Crystallography Open Database

Information card for entry 4331878

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Coordinates	4331878.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EBDC-F3-
Formula	C70 H134 B2 F4 Fe6 Mo2 N17 S8
Calculated formula	C70 H88 B2 F4 Fe6 Mo2 N17 S8
Title of publication	Precursors to Clusters with the Topology of the PNCluster of Nitrogenase: Edge-Bridged Double Cubane Clusters [(Tp)2Mo2Fe6S8L4]z: Synthesis, Structures, and Electron Transfer Series
Authors of publication	Berlinguette, Curtis P.; Miyaji, Taichi; Zhang, Yugen; Holm, R. H.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	1997 - 2007
a	13.305 ± 0.003 Å
b	13.884 ± 0.003 Å
c	15.835 ± 0.003 Å
α	65.041 ± 0.003°
β	67.339 ± 0.004°
γ	81.031 ± 0.004°
Cell volume	2447.2 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331878.cif
97948	2014-01-29	cif/ Adding structures of 4331874, 4331875, 4331876, 4331877, 4331878, 4331879, 4331880 via cif-deposit CGI script.	4331878.cif