Crystallography Open Database

Information card for entry 4332553

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Coordinates	4332553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Cl8 Ni O2 Ru S4
Calculated formula	C20 H26 Cl8.06 Ni O2 Ru S4
Title of publication	[Ni(xbsms)Ru(CO)2Cl2]: A Bioinspired Nickel−Ruthenium Functional Model of [NiFe] Hydrogenase
Authors of publication	Oudart, Y.; Artero, V.; Pécaut, J.; Fontecave, M.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	11
Pages of publication	4334 - 4336
a	9.9601 ± 0.0014 Å
b	13.2299 ± 0.0019 Å
c	14.539 ± 0.002 Å
α	63.458 ± 0.002°
β	88.157 ± 0.003°
γ	73.629 ± 0.003°
Cell volume	1634.6 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179428 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/25.	4332553.cif
98382	2014-01-30	cif/ Adding structures of 4332553 via cif-deposit CGI script.	4332553.cif