Crystallography Open Database

Information card for entry 1542585

Preview

Coordinates	1542585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.2 H22.23 B F4 Fe3 N4.6 O6.72 S2
Calculated formula	C20.2 H22.234 B F4 Fe3 N4.6 O6.717 S2
SMILES	[Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])(N=O)([N]#C[Fe]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)=C1N(C=CN1C)C.[B](F)(F)(F)[F-].O.N#CC
Title of publication	Cyanide-bridged iron complexes as biomimetics of tri-iron arrangements in maturases of the H cluster of the di-iron hydrogenase
Authors of publication	Lunsford, Allen M.; Beto, Christopher C.; Ding, Shengda; Erdem, Özlen F.; Wang, Ning; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	6
Pages of publication	3710
a	10.4593 ± 0.0005 Å
b	11.6085 ± 0.0006 Å
c	12.256 ± 0.0006 Å
α	76.988 ± 0.002°
β	85.341 ± 0.002°
γ	81.75 ± 0.002°
Cell volume	1433.02 ± 0.12 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185144 (current)	2016-08-07	cif/ Updating files of 1542583, 1542584, 1542585, 1542586 Original log message: Adding full bibliography for 1542583--1542586.cif.	1542585.cif
177073	2016-03-01	cif/ Adding structures of 1542583, 1542584, 1542585, 1542586 via cif-deposit CGI script.	1542585.cif