Crystallography Open Database

Information card for entry 7224914

Preview

Coordinates	7224914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Cl Fe N Ni O3 S4
Calculated formula	C22 H14 Cl Fe N Ni O3 S4
SMILES	[Ni]12345[Fe]6([S](Cc7[n]4c(C[S]2c2c(S1)cccc2)cc(Cl)c7)c1ccccc1[S]36)(C#[O])(C#[O])C5=O
Title of publication	Reactions of dinuclear Ni2 complexes [Ni(RNPyS4)]2 (RNPyS4 = 2,6-bis(2-mercaptophenylthiomethyl-4-R-pyridine) with Fe(CO)3(BDA) (BDA = benzylidene acetone) leading to heterodinuclear NiFe and mononuclear Fe complexes related to the active sites of [NiFe]- and [Fe]-hydrogenases
Authors of publication	Song, Li-Cheng; Lu, Yu; Meng, Cao; Yang, Xi-Yue
Journal of publication	RSC Adv.
Year of publication	2016
a	13.086 ± 0.003 Å
b	13.33 ± 0.003 Å
c	13.731 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2395.2 ± 0.9 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
182097 (current)	2016-04-13	cif/ Adding structures of 7224913, 7224914, 7224915, 7224916 via cif-deposit CGI script.	7224914.cif