Crystallography Open Database

Information card for entry 4074568

Preview

Coordinates	4074568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H100 Al2 Cl2 O4 S2 Zr
Calculated formula	C63 H100 Al2 Cl2 O4 S2 Zr
SMILES	[Zr]12345([S]6c7c([O]4[Al]([O]2c2c([S]1c1c([O]3[Al]([O]5c3c6cc(cc3)C(C)(C)CC(C)(C)C)(C)C)ccc(c1)C(C)(C)CC(C)(C)C)cc(cc2)C(C)(C)CC(C)(C)C)(C)C)ccc(c7)C(C)(C)CC(C)(C)C)(C)C.ClCCl
Title of publication	Dimethyl Group IV Metal Complexes of the OSO-Type Ligand Bearing AlMe2Moieties
Authors of publication	Wiśniewska, Dorota; Janas, Zofia; Sobota, Piotr; Jerzykiewicz, Lucjan B.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	26
Pages of publication	6166
a	14.92 ± 0.003 Å
b	15.693 ± 0.004 Å
c	16.648 ± 0.004 Å
α	73.82 ± 0.03°
β	87.06 ± 0.03°
γ	62.93 ± 0.03°
Cell volume	3320.4 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178634 (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 4/07/45.	4074568.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074568.cif
48452	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074568, 4074569 via cif-deposit CGI script.	4074568.cif