Crystallography Open Database

Information card for entry 4306609

Preview

Coordinates	4306609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 K9.75 Na1.25 Ni9 O107.5 Si2 W18
Calculated formula	C3 K9.75 Na1.25 Ni9 O107.5 Si2 W18
SMILES	[W]1234(=O)O[W]567(O[W]89(O1)(O[W]1%10%11(O[W]%12%13(O2)([O]24[W]4(O3)(O%13)(=O)O[W]3%13(O[W]%14%15(O4)(=[O][Ni]4%16%17%18[O]%15([W](O%12)(O%14)(=O)(=[O]4)O1)[Si]12[O]8%11[Ni]2([O]=%10)([O]=9)([O]4[Ni]89([O]=5)([O]731)[O]%13[Ni]([O]9C1[O]3[Ni]54([O]%168)([O]%172)OC(=O)O[Ni]2473[O]5C(O%18)=[O][Ni]3589[O]=[W]%10%11%12(O[W]%13%14%15(O[W]%16%17%18(=O)=[O][Ni]%19([O]%13%18[Si]%13%18[O]3%12[W]3(O%10)(=O)(=[O]5)O[W]5%10%12(=O)=[O][Ni]%20([O]%13%12[W](O%16)(O%10)(=O)(=[O]%20)O[W]%10%12(O%17)(=O)O[W]%13(O3)(O5)([O]%18%12[W](O%15)(O%11)(O%10)(=O)O%13)=O)([O]28)([O]4%19)[O]=1)([O]=%14)([O]79)[OH2])=O)=O)([OH2])([OH2])([OH2])[OH2])[OH2])=O)(O6)=O)=O)=O)=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Octa- and Nonanuclear Nickel(II) Polyoxometalate Clusters: Synthesis and Electrochemical and Magnetic Characterizations
Authors of publication	Céline Pichon; Pierre Mialane; Anne Dolbecq; Jérôme Marrot; Eric Rivière; Bassem S. Bassil; Ulrich Kortz; Bineta Keita; Louis Nadjo; Francis Sécheresse
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	11120 - 11128
a	13.6466 ± 0.0005 Å
b	22.9583 ± 0.0008 Å
c	23.234 ± 0.0008 Å
α	63.423 ± 0.002°
β	73.476 ± 0.001°
γ	89.82 ± 0.002°
Cell volume	6175.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1001
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1938
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4306609.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306609.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306609.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.	4306609.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306609.cif