Crystallography Open Database

Information card for entry 4111809

Preview

Coordinates	4111809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H168 O6 Si12 Zr3
Calculated formula	C102 H168 O6 Si12 Zr3
Title of publication	Ligand-Induced Haptotropic Rearrangements in Bis(indenyl)zirconium Sandwich Complexes
Authors of publication	Christopher A. Bradley; Emil Lobkovsky; Ivan Keresztes; Paul J. Chirik
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10291 - 10304
a	20.7926 ± 0.0017 Å
b	25.896 ± 0.002 Å
c	21.9514 ± 0.0012 Å
α	90°
β	106.506 ± 0.003°
γ	90°
Cell volume	11332.5 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178889 (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 4/11/18.	4111809.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111809.cif
63421	2012-08-01	cif/ Adding structures of 4111809 via cif-deposit CGI script.	4111809.cif