Crystallography Open Database

Information card for entry 4108391

Preview

Coordinates	4108391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H81 O4 Si3 W
Calculated formula	C37 H81 O4 Si3 W
SMILES	[W](O[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])(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	Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox =tBu3SiO)
Authors of publication	David S. Kuiper; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12931 - 12943
a	8.684 ± 0.002 Å
b	21.091 ± 0.004 Å
c	24.354 ± 0.005 Å
α	90°
β	94.12 ± 0.03°
γ	90°
Cell volume	4449 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for all reflections	0.0912
Weighted residual factors for significantly intense reflections	0.0865
Goodness-of-fit parameter for all reflections	1.107
Goodness-of-fit parameter for significantly intense reflections	1.143
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
178829 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/83.	4108391.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4108391.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108391.cif
56745	2012-05-15	cif/ Adding structures of 4108391 via cif-deposit CGI script.	4108391.cif