Crystallography Open Database

Information card for entry 4308281

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Coordinates	4308281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H56 F12 N4 Ni O2 P2
Calculated formula	C36.004 H56.008 F12 N4 Ni O2.001 P2
Title of publication	Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)2]z (z= 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study
Authors of publication	Nicoleta Muresan; Krzysztof Chlopek; Thomas Weyhermüller; Frank Neese; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5327 - 5337
a	12.5937 ± 0.0004 Å
b	19.4208 ± 0.0006 Å
c	18.12 ± 0.0006 Å
α	90°
β	109.208 ± 0.005°
γ	90°
Cell volume	4185.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0821
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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