Crystallography Open Database

Information card for entry 7006009

Preview

Coordinates	7006009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H144 N48 Na2 Ni12 O34
Calculated formula	C72 H86 N48 Na2 Ni12 O28
SMILES	c1[n]2c(C=[N]3O[Ni]4567[n]8ccccc8C=[N]4O[Ni]489([O]5[Ni]5([OH2])([OH2])([n]%10ccccc%10C=[N]5O8)[N]7=N#N)[O]5[Ni]78(O[N]%10=Cc%11[n](cccc%11)[Ni]23%10([N]6=N#N)[N]7=N#N)([N](O9)=Cc2[n]8cccc2)[N](=N#N)[Ni]25([OH2])([n]3ccccc3C=[N]2O4)[OH2])ccc1.[Na+].O.O
Title of publication	The highest nuclearity metal oxime clusters: Ni14 and Ni12Na2 complexes from the use of 2-pyridinealdoximate and azide ligands.
Authors of publication	Stamatatos, Theocharis C.; Abboud, Khalil A.; Perlepes, Spyros P.; Christou, George
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	35
Pages of publication	3861 - 3863
a	13.7676 ± 0.0012 Å
b	16.2729 ± 0.0014 Å
c	17.5222 ± 0.0014 Å
α	102.327 ± 0.002°
β	108.53 ± 0.002°
γ	107.775 ± 0.002°
Cell volume	3328.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0693
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	0.761
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
179764 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/60.	7006009.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006009.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006009.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7006009.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006009.cif