 (11)O22—C211.267 (10)
O11—Zniii1.971 (6)C21—C221.514 (11)
O12—C111.242 (11)C22—C231.510 (11)
C11—C121.533 (11)C22—H22A0.9700
C12—C131.516 (11)C22—H22B0.9700
C12—H12A0.9700C23—C241.513 (12)
C12—H12B0.9700C23—H23A0.9700
C13—C141.517 (11)C23—H23B0.9700
C13—H13A0.9700C24—C251.521 (11)
C13—H13B0.9700C24—H24A0.9700
C14—C151.528 (11)C24—H24B0.9700
C14—H14A0.9700C25—C261.529 (8)
C14—H14B0.9700C25—H25A0.9700
C15—C161.519 (11)C25—H25B0.9700
C15—H15A0.9700C26—C271.524 (11)
C15—H15B0.9700C26—H26A0.9700
C16—C171.526 (11)C26—H26B0.9700
C16—H16A0.9700C27—C281.524 (12)
C16—H16B0.9700C27—H27A0.9700
C17—C181.525 (11)C27—H27B0.9700
C17—H17A0.9700C28—H28A0.9600
C17—H17B0.9700C28—H28B0.9600
C18—H18A0.9600C28—H28C0.9600
O12—Zn—O22112.8 (3)C17—C18—H18C109.5
O12—Zn—O11i105.1 (3)H18A—C18—H18C109.5
O22—Zn—O11i102.5 (2)H18B—C18—H18C109.5
O12—Zn—O21ii115.6 (3)C21—O21—Zniv112.0 (6)
O22—Zn—O21ii103.2 (2)C21—O22—Zn128.3 (5)
O11i—Zn—O21ii117.1 (3)O21—C21—O22121.1 (8)
C11—O11—Zniii133.0 (6)O21—C21—C22118.2 (8)
C11—O12—Zn114.3 (6)O22—C21—C22120.7 (7)
O12—C11—O11120.4 (8)C23—C22—C21115.3 (8)
O12—C11—C12118.9 (8)C23—C22—H22A108.4
O11—C11—C12120.7 (8)C21—C22—H22A108.4
C13—C12—C11114.5 (8)C23—C22—H22B108.5
C13—C12—H12A108.6C21—C22—H22B108.5
C11—C12—H12A108.6H22A—C22—H22B107.5
C13—C12—H12B108.6C22—C23—C24111.3 (7)
C11—C12—H12B108.6C22—C23—H23A109.4
H12A—C12—H12B107.6C24—C23—H23A109.4
C12—C13—C14111.3 (7)C22—C23—H23B109.4
C12—C13—H13A109.4C24—C23—H23B109.4
C14—C13—H13A109.4H23A—C23—H23B108.0
C12—C13—H13B109.4C23—C24—C25112.0 (7)
C14—C13—H13B109.4C23—C24—H24A109.2
H13A—C13—H13B108.0C25—C24—H24A109.2
C13—C14—C15112.9 (8)C23—C24—H24B109.2
C13—C14—H14A109.0C25—C24—H24B109.2
C15—C14—H14A109.0H24A—C24—H24B107.9
C13—C14—H14B109.0C24—C25—C26113.5 (7)
C15—C14—H14B109.0C24—C25—H25A108.9
H14A—C14—H14B107.8C26—C25—H25A108.9
C16—C15—C14112.9 (8)C24—C25—H25B108.9
C16—C15—H15A109.0C26—C25—H25B108.9
C14—C15—H15A109.0H25A—C25—H25B107.7
C16—C15—H15B109.0C27—C26—C25114.4 (7)
C14—C15—H15B109.0C27—C26—H26A108.7
H15A—C15—H15B107.8C25—C26—H26A108.7
C15—C16—C17114.0 (8)C27—C26—H26B108.7
C15—C16—H16A108.7C25—C26—H26B108.7
C17—C16—H16A108.7H26A—C26—H26B107.6
C15—C16—H16B108.7C26—C27—C28114.7 (8)
C17—C16—H16B108.7C26—C27—H27A108.6
H16A—C16—H16B107.6C28—C27—H27A108.6
C18—C17—C16113.1 (8)C26—C27—H27B108.6
C18—C17—H17A109.0C28—C27—H27B108.6
C16—C17—H17A109.0H27A—C27—H27B107.6
C18—C17—H17B109.0C27—C28—H28A109.5
C16—C17—H17B109.0C27—C28—H28B109.5
H17A—C17—H17B107.8H28A—C28—H28B109.5
C17—C18—H18A109.5C27—C28—H28C109.5
C17—C18—H18B109.5H28A—C28—H28C109.5
H18A—C18—H18B109.5H28B—C28—H28C109.5
Symmetry codes: (i) x, y+1, z; (ii) x, y, z1/2; (iii) x, y1, z; (iv) x, y, z+1/2.

Experimental details

Crystal data
Chemical formula[Zn(C8H15O2)2]
Mr351.79
Crystal system, space groupMonoclinic, Pc
Temperature (K)150
a, b, c (Å)21.093 (2), 4.6905 (3), 9.2544 (9)
β (°) 101.323 (3)
V3)897.78 (14)
Z2
Radiation typeMo Kα
µ (mm1)1.38
Crystal size (mm)0.30 × 0.20 × 0.02
Data collection
DiffractometerNonius CCD area detector
diffractometer
Absorption correctionEmpirical (using intensity measurements)
fitted by spherical harmonic functions (SORTAV; Blessing, 1995)
Tmin, Tmax0.751, 0.976
No. of measured, independent and
observed [I > 2σ(I)] reflections
14913, 2984, 2231
Rint0.095
(sin θ/λ)max1)0.589
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.058, 0.167, 1.00
No. of reflections2984
No. of parameters191
No. of restraints16
H-atom treatmentH-atom parameters not refined
Δρmax, Δρmin (e Å3)0.57, 0.66
Absolute structureFlack (1983)
Absolute structure parameter0.02 (3)

Computer programs: COLLECT (Nonius, 1998), DENZO-SMN (Otwinowski & Minor, 1997), DENZO-SMN, SIR92 (Altomare et al., 1994), SHELXL97 (Sheldrick, 1997), ATOMS (Dowty, 1995), WINWORD Version 5.0.

Selected geometric parameters (Å, º) top
Zn—O121.965 (6)Zn—O21ii1.988 (6)
Zn—O221.966 (5)O11—C111.272 (11)
Zn—O11i1.971 (6)O12—C111.242 (11)
O12—Zn—O22112.8 (3)O12—C11—O11120.4 (8)
O12—Zn—O11i105.1 (3)O12—C11—C12118.9 (8)
O22—Zn—O11i102.5 (2)O11—C11—C12120.7 (8)
O12—Zn—O21ii115.6 (3)C21—O21—Zniv112.0 (6)
O22—Zn—O21ii103.2 (2)C21—O22—Zn128.3 (5)
O11i—Zn—O21ii117.1 (3)O21—C21—O22121.1 (8)
C11—O11—Zniii133.0 (6)O21—C21—C22118.2 (8)
C11—O12—Zn114.3 (6)O22—C21—C22120.7 (7)
Symmetry codes: (i) x, y+1, z; (ii) x, y, z1/2; (iii) x, y1, z; (iv) x, y, z+1/2.
 

Subscribe to Acta Crystallographica Section C: Structural Chemistry

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds