Crystallography Open Database

Information card for entry 4311878

Preview

Coordinates	4311878.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zirconium
Chemical name	Zirconium Cyclic Amide
Formula	C28 H82 N6 Si8 Zr2
Calculated formula	C28 H82 N6 Si8 Zr2
SMILES	[Zr]12(N([Si](C)(C)C)[Si](C)(C)C)(N(C)C)N([Si]([CH2]2[Zr]2(N(C)C)(N([Si]([CH2]12)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)(C)C)[Si](C)(C)C
Title of publication	Zirconium, Hafnium, and Tantalum Amide Silyl Complexes: Their Preparation and Conversion to Metallaheterocyclic Complexes via γ-Hydrogen Abstraction by Silyl Ligands
Authors of publication	Xianghua Yu; Siwei Bi; Ilia A. Guzei; Zhenyang Lin; Zi-Ling Xue
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7111 - 7119
a	10.172 ± 0.006 Å
b	14.421 ± 0.009 Å
c	18.947 ± 0.012 Å
α	105.425 ± 0.01°
β	99.529 ± 0.01°
γ	105.11 ± 0.01°
Cell volume	2503 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
179157 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/18.	4311878.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311878.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311878.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311878.cif
3380	2010-11-15	../uploads/cif-deposit/cod/cif Adding structures of 4311878 via cif-deposit CGI script.	4311878.cif