Crystallography Open Database

Information card for entry 4116442

Preview

Coordinates	4116442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H80 I2 P2 Ru S
Calculated formula	C54 H80 P2 Ru Si2
SMILES	[RuH3]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[H][Si](CC[Si]1(C)C)(C)C.c1ccccc1.c1ccccc1
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	9.907 ± 0.001 Å
b	10.9279 ± 0.0012 Å
c	24.785 ± 0.003 Å
α	99.037 ± 0.011°
β	99.503 ± 0.011°
γ	100.28 ± 0.011°
Cell volume	2555.4 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0355
Goodness-of-fit parameter for all reflections included in the refinement	1.0781
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.	4116442.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.	4116442.cif
71761	2013-01-21	cif/ Adding structures of 4116442 via cif-deposit CGI script.	4116442.cif