Crystallography Open Database

Information card for entry 7049505

Preview

Coordinates	7049505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41 Cl2 Fe2 O3 P3 S2
Calculated formula	C41 H41 Cl2 Fe2 O3 P3 S2
Title of publication	Models of the iron-only hydrogenase enzyme: structure, electrochemistry and catalytic activity of Fe<sub>2</sub>(CO)<sub>3</sub>(μ-dithiolate)(μ,κ<sup>1</sup>,κ<sup>2</sup>-triphos).
Authors of publication	Unwin, David G.; Ghosh, Shishir; Ridley, Faith; Richmond, Michael G.; Holt, Katherine B.; Hogarth, Graeme
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	18
Pages of publication	6174 - 6190
a	9.4439 ± 0.0008 Å
b	9.6258 ± 0.0009 Å
c	22.437 ± 0.002 Å
α	99.783 ± 0.001°
β	95.331 ± 0.002°
γ	94.278 ± 0.002°
Cell volume	1992.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
224420 (current)	2019-11-08	cif/ Updating files of 7049504, 7049505 Original log message: Adding full bibliography for 7049504--7049505.cif.	7049505.cif
214389	2019-03-28	cif/ Adding structures of 7049504, 7049505 via cif-deposit CGI script.	7049505.cif