Crystallography Open Database

Information card for entry 4113104

Preview

Coordinates	4113104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 I2 Zr
Calculated formula	C13 H16 I2 Zr
SMILES	[Zr]12345678(I)(I)([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	8.73 ± 0.0002 Å
b	13.1929 ± 0.0003 Å
c	13.0595 ± 0.0004 Å
α	90°
β	95.298 ± 0.0011°
γ	90°
Cell volume	1497.69 ± 0.07 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4113104.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113104.cif
65525	2012-09-05	cif/ Adding structures of 4113104 via cif-deposit CGI script.	4113104.cif