Table 1. Selected Bond Metrics from the Previously Reported Crystal Structures of 1–3 and DFT Results from the Present Study^a.

	1b - [Fe6C]2–			2b - [Fe5C]2–		3c - [MoFe5C]2–
	crystal site 1	crystal site 2	DFT - b3lyp	crystal	DFT - b3lyp	crystal	DFT - b3lyp
M–C (carbide) (Å)
Mo–C [Ax]						2.113	2.168
Fe0–C	1.876	1.886	1.900	1.882	1.866	1.902	1.918
Fe1–C	1.897	1.906	1.940	1.866	1.902	1.896	1.917
Fe2–C	1.885	1.869	1.908	1.853	1.865	1.881	1.924
Fe3–C	1.896	1.890	1.918	1.863	1.905	1.887	1.928
Fe4–C	1.909	1.901	1.937	1.993	1.992	1.937	1.983
Fe5–C	1.876	1.877	1.913
angles
Fe–C–Fe 1	178.80	178.66	178.53	170.18	177.21	173.33	174.29
Fe–C–Fe 2	178.36	178.08	177.62	167.8	171.72	169.92	170.59
Fe–C–Fe 3	177.04	177.12	175.84
Feapex–Feeq avg				84.82	87.84	93.23	93.3
Mo–C–Feeq avg						86.98	86.9
Mo–C–Feapex						174.18	172.49

^aAll DFT calculated metrics are from the present study.

^bReference (21).

^cReference (19).