Crystallography Open Database

Information card for entry 4084445

Preview

Coordinates	4084445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H44 N4 Si2 Zr
Calculated formula	C18 H44 N4 Si2 Zr
SMILES	[Zr]123(N4CC[N]1(CCN2CC[N]3(CC4)C)C)(C[Si](C)(C)C)C[Si](C)(C)C
Title of publication	Neutral and Cationic Zirconium Hydrides Supported by a Dianionic (NNNN)-Type Macrocycle Ligand
Authors of publication	Kulinna, Heiko; Spaniol, Thomas P.; Okuda, Jun
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	11
Pages of publication	2160
a	13.4537 ± 0.0009 Å
b	10.8525 ± 0.0007 Å
c	18.4555 ± 0.001 Å
α	90°
β	115.034 ± 0.004°
γ	90°
Cell volume	2441.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0695
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4084445.cif
140215	2015-07-05	cif/ Updating files of 4084445, 4084446, 4084447, 4084448 Original log message: Adding full bibliography for 4084445--4084448.cif.	4084445.cif
125039	2014-10-07	cif/ Adding structures of 4084445, 4084446, 4084447, 4084448 via cif-deposit CGI script.	4084445.cif