Crystallography Open Database

Information card for entry 4116512

Preview

Coordinates	4116512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H74 N2 P6 Ru2 Si2
Calculated formula	C24 H74 N2 P6 Ru2 Si2
SMILES	C[P](C)(C)[RuH]([N]#[N][RuH]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[Si](C)(C)C)([P](C)(C)C)([P](C)(C)C)[Si](C)(C)C
Title of publication	Formation and Interconversion of Ruthenium-Silene and 16-Electron Ruthenium Silyl Complexes
Authors of publication	Vladimir K. Dioumaev; Karl Plössl; Patrick J. Carroll; Donald H. Berry
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8391 - 8392
a	13.6792 ± 0.0006 Å
b	14.7758 ± 0.0007 Å
c	20.9824 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4241 ± 0.4 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.109
Weighted residual factors for significantly intense reflections	0.1069
Goodness-of-fit parameter for all reflections	1.108
Goodness-of-fit parameter for significantly intense reflections	1.118
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178936 (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 4/11/65.	4116512.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.	4116512.cif
72631	2013-01-23	cif/ Adding structures of 4116512 via cif-deposit CGI script.	4116512.cif