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WEO1: Structural Information for the Computed Structures of ScL3, [TiL3]+, CoL3, [ZnL3]-, GaL3 and [GeL3]+ (L = mda)

D3 Equilibrium Geometry for ScL3

Sc-O: 2.105 Å
C=O: 1.270 Å
C=C: 1.400 Å

dA-A = 2.754 Å (Intraligand O-O distance)
Normalized bite = dA-A / dM-O = 1.31
lA-A = 3.016 Å (Shortest Interligand O-O distance)
dA-A / lA-A = 0.913
Bite Angle = 81.73o (O-M-O Intraligand)
D3 Equilibrium Geometry for [TiL3]+

Ti-O: 1.958 Å
C=O: 1.283 Å
C=C: 1.394 Å

dA-A = 2.605 Å
Normalized bite = dA-A / dM-O = 1.33
lA-A = 2.773 Å
dA-A / lA-A = 0.940
Bite Angle = 83.41o
D3 Equilibrium Geometry for CoL3

Co-O: 1.902 Å
C=O: 1.268 Å
C=C: 1.398 Å

dA-A = 2.834 Å
Normalized bite = dA-A / dM-O = 1.49
lA-A = 2.635 Å
dA-A / lA-A = 1.076
Bite Angle = 96.31o
D3 Equilibrium Geometry for [ZnL3]-

Zn-O: 2.115 Å
C=O: 1.258 Å
C=C: 1.406 Å

dA-A = 2.948 Å
Normalized bite = dA-A / dM-O = 1.39
lA-A = 2.995 Å
dA-A / lA-A = 0.984
Bite Angle = 88.34o
D3 Equilibrium Geometry for GaL3

Ga-O: 1.978 Å
C=O: 1.271 Å
C=C: 1.399 Å

dA-A = 2.832 Å
Normalized bite = dA-A / dM-O = 1.43
lA-A = 2.768 Å
dA-A / lA-A = 1.023
Bite Angle = 91.42o
D 3 Equilibrium Geometry for [GeL3]+

Ge-O: 1.891 Å
C=O: 1.288 Å
C=C: 1.391 Å

dA-A = 2.752 Å
Normalized bite = dA-A / dM-O = 1.46
lA-A = 2.626 Å
dA-A / lA-A = 1.048
Bite Angle = 93.38o

Contrasted to a Known Crystal Structure of an M(mda)3 Complex
Published Structure for Cr(mda)3
tris(1,3-propanedionato)chromium(III), C9H 9CrO6
Hydrogens were not located in the X-ray Structure Determination
(Hydrogens Added by Gaussview)

Cr-O: 1.951 - 1.961 Å Ave = 1.957 Å
C=O: 1.281 - 1.299 Å, Ave = 1.290 Å
C=C: 1.381 - 1.391 Å, Ave = 1.385 Å
Ave dA-A = 2.808 Å, Ave lA-A = 2.710 Å
Normalized bite = dA-A / dM-O = 1.43
dA-A / lA-A = 1.036, Ave Bite Angle = 91.69o

Ref: M.D. Glick, B. Andrelczyk, R.L. Lintvedt
Acta Crystallogr., Sect. B. Struct. Crystallogr.
Cryst. Chem., Vol 31, 1975, p. 916.
CDS ID: PRDOCR, R = 5.4%, Ave &sigma (C-C): 0.006-0.010 Å		 Distances and Angles for one M-L
Interaction within the Cr(mda)3 molecule
Illustrating delocalization in the ligand
(Bond distances in Å )