Crystallography Open Database

Information card for entry 4308563

Preview

Coordinates	4308563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cs4 Fe6 Ge2 H69 Na7 O107 W18
Calculated formula	Cs4 Fe6 Ge2 Na O107 W18
SMILES	[W]1234([O]56[W]78(O1)(O[W]19%10([O]%11%12[W]%13(O2)(O1)(O[W]12([O]%14%15[Ge]5%11[O]5%11[W]%16(O7)(O9)(O[W]79%11(O[W]6(O8)(O3)(O[W]%14(O1)(O7)(=[O][Fe]13%15(O[Fe]6%12(O[Fe]5(O[Fe]578%11[O]%12%14[W]%15%17(O[W]%18%19%20([O]%21%22[W]%23%24(O%18)(O[W]%18%25%26([O]%27%28[W](O%19)(O%18)(O%15)(=[O][Fe]%28(O[Fe]%15%18([O]%19([Ge]%12%21%27)[W](O%25)(O%24)(O[W]%12%19(O[W]%22(O%20)(O%23)(O[W]%14(O%17)(O%12)(=[O]%11)=O)=O)(=[O]%18)=O)(=[O]%15)=O)(O3)O8)(O6)(O5)[O]=%26)=O)=O)=O)=O)(=[O]7)=O)(O%16)(O1)O9)([O]=%13)[O]=%10)O2)=O)=O)=O)=O)(O4)=O)=O)=O)=O)=O.[Cs+].[Cs+].[Cs+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Cs+].O.O.O.O.O.O.O.O.O.O.O
Title of publication	Structure, Electrochemistry, and Magnetism of the Iron(III)-Substituted Keggin Dimer, [Fe6(OH)3(A-α-GeW9O34(OH)3)2]11-
Authors of publication	Li-Hua Bi; Ulrich Kortz; Saritha Nellutla; Ashley C. Stowe; Johan van Tol; Naresh S. Dalal; Bineta Keita; Louis Nadjo
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	896 - 903
a	36.981 ± 0.004 Å
b	16.5759 ± 0.0015 Å
c	16.0678 ± 0.0015 Å
α	90°
β	95.311 ± 0.003°
γ	90°
Cell volume	9807.2 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
179123 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/85.	4308563.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308563.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308563.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.	4308563.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308563.cif