Crystallography Open Database

Information card for entry 4312016

4312015 << 4312016 >> 4312017

Preview

Coordinates	4312016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Fe6 H60.8 K2 Na6 O101.4 Si2 W18
Calculated formula	Fe6 K2 Na6 O101.4 Si2 W18
SMILES	[Fe]12345[O]=[W]678(=O)O[W]9%10%11(=O)O[W]%12%13%14(=O)O[W]%15%16(=O)(O9)O[W]9%17%18(=O)O[W]%19%20(=O)(O%13)O[W](=O)(O%12)(O6)([O]1[Fe]16%12[O]=[W]%13%21%22(=O)O[W]%23%24%25(=O)O[W]%26%27%28(=O)O[W]%29%30(=O)(O%23)O[W]%23%31%32(=O)O[W]%33%34(=O)(O%27)O[W](=O)(O%26)(O%13)(=[O]5)[O]%12%22[Si]5([O]%25%28%30)[O]%32%34[Fe]([O]=%33)([O]=%31)(O6)(O[Fe]6%12([O]=[W]%13(=O)(O%29)(O%23)O[W](=O)(O%24)(O%21)(=[O]6)[O]5%12%13)(O1)[OH2])[OH2])[O]48[Si]1([O]%11%14%16)[O]%18%20[Fe]([O]=%19)([O]=%17)(O3)(O[Fe]34([O]=[W]5(=O)(O%15)(O9)O[W](=O)(O%10)(O7)(=[O]3)[O]145)(O2)[OH2])[OH2].[K+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.[K+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Multi-Iron Silicotungstates: Synthesis, Characterization, and Stability Studies of Polyoxometalate Dimers
Authors of publication	Travis M. Anderson; Wade A. Neiwert; Kenneth I. Hardcastle; Craig L. Hill
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7353 - 7358
a	36.903 ± 0.002 Å
b	13.9868 ± 0.0009 Å
c	21.7839 ± 0.0013 Å
α	90°
β	122.709 ± 0.001°
γ	90°
Cell volume	9460.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4312016.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312016.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312016.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.	4312016.cif
3518	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312016 via cif-deposit CGI script.	4312016.cif