Crystallography Open Database

Information card for entry 4113103

Preview

Coordinates	4113103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Cl2 Zr
Calculated formula	C13 H16 Cl2 Zr
SMILES	[Zr]12345678(Cl)(Cl)([CH]9=[CH]1[CH]2=[CH]3C4C9(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Pentadienyls vs Cyclopentadienyls and Reversal of Metal-Ligand Bonding Affinity with Metal Oxidation State: Synthesis, Molecular Structures, and Electronic Structures of High-Valent Zirconium Pentadienyl Complexes
Authors of publication	Asha Rajapakshe; Nadine E. Gruhn; Dennis L. Lichtenberger; Rehan Basta; Atta M. Arif; Richard D. Ernst
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14105 - 14116
a	17.5859 ± 0.0007 Å
b	6.6451 ± 0.0001 Å
c	24.7237 ± 0.001 Å
α	90°
β	107.946 ± 0.0012°
γ	90°
Cell volume	2748.65 ± 0.16 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178902 (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 4/11/31.	4113103.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113103.cif
65524	2012-09-05	cif/ Adding structures of 4113103 via cif-deposit CGI script.	4113103.cif