Crystallography Open Database

Information card for entry 4115352

Preview

Coordinates	4115352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H75 B2 Fe3 Mo N6 P3 S4
Calculated formula	C51.02 H75.02 B2 Fe3 Mo N6 P3 S4
Title of publication	Rearrangement of Symmetrical Dicubane Clusters into Topological Analogues of the P Cluster of Nitrogenase: Nature's Choice?
Authors of publication	Yugen Zhang; Jing-Lin Zuo; Hong-Cai Zhou; R. H. Holm
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	14292 - 14293
a	15.4332 ± 0.0008 Å
b	15.4332 ± 0.0008 Å
c	44.421 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	9162.9 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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