Crystallography Open Database

Information card for entry 7115846

Preview

Coordinates	7115846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H50 N2 Ni O7 Ru S2
Calculated formula	C22 H40 N2 Ni O7 Ru S2
SMILES	[Ru]12345678([Ni]9%10%11([S]1CC[N]%11(CCC[N]%10(CC[S]29)C)C)(OC=O)[H]8)[c]1([c]7([c]6([c]5([c]4([c]31C)C)C)C)C)C.O.O.O.O.O
Title of publication	A [NiFe]hydrogenase model that catalyses the release of hydrogen from formic acid
Authors of publication	Nga T. Nguyen; Yuki Mori; Takahiro Matsumoto; Takeshi Yatabe; Ryota Kabe; Hidetaka Nakai; Ki-Seok Yoon; Seiji Ogo
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13385
a	21.236 ± 0.005 Å
b	8.628 ± 0.002 Å
c	15.597 ± 0.004 Å
α	90°
β	91.619 ± 0.004°
γ	90°
Cell volume	2856.6 ± 1.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180272 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/58.	7115846.cif
127736	2014-11-21	cif/ Adding structures of 7115846 via cif-deposit CGI script.	7115846.cif