Crystallography Open Database

Information card for entry 4115353

Preview

Coordinates	4115353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H80 B2 Fe6 Mo2 N12 P4 S8
Calculated formula	C42 H80 B2 Fe6 Mo2 N12 P4 S8
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	11.2863 ± 0.0009 Å
b	25.2819 ± 0.0018 Å
c	12.832 ± 0.0009 Å
α	90°
β	112.743 ± 0.001°
γ	90°
Cell volume	3376.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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