Monomeric bis(2,4-pentane­dionato)­cobalt(II)

The title compound, [Co(C₅H₇O₂)₂], contains isolated mol­ecules. The Co atom is located on a centre of symmetry with the bidentate ligands adopting a square-planar geometry about the Co atom.

Computing details

Data collection: XSCANS (Fait, 1991); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

Bis-(2,4-pentanedionato)cobalt(II)

Crystal data

[Co(C5H7O2)2]	F(000) = 266
Mr = 257.14	Dx = 1.574 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.276 (2) Å	Cell parameters from 36 reflections
b = 4.677 (1) Å	θ = 5.7–12.4°
c = 11.296 (2) Å	µ = 1.57 mm^−1
β = 92.22 (2)°	T = 190 K
V = 542.49 (18) Å^3	Plate, green
Z = 2	0.52 × 0.26 × 0.08 mm

Data collection

Bruker P4 diffractometer	787 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.027
Graphite monochromator	θmax = 25.0°, θmin = 2.6°
ω scan	h = −1→12
Absorption correction: psi scan 548 psi scan data (XEMP; SHELXL-97), merging R 0.123 before correction and 0.044 after correction	k = −1→5
Tmin = 0.55, Tmax = 0.91	l = −13→13
1410 measured reflections	3 standard reflections every 100 reflections
956 independent reflections	intensity decay: <1%

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)] = 0.052	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.140	H-atom parameters constrained
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0983P)^2 + 0.1697P] where P = (Fo^2 + 2Fc^2)/3
956 reflections	(Δ/σ)max = 0.005
72 parameters	Δρmax = 0.98 e Å^−3
0 restraints	Δρmin = −1.11 e Å^−3

Special details

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
Co1	0.0000	0.0000	0.0000	0.0220 (3)
O1	0.0653 (3)	0.1985 (6)	−0.1343 (2)	0.0326 (7)
O2	−0.1620 (2)	0.2035 (6)	−0.0066 (2)	0.0324 (7)
C3	−0.1896 (4)	0.4165 (10)	−0.0727 (3)	0.0296 (9)
C4	0.0106 (4)	0.4108 (10)	−0.1859 (3)	0.0304 (9)
C5	−0.1085 (4)	0.5257 (9)	−0.1590 (4)	0.0328 (10)
H5	−0.1311	0.7141	−0.2028	0.039*
C6	−0.3173 (4)	0.5573 (11)	−0.0526 (4)	0.0397 (11)
H6A	−0.3751	0.4224	−0.0179	0.060*
H6B	−0.3548	0.6230	−0.1268	0.060*
H6C	−0.3041	0.7169	0.0000	0.060*
C7	0.0859 (5)	0.5440 (10)	−0.2832 (4)	0.0411 (12)
H7A	0.1210	0.7242	−0.2567	0.062*
H7B	0.0291	0.5737	−0.3516	0.062*
H7C	0.1558	0.4192	−0.3035	0.062*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0137 (4)	0.0270 (5)	0.0253 (5)	0.0031 (3)	0.0013 (3)	0.0043 (3)
O1	0.0246 (13)	0.0372 (17)	0.0364 (14)	0.0032 (13)	0.0041 (11)	0.0021 (12)
O2	0.0230 (14)	0.0366 (16)	0.0376 (14)	0.0002 (13)	0.0015 (11)	0.0059 (12)
C3	0.022 (2)	0.035 (2)	0.032 (2)	−0.0016 (18)	−0.0057 (16)	−0.0033 (18)
C4	0.029 (2)	0.032 (2)	0.0293 (19)	−0.0022 (19)	−0.0035 (17)	−0.0002 (17)
C5	0.027 (2)	0.037 (3)	0.034 (2)	0.0050 (18)	−0.0012 (17)	0.0064 (17)
C6	0.026 (2)	0.053 (3)	0.041 (2)	0.008 (2)	−0.0002 (18)	0.002 (2)
C7	0.035 (3)	0.050 (3)	0.038 (2)	0.001 (2)	0.006 (2)	0.009 (2)

Geometric parameters (Å, º)

Co1—O2	1.917 (3)	O2—C3	1.271 (5)
Co1—O2^i	1.917 (3)	C3—C5	1.403 (6)
Co1—O1	1.921 (3)	C3—C6	1.493 (6)
Co1—O1^i	1.921 (3)	C4—C5	1.381 (6)
O1—C4	1.272 (5)	C4—C7	1.504 (6)
O2—Co1—O2^i	180.00 (7)	O2—C3—C5	124.6 (4)
O2—Co1—O1	93.38 (11)	O2—C3—C6	115.7 (4)
O2^i—Co1—O1	86.62 (11)	C5—C3—C6	119.6 (4)
O2—Co1—O1^i	86.62 (11)	O1—C4—C5	125.7 (4)
O2^i—Co1—O1^i	93.38 (11)	O1—C4—C7	115.3 (4)
O1—Co1—O1^i	180.00 (16)	C5—C4—C7	119.1 (4)
C4—O1—Co1	125.2 (3)	C4—C5—C3	124.5 (4)
C3—O2—Co1	125.9 (3)

Symmetry code: (i) −x, −y, −z.