Crystallography Open Database

Information card for entry 2242584

Preview

Coordinates	2242584.cif
Structure factors	2242584.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(Carbonyl-1κ<i>C</i>)(1η^5^-pentamethylcyclopentadienyl)(μ-2,3,9,10-tetramethyl-1,4,8,11-tetrathiaundeca-2,9-diene-1,11-diido-1κ^2^<i>S</i>,<i>S</i>''':2κ^4^<i>S</i>,<i>S</i>',<i>S</i>'',<i>S</i>''')ironnickel(<i>Fe</i>—<i>Ni</i>) hexafluorophosphate
Formula	C22 H33 F6 Fe Ni O P S4
Calculated formula	C22 H33 F6 Fe Ni O P S4
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Fe]162345([S]2C(=C([S]3CCC[S]4C(=C([S]1[Ni]6234)C)C)C)C)C#[O])C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni—Fe distance and interplanar fold
Authors of publication	Harrison, Daniel J.; Lough, Alan J.; Fekl, Ulrich
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	9
Pages of publication	1222 - 1226
a	15.4081 ± 0.0003 Å
b	18.3762 ± 0.0003 Å
c	19.2154 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5440.69 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
209710 (current)	2018-08-15	cif/ hkl/ Adding structures of 2242584 via cif-deposit CGI script.	2242584.cif 2242584.hkl