Crystallography Open Database

Information card for entry 4075876

Preview

Coordinates	4075876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H99 Si4 Y4
Calculated formula	C51 H99 Si4 Y4
Title of publication	DFT Study of the Tetranuclear Lutetium and Yttrium Polyhydride Cluster Complexes [(C5Me4SiMe3)4Ln4H8] (Ln = Lu, Y) that Contain a Four-Coordinate Hydrogen Atom
Authors of publication	Luo, Yi; Baldamus, Jens; Tardif, Olivier; Hou, Zhaomin
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	18
Pages of publication	4362
a	12.1883 ± 0.0007 Å
b	13.0252 ± 0.0008 Å
c	22.5108 ± 0.0013 Å
α	74.456 ± 0.001°
β	88.66 ± 0.001°
γ	65.427 ± 0.001°
Cell volume	3115.3 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178647 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58.	4075876.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075876.cif
50718	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075876 via cif-deposit CGI script.	4075876.cif