Crystallography Open Database

Information card for entry 4116443

Preview

Coordinates	4116443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 I2 P2 Ru S
Calculated formula	C42 H50 P2 Ru Si2
SMILES	[RuH3]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[H][Si](CC[Si]1(C)C)(C)C
Title of publication	Ruthenium Complexes Containing Two Ru-(η2-Si-H) Bonds: Synthesis, Spectroscopic Properties, Structural Data, Theoretical Calculations, and Reactivity Studies
Authors of publication	Fabien Delpech; Sylviane Sabo-Etienne; Jean-Claude Daran; Bruno Chaudret; Khansaa Hussein; Colin J. Marsden; Jean-Claude Barthelat
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Journal issue	28
Pages of publication	6668 - 6682
a	18.072 ± 0.003 Å
b	10.7807 ± 0.0011 Å
c	20.773 ± 0.003 Å
α	90°
β	106.855 ± 0.018°
γ	90°
Cell volume	3873.3 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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 significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0278
Goodness-of-fit parameter for significantly intense reflections	1.0645
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116443.cif
78899	2013-04-03	cif/4/ (antanas@lokys) Added closing parentheses to _atom_site_aniso_U_12 values as well as _atom_site_type_symbol label and values to CIFs 4116442, 4116443, 4116444.	4116443.cif
71762	2013-01-21	cif/ Adding structures of 4116443 via cif-deposit CGI script.	4116443.cif