Crystallography Open Database

Information card for entry 4110856

Preview

Coordinates	4110856.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Et4N)3.Cluster.1MeCN
Formula	C48 H93 B2 Fe6 Mo2 N16 O0 S10 Se
Calculated formula	C48 H90 B2 Fe6 Mo2 N16 S9.904 Se1.096
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	14.98 ± 0.05 Å
b	17.1 ± 0.06 Å
c	18.49 ± 0.07 Å
α	91.5 ± 0.16°
β	101.83 ± 0.17°
γ	115.15 ± 0.09°
Cell volume	4162 ± 3 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	0.1398
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4110856.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110856.cif
59708	2012-06-13	cif/ Adding structures of 4110856 via cif-deposit CGI script.	4110856.cif