Crystallography Open Database

Information card for entry 7001366

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Structure parameters

Formula	C25 H44 N6 Ni O6 Ru S2
Calculated formula	C25 H44 N6 Ni O6 Ru S2
SMILES	[Ru]123456([S]7[Ni]89[S]1CC[N]9(CCC[N]8(CC7)C)C)([N]#CC)[c]1([c]2([c]3([c]4([c]5([c]61C)C)C)C)C)C.O=N(=O)[O-].O=N(=O)[O-].N#CC
Title of publication	Critical aspects of [NiFe]hydrogenase ligand composition
Authors of publication	Ichikawa, Koji; Matsumoto, Takahiro; Ogo, Seiji
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	22
Pages of publication	4304 - 4309
a	10.163 ± 0.001 Å
b	10.299 ± 0.001 Å
c	16.887 ± 0.003 Å
α	72.521 ± 0.004°
β	87.063 ± 0.006°
γ	67.188 ± 0.005°
Cell volume	1549.8 ± 0.4 Å³
Cell temperature	123.2 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 significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7001366.cif
179710	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/13.	7001366.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001366.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001366.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001366.cif