Crystallography Open Database

Information card for entry 4113213

Preview

Coordinates	4113213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H34 B Cl F20 Zr
Calculated formula	C50 H34 B Cl F20 Zr
SMILES	[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[C]12(=[C]3(C(=C(C1(C)c1c(cccc1)[Zr]145623([c]2([c]1([c]4([c]5([c]62C)C)C)C)C)Cl)C)C)C)C
Title of publication	Structures and Reactivity of Zr(IV) Chlorobenzene Complexes
Authors of publication	Fan Wu; Aswini K. Dash; Richard F. Jordan
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15360 - 15361
a	12.9049 ± 0.0019 Å
b	13.95 ± 0.002 Å
c	15.185 ± 0.002 Å
α	68.011 ± 0.003°
β	72.658 ± 0.003°
γ	63.847 ± 0.003°
Cell volume	2246 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
178903 (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 4/11/32.	4113213.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113213.cif
65635	2012-09-05	cif/ Adding structures of 4113213 via cif-deposit CGI script.	4113213.cif