Table 5. Selected computational and refinement results for pair (4).

E(M06) is the energy from the calculation with the M06 density functional. The correct result with the lower R(F) is highlighted in bold.

	Ni	Co (high spin)	Co (low spin)
E(M06) crystal geometry (a.u.)	−2955.783	−2830.223	−2830.202
R(F) (%) against theoretical data	0.45	0.48	0.46
R(F) (%) whole mol­ecule data set (4a)	2.74	3.27	3.26
R(F) (%) whole mol­ecule data set (4b)	2.74	3.27	3.26