Crystallography Open Database

Information card for entry 4074733

Preview

Coordinates	4074733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.22 H29.22 Cl2 Zr
Calculated formula	C27.224 H29.224 Cl2 Zr
Title of publication	Mechanism of Isotactic Polypropylene Formation withC1-Symmetric Metallocene Catalysts
Authors of publication	Miller, Stephen A.; Bercaw, John E.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	15
Pages of publication	3576
a	9.286 ± 0.003 Å
b	17.711 ± 0.006 Å
c	17.903 ± 0.006 Å
α	61.037 ± 0.014°
β	81.471 ± 0.014°
γ	78.713 ± 0.015°
Cell volume	2521.4 ± 1.5 Å³
Cell temperature	98 K
Ambient diffraction temperature	98 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	0.6696
Residual factor for significantly intense reflections	0.1142
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.3262
Goodness-of-fit parameter for all reflections included in the refinement	0.744
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
178636 (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 4/07/47.	4074733.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074733.cif
48728	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074733 via cif-deposit CGI script.	4074733.cif