Crystallography Open Database

Information card for entry 7721041

Preview

Coordinates	7721041.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Fe4^2-
Formula	C82.5 H84.5 F2.5 Fe6 K3 O36
Calculated formula	C82.5 H84.5 F2.5 Fe6 K3 O36
Title of publication	Synthesis, structure & diphenylacetylene reduction reactivity of a carbide-supported Fe4Mo2 carbonyl cluster: a higher Fe-valence hydride intermediate for enhanced selectivity
Authors of publication	Dick, Emily; Joseph, Chris; Lynch, Vincent M.; Rose, Michael J.
Journal of publication	Dalton Transactions
Year of publication	2026
a	11.2695 ± 0.0007 Å
b	20.7691 ± 0.0014 Å
c	22.4933 ± 0.0012 Å
α	113.941 ± 0.006°
β	101.028 ± 0.005°
γ	95.66 ± 0.006°
Cell volume	4630.9 ± 0.6 Å³
Cell temperature	99.9 ± 0.5 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	0.941
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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