Crystallography Open Database

Information card for entry 4105596

Preview

Coordinates	4105596.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	STOE & CIE GmbH Hilpertstr. 10 D-64295 Darmstadt Germany
Formula	C96 H92 K O4 Sc Si4
Calculated formula	C96 H92 K O4 Sc Si4
Title of publication	Unprecedented Bending and Rearrangement of f-Element Sandwich Complexes Induced by Superbulky Cyclooctatetraenide Ligands
Authors of publication	Volker Lorenz; Benjamin M. Schmiege; Cristian G. Hrib; Joseph W. Ziller; Anja Edelmann; Steffen Blaurock; William J. Evans; Frank T. Edelmann
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1257 - 1259
a	11.06097 ± 0.00014 Å
b	22.5577 ± 0.0003 Å
c	32.3831 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	8079.91 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
178801 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/55.	4105596.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105596.cif
52355	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105596 via cif-deposit CGI script.	4105596.cif