Crystallography Open Database

Information card for entry 7001365

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Structure parameters

Formula	C33 H56 B2 F8 Fe N10 Ni S2
Calculated formula	C33 H56 B2 F8 Fe N10 Ni S2
SMILES	[Ni]123[S]4[Fe]56([S]1C(C[N]3(CCC[N]2(CC4(C)C)C)C)(C)C)([N]#CC)[n]1n(c(cc1C)C)C(n1[n]5c(C)cc1C)n1[n]6c(C)cc1C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].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	30.102 ± 0.005 Å
b	10.651 ± 0.002 Å
c	26.668 ± 0.004 Å
α	90°
β	97.138 ± 0.002°
γ	90°
Cell volume	8484 ± 2 Å³
Cell temperature	123.2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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.	7001365.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7001365.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001365.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001365.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001365.cif