Crystallography Open Database

Information card for entry 4001229

Preview

Coordinates	4001229.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(eta5-cyclopentadienyl)bis(t-butylselenolato)zirconium(IV)
Formula	C18 H28 Se2 Zr
Calculated formula	C18 H28 Se2 Zr
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16782345([cH]2[cH]1[cH]7[cH]8[cH]62)([Se]C(C)(C)C)[Se]C(C)(C)C
Title of publication	Evaluation of Group 4 Metal Bis-cyclopentadienyl Complexes with Selenolate and Tellurolate Ligands for CVD of ME2Films (E = Se or Te)
Authors of publication	Hector, Andrew L.; Levason, William; Reid, Gillian; Reid, Stuart D.; Webster, Michael
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	15
Pages of publication	5100
a	10.026 ± 0.002 Å
b	10.026 ± 0.002 Å
c	19.288 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1938.8 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001229.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001229.cif
41926	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001225, 4001226, 4001227, 4001228, 4001229 via cif-deposit CGI script.	4001229.cif