Crystallography Open Database

Information card for entry 4110855

Preview

Coordinates	4110855.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Et4N)[5].5.5MeCN
Formula	C53 H98.5 B2 Fe6 Mo2 N20.5 S8 Se3
Calculated formula	C53 H74 B2 Fe6 Mo2 N20 S8.006 Se2.994
Title of publication	Edge-Bridged Mo2Fe6S8 to PN-Type Mo2Fe6S9 Cluster Conversion: Structural Fate of the Attacking Sulfide/Selenide Nucleophile
Authors of publication	Curtis P. Berlinguette; R. H. Holm
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11993 - 12000
a	16.18 ± 0.03 Å
b	17.74 ± 0.02 Å
c	18.243 ± 0.019 Å
α	90°
β	116.2 ± 0.1°
γ	90°
Cell volume	4698 ± 12 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	0.0783
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178879 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/08.	4110855.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110855.cif
59707	2012-06-13	cif/ Adding structures of 4110855 via cif-deposit CGI script.	4110855.cif