Crystallography Open Database

Information card for entry 4301477

Preview

Coordinates	4301477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H108 Na4 O127 W22 Yb2
Calculated formula	Na4 O119.5 W22 Yb2
SMILES	[W]12345O[W]678(O[W]9%10%11(O[W](O2)(O7)(=O)([O]48%11)O[W]2478O[W]%11%12(O[W]%13%14%15(O[W]%16%17(O2)(=O)[O]%13[W]2%13%18%19O[W]%20%21%22(O[W]%23(O2)(O[W]2(O%20)(O[W]%20%24(O[W]%25%26(O[W](O2)(O%20)(O[W]2(O%21)(O[W](O%25)(=O)([O]%182)(O%17)=[O][Yb]([O]=7)([O]=%19)([OH2])([OH2])([OH2])([OH2])[OH2])(=O)=O)(=O)[O]%24%26)(=O)O%16)(=O)O%15)(=O)[O]%13%22%23)(=O)O%14)=O)=[O][Yb]([O]=1)([OH2])([OH2])([OH2])([OH2])([OH2])[O]=[W]12(O[W]7%13(O[W]%14(O9)(O[W](O%10)(O7)(O[W](O6)(=O)(=O)(O1)[O]52)(=O)[O]%13%14)(=O)O8)(=O)O%11)(=O)O%12)(=O)[O]34)=O)=O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O
Title of publication	22-Isopolytungstate Fragment [H2W22O74]14-Coordinated to Lanthanide Ions
Authors of publication	Amal H. Ismail; Michael H. Dickman; Ulrich Kortz
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	1559 - 1565
a	12.5045 ± 0.0006 Å
b	12.659 ± 0.0007 Å
c	18.363 ± 0.0011 Å
α	98.284 ± 0.004°
β	95.477 ± 0.003°
γ	93.339 ± 0.003°
Cell volume	2855.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179052 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/14.	4301477.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301477.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301477.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.	4301477.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301477.cif