Crystallography Open Database

Information card for entry 7059791

Preview

Coordinates	7059791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 Fe N2 Ni O5 S2
Calculated formula	C17 H26 Fe N2 Ni O5 S2
SMILES	[Ni]123[S]([Fe](C#[O])(C#[O])(C#[O])C#[O])C(C)(C)C[N]42CCC[N]3(CC4)CC(S1=O)(C)C
Title of publication	Two heterodinuclear NiFe-based sulfenate complexes mimicking an S-oxygenated intermediate of an O2-tolerant [NiFe]-H2ase: synthesis, structures, and reactivity
Authors of publication	Song, Li-Cheng; Chen, Wei; Feng, Li
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	33
Pages of publication	14015 - 14023
a	14.9746 ± 0.0003 Å
b	14.4363 ± 0.0002 Å
c	26.1448 ± 0.0004 Å
α	90°
β	96.359 ± 0.002°
γ	90°
Cell volume	5617.15 ± 0.16 Å³
Cell temperature	117 ± 20 K
Ambient diffraction temperature	117 ± 20 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
257705 (current)	2020-10-06	cif/ Updating files of 7059789, 7059790, 7059791, 7059792, 7059793 Original log message: Adding full bibliography for 7059789--7059793.cif.	7059791.cif
256138	2020-09-06	cif/ Updating files of 7059789, 7059790, 7059791, 7059792, 7059793 Original log message: Adding full bibliography for 7059789--7059793.cif.	7059791.cif
254499	2020-07-23	cif/ Adding structures of 7059789, 7059790, 7059791, 7059792, 7059793 via cif-deposit CGI script.	7059791.cif