Crystallography Open Database

Information card for entry 1568053

Preview

Coordinates	1568053.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Zr(Cp'')2{Si(SiMe3)3}]
Formula	C31 H69 Si8 Zr
Calculated formula	C31 H69 Si8 Zr
Title of publication	Electronic structure comparisons of isostructural early d- and f-block metal(iii) bis(cyclopentadienyl) silanide complexes.
Authors of publication	Gransbury, Gemma K.; Réant, Benjamin L L; Wooles, Ashley J.; Emerson-King, Jack; Chilton, Nicholas F.; Liddle, Stephen T.; Mills, David P.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	3
Pages of publication	621 - 634
a	37.0378 ± 0.0004 Å
b	11.7708 ± 0.0001 Å
c	20.1996 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8806.31 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283191 (current)	2023-05-05	cif/ Updating files of 1568047, 1568048, 1568049, 1568050, 1568051, 1568052, 1568053, 1568054, 1568055 Original log message: Adding full bibliography for 1568047--1568055.cif.	1568053.cif
279742	2022-12-07	cif/ Adding structures of 1568047, 1568048, 1568049, 1568050, 1568051, 1568052, 1568053, 1568054, 1568055 via cif-deposit CGI script.	1568053.cif