Crystallography Open Database

Information card for entry 7039639

Preview

Coordinates	7039639.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2MoSO3] cluster 1
Chemical name	[Fe2MoSO3] cluster 1
Formula	C49 H42 Cl6 Fe2 Mo O P2 S3
Calculated formula	C49 H42 Cl6 Fe2 Mo O P2 S3
SMILES	[Mo]12(S[Fe](Cl)(Cl)[S]1[Fe](Cl)(Cl)S2)=O.ClCCl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Inorganic clusters with a [Fe2MoOS3] core-a functional model for acetylene reduction by nitrogenases.
Authors of publication	Yoshimoto, Koji; Yatabe, Takeshi; Matsumoto, Takahiro; Tran, Viet-Ha; Robertson, Andrew; Nakai, Hidetaka; Asazawa, Koichiro; Tanaka, Hirohisa; Ogo, Seiji
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14620 - 14627
a	11.0488 ± 0.0009 Å
b	11.3558 ± 0.0008 Å
c	21.8846 ± 0.0015 Å
α	72.64 ± 0.005°
β	82.078 ± 0.007°
γ	79.764 ± 0.006°
Cell volume	2568.5 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0735
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1929
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187135 (current)	2016-10-08	cif/ Updating files of 7039639 Original log message: Adding full bibliography for 7039639.cif.	7039639.cif
183895	2016-06-24	cif/ Adding structures of 7039639 via cif-deposit CGI script.	7039639.cif