Bis(acetylacetonato)di­methanolzinc(II)

The title compound, [Zn(C₅H₇O₂)₂(CH₄O)₂], crystallizes with the octahedrally coordinated Zn atom on a centre of inversion and one bidentate acetyl­acetonate anion and one methanol mol­ecule in the asymmetric unit.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.025
• wR factor = 0.069
• Data-to-parameter ratio = 21.6

checkCIF/PLATON results

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Computing details

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

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Crystal data

[Zn(C5H7O2)2·(CH4O)2]	Z = 1
Mr = 327.67	F(000) = 172
Triclinic, P1	Dx = 1.454 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.2986 (7) Å	Cell parameters from 23971 reflections
b = 7.4809 (10) Å	θ = 3.9–28.6°
c = 10.4575 (15) Å	µ = 1.66 mm^−1
α = 69.184 (10)°	T = 100 K
β = 81.385 (11)°	Block, colourless
γ = 75.485 (11)°	0.43 × 0.23 × 0.22 mm
V = 374.25 (9) Å^3

Data collection

STOE IPDS II two-circle- diffractometer	2077 independent reflections
Radiation source: fine-focus sealed tube	2017 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.045
ω scans	θmax = 29.5°, θmin = 4.0°
Absorption correction: multi-scan (MULABS; Spek, 1990; Blessing, 1995)	h = −7→7
Tmin = 0.525, Tmax = 0.698	k = −10→10
8019 measured reflections	l = −14→14

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)] = 0.025	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.069	w = 1/[σ^2(Fo^2) + (0.0393P)^2 + 0.0996P] where P = (Fo^2 + 2Fc^2)/3
S = 1.09	(Δ/σ)max < 0.001
2077 reflections	Δρmax = 0.48 e Å^−3
96 parameters	Δρmin = −0.73 e Å^−3
1 restraint	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.028 (6)

Special details

Experimental. ;

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
Zn1	0.5000	0.5000	0.0000	0.01863 (9)
O1	0.65903 (19)	0.32771 (15)	0.18068 (10)	0.0227 (2)
O2	0.17813 (18)	0.61730 (15)	0.10574 (10)	0.02142 (19)
O3	0.29930 (19)	0.28079 (15)	0.00127 (11)	0.0236 (2)
H3	0.154 (3)	0.320 (3)	−0.030 (2)	0.042 (6)*
C1	0.7381 (3)	0.2049 (2)	0.41554 (15)	0.0285 (3)
H1A	0.7529	0.0691	0.4212	0.043*
H1B	0.6537	0.2233	0.5013	0.043*
H1C	0.9128	0.2337	0.4006	0.043*
C2	0.5755 (3)	0.3419 (2)	0.29710 (14)	0.0215 (2)
C3	0.3487 (3)	0.4713 (2)	0.32638 (14)	0.0234 (3)
H3A	0.3180	0.4733	0.4178	0.028*
C4	0.1646 (3)	0.5974 (2)	0.23274 (14)	0.0207 (2)
C5	−0.0747 (3)	0.7184 (2)	0.28444 (15)	0.0247 (3)
H5A	−0.0933	0.8562	0.2269	0.037*
H5B	−0.0558	0.7051	0.3794	0.037*
H5C	−0.2301	0.6724	0.2805	0.037*
C6	0.2964 (3)	0.1029 (2)	0.11373 (17)	0.0297 (3)
H6A	0.4689	0.0518	0.1512	0.045*
H6B	0.2537	0.0063	0.0818	0.045*
H6C	0.1648	0.1286	0.1852	0.045*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.01482 (12)	0.02238 (13)	0.01722 (12)	−0.00315 (8)	−0.00139 (7)	−0.00524 (8)
O1	0.0201 (4)	0.0264 (5)	0.0189 (4)	−0.0022 (4)	−0.0034 (3)	−0.0053 (4)
O2	0.0167 (4)	0.0269 (5)	0.0200 (4)	−0.0031 (3)	−0.0009 (3)	−0.0081 (4)
O3	0.0181 (4)	0.0240 (5)	0.0277 (5)	−0.0049 (4)	−0.0049 (4)	−0.0058 (4)
C1	0.0300 (7)	0.0300 (7)	0.0214 (6)	−0.0020 (6)	−0.0074 (5)	−0.0044 (5)
C2	0.0220 (6)	0.0228 (6)	0.0196 (6)	−0.0080 (5)	−0.0041 (5)	−0.0036 (5)
C3	0.0234 (6)	0.0287 (7)	0.0180 (6)	−0.0073 (5)	−0.0008 (5)	−0.0069 (5)
C4	0.0183 (5)	0.0234 (6)	0.0221 (6)	−0.0081 (5)	0.0011 (5)	−0.0079 (5)
C5	0.0205 (6)	0.0302 (7)	0.0248 (6)	−0.0054 (5)	0.0020 (5)	−0.0123 (5)
C6	0.0280 (7)	0.0244 (6)	0.0338 (8)	−0.0058 (5)	−0.0030 (6)	−0.0057 (6)

Geometric parameters (Å, º)

Zn1—O1^i	2.0354 (10)	C1—H1B	0.9800
Zn1—O1	2.0355 (10)	C1—H1C	0.9800
Zn1—O2	2.0678 (10)	C2—C3	1.412 (2)
Zn1—O2^i	2.0678 (10)	C3—C4	1.4033 (19)
Zn1—O3^i	2.1621 (10)	C3—H3A	0.9500
Zn1—O3	2.1621 (10)	C4—C5	1.5121 (19)
O1—C2	1.2633 (17)	C5—H5A	0.9800
O2—C4	1.2758 (16)	C5—H5B	0.9800
O3—C6	1.4308 (18)	C5—H5C	0.9800
O3—H3	0.826 (10)	C6—H6A	0.9800
C1—C2	1.5171 (19)	C6—H6B	0.9800
C1—H1A	0.9800	C6—H6C	0.9800
O1^i—Zn1—O1	180.0	H1A—C1—H1C	109.5
O1^i—Zn1—O2	89.96 (4)	H1B—C1—H1C	109.5
O1—Zn1—O2	90.04 (4)	O1—C2—C3	126.42 (12)
O1^i—Zn1—O2^i	90.04 (4)	O1—C2—C1	115.76 (12)
O1—Zn1—O2^i	89.96 (4)	C3—C2—C1	117.82 (12)
O2—Zn1—O2^i	180.0	C4—C3—C2	125.92 (13)
O1^i—Zn1—O3^i	92.17 (4)	C4—C3—H3A	117.0
O1—Zn1—O3^i	87.83 (4)	C2—C3—H3A	117.0
O2—Zn1—O3^i	90.47 (4)	O2—C4—C3	125.44 (13)
O2^i—Zn1—O3^i	89.53 (4)	O2—C4—C5	116.01 (12)
O1^i—Zn1—O3	87.83 (4)	C3—C4—C5	118.53 (12)
O1—Zn1—O3	92.17 (4)	C4—C5—H5A	109.5
O2—Zn1—O3	89.53 (4)	C4—C5—H5B	109.5
O2^i—Zn1—O3	90.47 (4)	H5A—C5—H5B	109.5
O3^i—Zn1—O3	180.0	C4—C5—H5C	109.5
C2—O1—Zn1	125.64 (9)	H5A—C5—H5C	109.5
C4—O2—Zn1	125.00 (9)	H5B—C5—H5C	109.5
C6—O3—Zn1	123.26 (9)	O3—C6—H6A	109.5
C6—O3—H3	108.0 (17)	O3—C6—H6B	109.5
Zn1—O3—H3	117.1 (17)	H6A—C6—H6B	109.5
C2—C1—H1A	109.5	O3—C6—H6C	109.5
C2—C1—H1B	109.5	H6A—C6—H6C	109.5
H1A—C1—H1B	109.5	H6B—C6—H6C	109.5
C2—C1—H1C	109.5
O2—Zn1—O1—C2	−10.25 (11)	O2—Zn1—O3—C6	−84.17 (11)
O2^i—Zn1—O1—C2	169.75 (11)	O2^i—Zn1—O3—C6	95.83 (11)
O3^i—Zn1—O1—C2	80.22 (11)	Zn1—O1—C2—C3	3.8 (2)
O3—Zn1—O1—C2	−99.78 (11)	Zn1—O1—C2—C1	−176.16 (9)
O1^i—Zn1—O2—C4	−166.98 (11)	O1—C2—C3—C4	5.2 (2)
O1—Zn1—O2—C4	13.02 (11)	C1—C2—C3—C4	−174.86 (13)
O3^i—Zn1—O2—C4	−74.81 (11)	Zn1—O2—C4—C3	−9.52 (19)
O3—Zn1—O2—C4	105.19 (11)	Zn1—O2—C4—C5	171.79 (9)
O1^i—Zn1—O3—C6	−174.15 (11)	C2—C3—C4—O2	−1.8 (2)
O1—Zn1—O3—C6	5.85 (11)	C2—C3—C4—C5	176.82 (13)

Symmetry code: (i) −x+1, −y+1, −z.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3···O2^ii	0.83 (1)	1.92 (1)	2.7401 (14)	173 (2)

Symmetry code: (ii) −x, −y+1, −z.