Crystallography Open Database

Information card for entry 4301500

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Coordinates	4301500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H125.4 K1.5 Na0.25 O136.7 P2 Ru9 W18
Calculated formula	C36 H54 K1.5 Na0.25 O136.7 P2 Ru9 W18
SMILES	C1(=[O][Ru]234([OH2])OC(C)=[O][Ru]56(O1)([OH2])[O]=C(O[Ru]([OH2])([O]=C(C)O2)(OC(C)=[O]3)([O]=C(O5)C)[O]46)C)C.[K+].O=[W]1234O[W]567(=O)O[W]89(O[W]%10%11%12(O[W]%13%14%15(=O)O[W]%16%17%18(=O)O[W]%19(O6)(O[W]6%20(O5)(O[W]5%21(O3)(O[W]3%22(O2)(O[W](O8)(O%10)(=O)(O[W]28(O[W]%10%23(O3)(O[W]3%24(O5)([O]5=P([O]%13%16)([O]8%23)[O]8%13[W]%16(O2)(O%15)(O[W]8(O%10)(O3)(O[W]%13(O[W]5(=O)(O6)(O%24)O%17)(O%18)(O%16)=O)=O)=O)=O)=O)(O%14)=O)[O]%22P(=[O]%20%21)([O]%12%19)[O]479)=O)=O)=O)(=O)O%11)=O)(O1)=O.[K+].[Na+].O.O.O.C1(=[O][Ru]234([O]5[Ru]6(OC(=[O][Ru]5([O]=C(O3)C)([OH2])(O1)OC(=[O]6)C)C)(OC(=[O]2)C)([OH2])[O]=C(C)O4)[OH2])C.C1(=[O][Ru]234([OH2])[O]5[Ru]6([OH2])(O1)([O]=C(C)[O]3)OC(=[O][Ru]5([OH2])(OC(=[O]2)C)(OC(=[O]6)C)[O]=C(C)O4)C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Large Cation-Anion Materials Based on Trinuclear Ruthenium(III) Salts of Keggin and Wells-Dawson Anions Having Water-Filled Channels
Authors of publication	Masooma Ibrahim; Michael H. Dickman; Andreas Suchopar; Ulrich Kortz
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	1649 - 1654
a	17.7646 ± 0.0006 Å
b	29.571 ± 0.0012 Å
c	29.7274 ± 0.001 Å
α	90°
β	91.748 ± 0.002°
γ	90°
Cell volume	15609 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4301500.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301500.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301500.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.	4301500.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301500.cif