Crystallography Open Database

Information card for entry 4111183

Preview

Coordinates	4111183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H80 Cl2 O8 P4 Ru
Calculated formula	C36 H80 Cl2 O8 P4 Ru
SMILES	C1C[P]([Ru]2([P]1(CCCOC)CCCOC)(Cl)([P](CC[P]2(CCCOC)CCCOC)(CCCOC)CCCOC)Cl)(CCCOC)CCCOC
Title of publication	Solution Chemistry of a Water-Soluble η2-H2 Ruthenium Complex: Evidence for Coordinated H2 Acting as a Hydrogen Bond Donor
Authors of publication	Nathaniel K. Szymczak; Lev N. Zakharov; David R. Tyler
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15830 - 15835
a	12.6618 ± 0.0018 Å
b	10.2967 ± 0.0015 Å
c	18.735 ± 0.003 Å
α	90°
β	108.108 ± 0.002°
γ	90°
Cell volume	2321.6 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178882 (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 4/11/11.	4111183.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111183.cif
60708	2012-06-18	cif/ Adding structures of 4111183 via cif-deposit CGI script.	4111183.cif