Crystallography Open Database

Information card for entry 7055590

Preview

Coordinates	7055590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 N4 Ni4 O12
Calculated formula	C60 H60 N4 Ni4 O12
SMILES	[Ni]1234([N](=Cc5c(O1)cccc5)c1c([O]52[Ni]267([N](=Cc8c(O2)cccc8)c2c([O]46[Ni]468(Oc9c(cccc9)C=[N]6c6c([O]34[Ni]345([N](=Cc5c(O3)cccc5)c3c([O]784)ccc(c3)C)[OH]C)ccc(c6)C)[OH]C)ccc(c2)C)[OH]C)ccc(c1)C)[OH]C
Title of publication	Correlation between structural, physical and chemical properties of three new tetranuclear NiIIclusters
Authors of publication	Cindrić, Marina; Pavlović, Gordana; Pajić, Damir; Zadro, Krešo; Cinčić, Dominik; Hrenar, Tomica; Lekšić, Edislav; Belen Pinar Prieto, Ana; Lazić, Predrag; Šišak Jung, Dubravka
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	8
Pages of publication	6604
a	11.9649 ± 0.0004 Å
b	14.7344 ± 0.0005 Å
c	16.9441 ± 0.0006 Å
α	78.05 ± 0.003°
β	80.183 ± 0.003°
γ	79.885 ± 0.003°
Cell volume	2848.97 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1137
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
185610 (current)	2016-08-07	cif/ Updating files of 7055588, 7055589, 7055590, 7055591 Original log message: Adding full bibliography for 7055588--7055591.cif.	7055590.cif
183202	2016-06-01	cif/ Adding structures of 7055588, 7055589, 7055590, 7055591 via cif-deposit CGI script.	7055590.cif