Crystallography Open Database

Information card for entry 4078138

Preview

Coordinates	4078138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 Fe2 O6.5 P2 S2
Calculated formula	C35 H36 Fe2 O6.5 P2 S2
Title of publication	Synthesis, Characterization, and Electrochemical Properties of Benzyloxy-Functionalized Diiron 1,3-Propanedithiolate Complexes Relevant to the Active Site of [FeFe]-Hydrogenases
Authors of publication	Song, Li-Cheng; Gao, Wei; Luo, Xiang; Wang, Zhi-Xuan; Sun, Xiao-Jing; Song, Hai-Bin
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3324
a	9.0684 ± 0.0018 Å
b	37.231 ± 0.007 Å
c	11.977 ± 0.002 Å
α	90°
β	103.17 ± 0.03°
γ	90°
Cell volume	3937.4 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
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	0.0555
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4078138.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078138.cif
57723	2012-05-18	cif/ Adding structures of 4078136, 4078137, 4078138, 4078139, 4078140 via cif-deposit CGI script.	4078138.cif