Crystallography Open Database

Information card for entry 4331880

Preview

Coordinates	4331880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H83.5 B2 F2 Fe6 Mo2 N15.5 O9
Calculated formula	C42 H18 B2 F2 Fe6 Mo2 N15.5 O 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	13.902 ± 0.002 Å
b	17.331 ± 0.003 Å
c	16.724 ± 0.003 Å
α	90°
β	109.696 ± 0.003°
γ	90°
Cell volume	3793.7 ± 1.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4331880.cif
97948	2014-01-29	cif/ Adding structures of 4331874, 4331875, 4331876, 4331877, 4331878, 4331879, 4331880 via cif-deposit CGI script.	4331880.cif