Crystallography Open Database

Information card for entry 7040815

Preview

Coordinates	7040815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H39 Cl2 Fe2 N O4 P2 S2
Calculated formula	C41 H39 Cl2 Fe2 N O4 P2 S2
SMILES	[Fe]123([Fe]4([S]2c2c([S]34)ccc(c2)C)(C#[O])(C#[O])C#[O])([P](c2ccccc2)(CN(C[P]1(c1ccccc1)c1ccccc1)CCC)c1ccccc1)C#[O].C(Cl)Cl
Title of publication	Effect of the S-to-S bridge on the redox properties and H2 activation performance of diiron complexes related to the [FeFe]-hydrogenase active site.
Authors of publication	Cheng, Minglun; Wang, Mei; Zheng, Dehua; Sun, Licheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	44
Pages of publication	17687 - 17696
a	17.3996 ± 0.0003 Å
b	13.018 ± 0.0002 Å
c	20.6028 ± 0.0005 Å
α	90°
β	113.593 ± 0.001°
γ	90°
Cell volume	4276.62 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
190191 (current)	2017-01-09	cif/ Updating files of 7040814, 7040815, 7040816, 7040817 Original log message: Adding full bibliography for 7040814--7040817.cif.	7040815.cif
186920	2016-10-05	cif/ Adding structures of 7040814, 7040815, 7040816, 7040817 via cif-deposit CGI script.	7040815.cif