Disodium tetrakis(hexanoato-O)zinc(II)

The structure of the title compound, Na₂[Zn(C₆H₁₁O₂)₄], consists of two-dimensional polymeric sheets. The Zn²⁺ ions are approximately tetrahedrally coordinated by O atoms from different hexanoate anions. Both Na⁺ ions are six-coordinated by carboxyl­ate O atoms. One of the hexanoate O atoms is attached to one Zn²⁺ ion and one Na⁺ ion, and the remaining O atom is attached to two Na⁺ ions.

Computing details

Data collection: CAD-4 Software (Enraf-Nonius, 1994); cell refinement: PARAM (reference?); data reduction: NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97; molecular graphics: ORTEPIII (Burnett & Johnson, 1996).

Disodium tetrakis(hexanoato-O)zinc(II)

Crystal data

Na2[Zn(C6H11O2)4]	F(000) = 1216
Mr = 571.96	Dx = 1.255 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 37.605 (7) Å	Cell parameters from 75 reflections
b = 7.7797 (6) Å	θ = 8.1–14.7°
c = 10.347 (2) Å	µ = 0.88 mm^−1
β = 90.82 (2)°	T = 293 K
V = 3026.8 (8) Å^3	Plate, colourless
Z = 4	0.71 × 0.51 × 0.10 mm

Data collection

Enraf-Nonius CAD-4 diffractometer	2108 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.124
Graphite monochromator	θmax = 28°, θmin = 1.1°
pure ω scan	h = −49→49
Absorption correction: integration (NRCVAX; Gabe et al., 1989)	k = −10→0
Tmin = 0.55, Tmax = 0.92	l = −13→13
7288 measured reflections	3 standard reflections every 600 reflections
3651 independent reflections	intensity decay: 2.1%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.055	H-atom parameters constrained
wR(F^2) = 0.133	Calculated w = 1/[σ^2(Fo^2) + (0.0547P)^2 + 0.1048P] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max = 0.001
3651 reflections	Δρmax = 0.68 e Å^−3
164 parameters	Δρmin = −0.81 e Å^−3
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00101 (19)

Special details

Experimental. There were only a few crystals which were suitable for the structure analysis. They were sealed in glass capillaries and tested on the diffractometer. The crystal with the best scattering properties was used for the subsequent analysis. However, the crystal size was too large for the homogeneous part of the X-ray beam, hence the rather large value of R_int = 0.12.

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 (Ų)

	x	y	z	Uiso*/Ueq
Zn	1/2	0.25161 (6)	3/4	0.04063 (17)
O12	0.53875 (6)	−0.0710 (3)	0.8296 (2)	0.0556 (6)
O11	0.53850 (5)	0.1215 (2)	0.6711 (2)	0.0469 (5)
O21	0.47426 (6)	0.4262 (3)	0.6484 (2)	0.0502 (5)
C21	0.46385 (7)	0.3958 (4)	0.5310 (3)	0.0408 (6)
O22	0.47551 (5)	0.2755 (2)	0.4663 (2)	0.0502 (5)
C11	0.55251 (7)	−0.0017 (4)	0.7358 (3)	0.0457 (7)
C22	0.43519 (7)	0.5132 (4)	0.4801 (3)	0.0513 (7)
H22A	0.4331	0.5014	0.3870	0.062*
H22B	0.4413	0.6316	0.4997	0.062*
C12	0.58816 (9)	−0.0638 (6)	0.6889 (4)	0.0706 (10)
H12A	0.5892	−0.1879	0.6972	0.085*
H12B	0.5903	−0.0359	0.5980	0.085*
C23	0.39983 (9)	0.4678 (6)	0.5420 (4)	0.0737 (11)
H23A	0.3964	0.3445	0.5362	0.088*
H23B	0.4011	0.4978	0.6329	0.088*
C24	0.36822 (10)	0.5555 (8)	0.4819 (6)	0.1016 (17)
H24A	0.3677	0.5320	0.3899	0.122*
H24B	0.3707	0.6787	0.4933	0.122*
C13	0.61794 (10)	0.0110 (8)	0.7595 (6)	0.1042 (17)
H13A	0.6161	−0.0192	0.8501	0.125*
H13B	0.6166	0.1352	0.7529	0.125*
C14	0.65414 (11)	−0.0485 (9)	0.7103 (8)	0.130 (2)
H14A	0.6551	−0.1729	0.7155	0.156*
H14B	0.6557	−0.0176	0.6197	0.156*
C25	0.33336 (12)	0.4985 (11)	0.5393 (9)	0.142 (3)
H25A	0.3319	0.3741	0.5359	0.170*
H25B	0.3328	0.5326	0.6295	0.170*
C15	0.68435 (17)	0.0188 (15)	0.7763 (12)	0.194 (5)
H15A	0.6830	−0.0116	0.8670	0.232*
H15B	0.6839	0.1432	0.7703	0.232*
C26	0.30205 (17)	0.5726 (17)	0.4708 (12)	0.237 (6)
H26A	0.3019	0.6950	0.4822	0.355*
H26B	0.2807	0.5246	0.5053	0.355*
H26C	0.3033	0.5462	0.3803	0.355*
C16	0.71977 (14)	−0.0467 (15)	0.7232 (14)	0.240 (6)
H16A	0.7183	−0.1685	0.7092	0.360*
H16B	0.7386	−0.0224	0.7842	0.360*
H16C	0.7246	0.0099	0.6429	0.360*
Na1	1/2	0	1	0.0441 (4)
Na2	1/2	0.6857 (2)	3/4	0.0480 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn	0.0575 (3)	0.0346 (2)	0.0298 (2)	0	0.00081 (17)	0
O12	0.0665 (12)	0.0593 (13)	0.0413 (13)	0.0089 (10)	0.0091 (11)	0.0055 (12)
O11	0.0564 (10)	0.0450 (11)	0.0394 (12)	0.0026 (9)	0.0057 (9)	0.0020 (10)
O21	0.0715 (12)	0.0418 (10)	0.0373 (12)	0.0046 (10)	−0.0063 (10)	0.0007 (10)
C21	0.0540 (15)	0.0382 (14)	0.0302 (14)	−0.0036 (13)	0.0027 (12)	0.0030 (13)
O22	0.0697 (11)	0.0444 (12)	0.0364 (11)	0.0072 (10)	−0.0002 (9)	−0.0039 (10)
C11	0.0499 (14)	0.0514 (16)	0.0358 (16)	0.0000 (13)	0.0017 (12)	−0.0077 (15)
C22	0.0601 (17)	0.0505 (16)	0.0433 (19)	0.0042 (14)	−0.0026 (14)	0.0070 (16)
C12	0.0590 (18)	0.088 (3)	0.065 (3)	0.0120 (18)	0.0096 (17)	−0.009 (2)
C23	0.073 (2)	0.091 (3)	0.058 (2)	0.016 (2)	0.0069 (18)	0.009 (2)
C24	0.068 (2)	0.139 (4)	0.097 (4)	0.021 (3)	0.003 (2)	0.018 (4)
C13	0.070 (2)	0.143 (4)	0.100 (4)	0.002 (3)	0.004 (2)	−0.036 (4)
C14	0.060 (3)	0.173 (6)	0.158 (7)	0.011 (3)	0.007 (3)	−0.030 (5)
C25	0.079 (3)	0.206 (7)	0.142 (6)	0.024 (4)	0.020 (3)	0.013 (6)
C15	0.104 (4)	0.271 (11)	0.206 (11)	0.003 (6)	0.019 (5)	−0.047 (9)
C26	0.085 (4)	0.431 (18)	0.194 (10)	0.024 (7)	0.013 (5)	0.040 (14)
C16	0.065 (3)	0.353 (14)	0.303 (16)	0.020 (6)	0.014 (5)	−0.006 (14)
Na1	0.0634 (8)	0.0383 (8)	0.0306 (8)	−0.0018 (7)	0.0022 (7)	0.0018 (7)
Na2	0.0711 (9)	0.0395 (7)	0.0336 (8)	0	0.0047 (7)	0

Geometric parameters (Å, º)

Zn—O11^i	1.955 (2)	C23—C24	1.498 (5)
Zn—O11	1.955 (2)	C24—C25	1.514 (7)
Zn—O21	1.964 (2)	C25—C26	1.483 (10)
Zn—O21^i	1.964 (2)	O12—Na1	2.368 (2)
Zn—Na1^i	3.2439 (5)	Na1—O22^iv	2.3567 (19)
Zn—Na1	3.2439 (5)	Na1—O22^i	2.3567 (19)
O12—C11	1.231 (4)	Na1—O12^v	2.368 (2)
O12—Na2^ii	2.520 (3)	Na1—O11^iv	2.460 (2)
O11—C11	1.279 (4)	Na1—O11^i	2.460 (2)
C11—C12	1.511 (4)	Na1—C11^i	3.116 (3)
C12—C13	1.450 (6)	Na1—C11^iv	3.116 (3)
C13—C14	1.532 (7)	Na1—Zn^v	3.2439 (5)
C14—C15	1.418 (9)	Na1—Na2^ii	3.5594 (13)
C15—C16	1.535 (11)	Na1—Na2^vi	3.5594 (13)
O11—Na1^i	2.460 (2)	O21—Na2	2.468 (3)
O21—C21	1.293 (4)	Na2—O22^vii	2.451 (2)
C21—O22	1.235 (4)	Na2—O22^iii	2.451 (2)
C21—C22	1.502 (4)	Na2—O21^i	2.468 (3)
O22—Na1^i	2.3567 (19)	Na2—O12^viii	2.520 (3)
O22—Na2^iii	2.451 (2)	Na2—O12^ix	2.520 (3)
C11—Na1^i	3.116 (3)	Na2—Na1^viii	3.5594 (12)
C22—C23	1.525 (5)	Na2—Na1^ix	3.5594 (12)
O11^i—Zn—O11	117.64 (12)	O11^iv—Na1—C11^iv	22.85 (7)
O11^i—Zn—O21	102.67 (9)	O11^i—Na1—C11^iv	157.15 (7)
O11—Zn—O21	119.79 (10)	C11^i—Na1—C11^iv	180.000 (1)
O11^i—Zn—O21^i	119.79 (10)	O22^iv—Na1—Zn^v	64.21 (6)
O11—Zn—O21^i	102.67 (9)	O22^i—Na1—Zn^v	115.79 (6)
O21—Zn—O21^i	92.50 (12)	O12^v—Na1—Zn^v	62.63 (6)
O11^i—Zn—Na1^i	91.67 (7)	O12—Na1—Zn^v	117.37 (6)
O11—Zn—Na1^i	49.16 (6)	O11^iv—Na1—Zn^v	36.96 (5)
O21—Zn—Na1^i	89.78 (7)	O11^i—Na1—Zn^v	143.04 (5)
O21^i—Zn—Na1^i	146.97 (7)	C11^i—Na1—Zn^v	127.90 (6)
O11^i—Zn—Na1	49.16 (6)	C11^iv—Na1—Zn^v	52.10 (6)
O11—Zn—Na1	91.67 (7)	O22^iv—Na1—Zn	115.79 (6)
O21—Zn—Na1	146.97 (7)	O22^i—Na1—Zn	64.21 (6)
O21^i—Zn—Na1	89.78 (7)	O12^v—Na1—Zn	117.37 (6)
Na1^i—Zn—Na1	105.769 (17)	O12—Na1—Zn	62.63 (6)
C11—O12—Na1	139.0 (2)	O11^iv—Na1—Zn	143.04 (5)
C11—O12—Na2^ii	108.6 (2)	O11^i—Na1—Zn	36.96 (5)
Na1—O12—Na2^ii	93.42 (8)	C11^i—Na1—Zn	52.10 (6)
C11—O11—Zn	118.15 (19)	C11^iv—Na1—Zn	127.90 (6)
C11—O11—Na1^i	108.80 (17)	Zn^v—Na1—Zn	180.000 (1)
Zn—O11—Na1^i	93.88 (8)	O22^iv—Na1—Na2^ii	43.26 (6)
C21—O21—Zn	121.13 (19)	O22^i—Na1—Na2^ii	136.74 (6)
C21—O21—Na2	131.40 (18)	O12^v—Na1—Na2^ii	135.04 (6)
Zn—O21—Na2	98.66 (9)	O12—Na1—Na2^ii	44.96 (6)
O22—C21—O21	122.9 (3)	O11^iv—Na1—Na2^ii	104.65 (5)
O22—C21—C22	122.0 (3)	O11^i—Na1—Na2^ii	75.35 (5)
O21—C21—C22	115.1 (3)	C11^i—Na1—Na2^ii	55.58 (6)
C21—O22—Na1^i	138.6 (2)	C11^iv—Na1—Na2^ii	124.42 (6)
C21—O22—Na2^iii	122.86 (18)	Zn^v—Na1—Na2^ii	99.50 (2)
Na1^i—O22—Na2^iii	95.52 (8)	Zn—Na1—Na2^ii	80.50 (2)
O12—C11—O11	124.5 (3)	O22^iv—Na1—Na2^vi	136.74 (6)
O12—C11—C12	119.9 (3)	O22^i—Na1—Na2^vi	43.26 (6)
O11—C11—C12	115.6 (3)	O12^v—Na1—Na2^vi	44.96 (6)
O12—C11—Na1^i	110.52 (19)	O12—Na1—Na2^vi	135.04 (6)
O11—C11—Na1^i	48.34 (14)	O11^iv—Na1—Na2^vi	75.35 (5)
C12—C11—Na1^i	107.8 (2)	O11^i—Na1—Na2^vi	104.65 (5)
C21—C22—C23	109.8 (3)	C11^i—Na1—Na2^vi	124.42 (6)
C13—C12—C11	113.1 (3)	C11^iv—Na1—Na2^vi	55.58 (6)
C24—C23—C22	114.3 (4)	Zn^v—Na1—Na2^vi	80.50 (2)
C23—C24—C25	113.0 (5)	Zn—Na1—Na2^vi	99.50 (2)
C12—C13—C14	113.2 (5)	Na2^ii—Na1—Na2^vi	180.0
C15—C14—C13	115.9 (6)	O22^vii—Na2—O22^iii	165.85 (12)
C26—C25—C24	112.6 (6)	O22^vii—Na2—O21	109.85 (8)
C14—C15—C16	113.4 (9)	O22^iii—Na2—O21	82.08 (8)
O22^iv—Na1—O22^i	180.0	O22^vii—Na2—O21^i	82.08 (8)
O22^iv—Na1—O12^v	94.54 (8)	O22^iii—Na2—O21^i	109.85 (8)
O22^i—Na1—O12^v	85.46 (8)	O21—Na2—O21^i	70.18 (10)
O22^iv—Na1—O12	85.46 (8)	O22^vii—Na2—O12^viii	80.33 (8)
O22^i—Na1—O12	94.54 (8)	O22^iii—Na2—O12^viii	89.02 (8)
O12^v—Na1—O12	180.0	O21—Na2—O12^viii	167.24 (8)
O22^iv—Na1—O11^iv	88.96 (7)	O21^i—Na2—O12^viii	104.71 (7)
O22^i—Na1—O11^iv	91.04 (7)	O22^vii—Na2—O12^ix	89.02 (8)
O12^v—Na1—O11^iv	85.19 (7)	O22^iii—Na2—O12^ix	80.33 (8)
O12—Na1—O11^iv	94.81 (7)	O21—Na2—O12^ix	104.71 (7)
O22^iv—Na1—O11^i	91.04 (7)	O21^i—Na2—O12^ix	167.24 (8)
O22^i—Na1—O11^i	88.96 (7)	O12^viii—Na2—O12^ix	82.63 (11)
O12^v—Na1—O11^i	94.81 (7)	O22^vii—Na2—Na1^viii	41.23 (5)
O12—Na1—O11^i	85.19 (7)	O22^iii—Na2—Na1^viii	125.65 (7)
O11^iv—Na1—O11^i	180.0	O21—Na2—Na1^viii	150.17 (6)
O22^iv—Na1—C11^i	68.79 (8)	O21^i—Na2—Na1^viii	104.87 (5)
O22^i—Na1—C11^i	111.21 (8)	O12^viii—Na2—Na1^viii	41.62 (6)
O12^v—Na1—C11^i	101.18 (8)	O12^ix—Na2—Na1^viii	73.48 (7)
O12—Na1—C11^i	78.82 (8)	O22^vii—Na2—Na1^ix	125.65 (7)
O11^iv—Na1—C11^i	157.15 (7)	O22^iii—Na2—Na1^ix	41.23 (5)
O11^i—Na1—C11^i	22.85 (7)	O21—Na2—Na1^ix	104.87 (5)
O22^iv—Na1—C11^iv	111.21 (8)	O21^i—Na2—Na1^ix	150.17 (6)
O22^i—Na1—C11^iv	68.79 (8)	O12^viii—Na2—Na1^ix	73.48 (7)
O12^v—Na1—C11^iv	78.82 (8)	O12^ix—Na2—Na1^ix	41.62 (6)
O12—Na1—C11^iv	101.18 (8)	Na1^viii—Na2—Na1^ix	93.23 (4)

Symmetry codes: (i) −x+1, y, −z+3/2; (ii) x, y−1, z; (iii) −x+1, −y+1, −z+1; (iv) x, −y, z+1/2; (v) −x+1, −y, −z+2; (vi) −x+1, −y+1, −z+2; (vii) x, −y+1, z+1/2; (viii) x, y+1, z; (ix) −x+1, y+1, −z+3/2.