Crystallography Open Database

Information card for entry 4311181

Preview

Coordinates	4311181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cs5 H59 K Na6 O92.5 Pd3 Sb2 W18
Calculated formula	Cs5 K Na3 O95.5 Pd3 Sb2 W18
SMILES	[W]1234(O[W]567(O[W]89%10([O]%117[W]7(O5)(O9)(O[W]59%12(O[W]%13(O6)(O3)(O[W]36([O]5%13[Sb]%11[O]2[W]2(O1)(O8)(O[W](O4)(O3)(=O)=[O][Pd]1([O]=2)[O]=[W]234(O[W]58%11(O[W]%13%14([O]%158[W]8(O5)(O%14)(O[W]5%14(O2)([O]24[Sb]%15[O]4%15[W]%16%17(O[W]2(O3)(O5)(=O)=[O]1)(O[W]4(O%13)(=O)(O[W]%15(O8)(O%16)(O%14)=O)=[O][Pd]([O]=6)([O]=%12)[O]=%17)=O)=O)=O)(=O)=[O][Pd]([O]=%10)([O]=7)[O]=%11)=O)=O)=O)(O9)=O)=O)=O)=O)=O)=O)=O.[Cs+].[Cs+].[Cs+].[K+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Cs+].[Cs+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	First Structurally Characterized Palladium(II)-Substituted Polyoxoanion: [Cs~2~Na(H~2~O)~10~Pd~3~(α-Sb^III^W~9~O~33~)~2~]^9-^
Authors of publication	Li-Hua Bi; Markus Reicke; Ulrich Kortz; Bineta Keita; Louis Nadjo; Ronald J. Clark
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3915 - 3920
a	13.3963 ± 0.0013 Å
b	19.597 ± 0.0019 Å
c	18.1723 ± 0.0017 Å
α	90°
β	100.416 ± 0.002°
γ	90°
Cell volume	4692.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1224
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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.	4311181.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311181.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311181.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.	4311181.cif
2673	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311181 via cif-deposit CGI script.	4311181.cif