Crystallography Open Database

Information card for entry 4321947

4321946 << 4321947 >> 4321948

Preview

Coordinates	4321947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H18 Mo O3 S3 Si
Calculated formula	C10 H18 Mo O3 S3 Si
SMILES	[Mo]12([S](C[Si](C)(C[S]1C)C[S]2C)C)(C#[O])(C#[O])C#[O]
Title of publication	Tris[(alkylthio)methyl]silanes: Syntheses and Structures of Chromium, Molybdenum, and Tungsten Complexes with a Tripodal Thioether Ligand
Authors of publication	Hing W. Yim; Linh M. Tran; Ebern D. Dobbin; Daniel Rabinovich; Louise M. Liable-Sands; Christopher D. Incarvito; Kin-Chung Lam; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2211 - 2215
a	8.3463 ± 0.00006 Å
b	15.2747 ± 0.0002 Å
c	27.1865 ± 0.0004 Å
α	90°
β	90.8987 ± 0.0009°
γ	90°
Cell volume	3465.51 ± 0.07 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
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	0.0338
Residual factor for significantly intense reflections	0.026
Weighted residual factors for all reflections	0.0634
Weighted residual factors for significantly intense reflections	0.0603
Goodness-of-fit parameter for all reflections	1.064
Goodness-of-fit parameter for significantly intense reflections	1.103
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
179322 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/19.	4321947.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.	4321947.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321947.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321947.cif
19811	2011-05-26	../uploads/cif-deposit/cod/cif Adding structures of 4321947 via cif-deposit CGI script.	4321947.cif