Crystallography Open Database

Information card for entry 4305264

Preview

Coordinates	4305264.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-W
Formula	C36 H81 Cl2 O3 Si3 W
Calculated formula	C36 H81 Cl2 O3 Si3 W
SMILES	[W](Cl)(Cl)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n+1)s Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox =tBu3SiO)
Authors of publication	David S. Kuiper; Richard E. Douthwaite; Ana-Rita Mayol; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari; Oanh P. Lam; Karsten Meyer
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7139 - 7153
a	8.772 ± 0.003 Å
b	25.076 ± 0.006 Å
c	43.581 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	9586 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179090 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/52.	4305264.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305264.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305264.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.	4305264.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305264.cif