Crystallography Open Database

Information card for entry 4331874

Preview

Coordinates	4331874.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EBDC-PEt3+
Formula	C43 H80 B2 F3 Fe6 Mo2 N12 O3 P4 S9
Calculated formula	C43 H60 B2 F3 Fe6 Mo2 N12 O3 P4 S9
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	11.69 ± 0.004 Å
b	12.858 ± 0.004 Å
c	14.298 ± 0.005 Å
α	72.162 ± 0.017°
β	79.29 ± 0.02°
γ	65.66 ± 0.02°
Cell volume	1859.6 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1351
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.	4331874.cif
97948	2014-01-29	cif/ Adding structures of 4331874, 4331875, 4331876, 4331877, 4331878, 4331879, 4331880 via cif-deposit CGI script.	4331874.cif