Crystallography Open Database

Information card for entry 4308496

Preview

Coordinates	4308496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ce2 Cs8 H60 O108 Si2 W22
Calculated formula	Ce2 Cs8 O108 Si2 W22
SMILES	[O]=[W]1234=[O][Ce]567([OH2])([OH2])([O]=[W]89%10%11=[O][Ce]%12%13([O]=[W]%14%15%16(=[O]7)O[W]7%17(=O)(=[O]6)O[W]6%18%19(=O)O[W]%20(=O)(O1)(=[O]5)O[W]15(=O)(O[W]%21%22(=O)(O2)O[W]2(=O)(O3)(O%14)O[W]3%14(=O)(O%15)O[W]%15(=O)(O%21)(O1)O[W](=O)(O%18)(O7)(O3)[O]%17%19[Si]([O]4%20)([O]5%22%15)[O]%162%14)O6)([O]=[W]123(=O)O[W]45(=O)(=[O]%12)O[W]67%12(=O)O[W]%14%15(=O)(O1)O[W]1%16(=O)(O2)O[W]2(=O)(=[O]%13)(O8)O[W]8%13(=O)(O1)O[W]1(=O)(O7)(O%14)O[W]7(=O)(O%10)(O[W](=O)(O4)(O9)(O6)[O]%117[Si]([O]35)([O]%12%151)[O]%162%13)O8)([OH2])([OH2])[OH2])[OH2].[Cs+].O.[Cs+].O.[Cs+].O.O.O.O.O.O.O.O.O.[Cs+].O.[Cs+].O.[Cs+].O.[Cs+].O.O.[Cs+].O.O.O.O.O.O
Title of publication	Aerobic Oxidation of Formaldehyde Mediated by a Ce-Containing Polyoxometalate under Mild Conditions
Authors of publication	Oxana A. Kholdeeva; Maria N. Timofeeva; Gennadii M. Maksimov; Raisa I. Maksimovskaya; Wade A. Neiwert; Craig L. Hill
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	666 - 672
a	12.9455 ± 0.0015 Å
b	13.2257 ± 0.0016 Å
c	14.5288 ± 0.0017 Å
α	81.408 ± 0.002°
β	85.618 ± 0.002°
γ	80.726 ± 0.002°
Cell volume	2424 ± 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	0.0757
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4308496.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308496.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308496.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.	4308496.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).	4308496.cif