Crystallography Open Database

Information card for entry 4110858

Preview

Coordinates	4110858.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Et4N)5[8].8MeCN
Formula	C92 H164 B4 Fe12 Mo4 N37 S20
Calculated formula	C92 H140 B4 Fe12 Mo4 N37 S20
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	36.478 ± 0.009 Å
b	26.208 ± 0.007 Å
c	16.165 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	15454 ± 8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.2046
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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.	4110858.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110858.cif
59710	2012-06-13	cif/ Adding structures of 4110858 via cif-deposit CGI script.	4110858.cif