Crystallography Open Database

Information card for entry 4344090

Preview

Coordinates	4344090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H6 Cs3 Na7 O97.7 Si2 U4 W18
Calculated formula	C4 H6 Cs3 Na7 O97.7 Si2 U4 W18
SMILES	[U]1234567[O]89[W]%10%11(O[W]%12%13%14([O]%15%16[W]%17%18(O[W]%19%20%21([O]%22%23[Si]8%16[O]8[W]%16(=O)(O%12)(O[W]8(=O)(O%19)(O%18)=[O][U]8%12%18%19([O]=%16)(OC(=[O]8)C)[O]3[U]38%16%24%23([O]%23[W]%25%22(O%20)([O]%20[W]9(O%10)(O[W]%15(O%13)(=O)(O%17)O%25)(=O)[O]1[U]19%23%20([O]=[W]%10%13%15([O]%17[W]%20(=O)(O[W]%22%23%25([O]%26%27[W]%28(O[W]%29([O]%304[Si]%17%27[O]43[W](O%22)(=O)(O[W]34([O]%12[W]%30(O%29)(=O)(O[W]%26(O%23)(=O)(O3)O%28)[O]5%18)(=O)[O]%198)(O%20)=[O]%16)(O%10)(=O)=[O]6)(=O)(O%25)O%15)=O)(O%13)=[O]1)=O)([O]=C(O9)C)[O]7%24)=O)[O]=%21)O%11)=O)(=O)O%14)=O)(=O)=[O]2.[Cs+].[Na+].O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.[Cs+].[Na+].[Cs+].[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.[Na+]
Title of publication	Stabilization of Tetravalent 4f (Ce), 5d (Hf), or 5f (Th, U) Clusters by the [α-SiW9O34](10-) Polyoxometalate.
Authors of publication	Duval, Sylvain; Béghin, Sébastien; Falaise, Clément; Trivelli, Xavier; Rabu, Pierre; Loiseau, Thierry
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	17
Pages of publication	8271 - 8280
a	25.8519 ± 0.0012 Å
b	19.0881 ± 0.0009 Å
c	18.1113 ± 0.0009 Å
α	90°
β	100.472 ± 0.003°
γ	90°
Cell volume	8788.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0697
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4344090.cif
160516	2015-10-06	cif/ Updating files of 4344089, 4344090 Original log message: Adding full bibliography for 4344089--4344090.cif.	4344090.cif
153625	2015-08-25	cif/ Adding structures of 4344090 via cif-deposit CGI script.	4344090.cif