Crystallography Open Database

Information card for entry 4110857

Preview

Coordinates	4110857.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Et4N)3[7].2.5MeCN
Formula	C49 H87.5 B2 Fe6 Mo2 N19.5 S7.8 Se1.2
Calculated formula	C49 H20 B2 Fe6 Mo2 N18.5 S7.8 Se1.2
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	16.6074 ± 0.0019 Å
b	17.385 ± 0.002 Å
c	18.396 ± 0.003 Å
α	90°
β	116.816 ± 0.002°
γ	90°
Cell volume	4740.1 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0842
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4110857.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110857.cif
59709	2012-06-13	cif/ Adding structures of 4110857 via cif-deposit CGI script.	4110857.cif