Crystallography Open Database

Information card for entry 4113861

Preview

Coordinates	4113861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H47 P3 Ru Si2
Calculated formula	C15 H46 P4 Ru Si
SMILES	[RuH]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[Si](C)(C)C
Title of publication	Synthesis and Reactivity of Silyl Ruthenium Complexes: The Importance of Trans Effects in C-H Activation, Si-C Bond Formation, and Dehydrogenative Coupling of Silanes
Authors of publication	Vladimir K. Dioumaev; Leo J. Procopio; Patrick J. Carroll; Donald H. Berry
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8043 - 8058
a	15.5859 ± 0.0002 Å
b	10.8807 ± 0.0001 Å
c	29.6653 ± 0.0004 Å
α	90°
β	103.26 ± 0.004°
γ	90°
Cell volume	4896.68 ± 0.13 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for all reflections	0.1024
Weighted residual factors for significantly intense reflections	0.0984
Goodness-of-fit parameter for all reflections	1.125
Goodness-of-fit parameter for significantly intense reflections	1.135
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178909 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/38.	4113861.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.	4113861.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113861.cif
67135	2012-09-19	cif/ Adding structures of 4113861 via cif-deposit CGI script.	4113861.cif