Crystallography Open Database

Information card for entry 4307332

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Coordinates	4307332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C135 H112 Fe8 O16 P8 S8
Calculated formula	C135 H112 Fe8 O16 P8 S8
Title of publication	Chelate Control of Diiron(I) Dithiolates Relevant to the [Fe-Fe]- Hydrogenase Active Site
Authors of publication	Aaron K. Justice; Giuseppe Zampella; Luca De Gioia; Thomas B. Rauchfuss; Jarl Ivar van der Vlugt; Scott R. Wilson
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1655 - 1664
a	9.5119 ± 0.0015 Å
b	12.1329 ± 0.0019 Å
c	28.71 ± 0.005 Å
α	79.242 ± 0.003°
β	89.738 ± 0.003°
γ	83.877 ± 0.003°
Cell volume	3236.1 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1268
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	0.916
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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