Crystallography Open Database

Information card for entry 4331879

Preview

Coordinates	4331879.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	EBDC-Cl3-
Formula	C72 H142 B2 Cl4 Fe6 Mo2 N17 O2 S8
Calculated formula	C72 H114 B2 Cl4 Fe6 Mo2 N17 O2 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	15.078 ± 0.006 Å
b	17.873 ± 0.008 Å
c	21.301 ± 0.014 Å
α	72.328 ± 0.016°
β	72.612 ± 0.016°
γ	72.471 ± 0.013°
Cell volume	5078 ± 5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4331879.cif
97948	2014-01-29	cif/ Adding structures of 4331874, 4331875, 4331876, 4331877, 4331878, 4331879, 4331880 via cif-deposit CGI script.	4331879.cif