Crystallography Open Database

Information card for entry 7239599

Preview

Coordinates	7239599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H3 As3 Ce6 Na15 O156 W27
Calculated formula	C3 H3 As3 Ce6 Na15 O156 W27
SMILES	[W]1234(O[W]567(O[W]89%10(O[W]%11%12%13(O[W](O8)(O2)(O[W]28(O1)(O[W]1%14(=[O][Ce]%15%16%17%18%19([O]%20[Ce]%21%22%23%24([O]%25[Ce]%26%27%28%29%20([OH]%21)(OC=O)[O]%20%17[Ce]%17%21%30%31%32([O]%15[Ce]%15%33%34%35%36([O]%23[Ce]%23%37%25([OH]%22)([OH]%26)([O]%29%17)(OC=O)[O]%21%15=[As]%15%17[O]%21%22[W]%25%26(O[W]%29%38%22(O[W]%21(O[W]%21%22(O[W]%39%40(O[W](=[O]%23)(O[W]%23%41(O[W]%42(O[W](O%23)(=O)([O]%17%41%42)(O%26)=[O]%32)(=O)(O%38)O%40)(=[O]%37)=O)(O%21)([O]%15%22%39)=O)(O%29)=O)(=[O]%34)=O)(O%25)(=[O]%35)=O)=O)(=[O]%30)=O)[O]=[W]%15(O1)(O%12)(O[W](O6)([O]79=[As]([O]%18%24%33)(O32)[O]%13%14%15)(=[O]%36)(=O)O%10)=O)[O]=[W]123(O[W]67(O[W]9%10%12(O[W]%13%14(O[W]%15(=[O]%27)(O1)(=O)[O]2%13[As]1%20=[O]2[W]%13(O[W](=[O]%16)(=O)(O%10)([O]6%121)O7)(O[W]2(=[O]%28)(O[W](O9)(O%13)(=O)O%14)(=O)O%15)(=O)=[O]%19)(=O)O3)=O)(=[O]%31)=O)=O)(OC=O)([O]=5)[O]=4)[O]=8)(O%11)=O)=O)=O)=O)=O)=O)=O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O.O.O.O.O.[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O.[Na+].[Na+].O.O
Title of publication	Influence of pH on CeIV-[AsIIIW9O33]9− association for the formation of hexanuclear cerium(iv) oxo-hydroxo-clusters stabilized by trivacant polyanions
Authors of publication	Dufaye, Maxime; Duval, Sylvain; Stoclet, Gregory; Loiseau, Thierry
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	2
Pages of publication	371 - 380
a	18.4264 ± 0.0012 Å
b	19.3634 ± 0.0012 Å
c	26.7239 ± 0.0015 Å
α	105.118 ± 0.003°
β	98.139 ± 0.003°
γ	112.226 ± 0.002°
Cell volume	8207.4 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
257464 (current)	2020-10-06	cif/ Updating files of 7239596, 7239597, 7239598, 7239599 Original log message: Adding full bibliography for 7239596--7239599.cif.	7239599.cif
247676	2020-02-04	cif/ Updating files of 7239596, 7239597, 7239598, 7239599 Original log message: Adding full bibliography for 7239596--7239599.cif.	7239599.cif
244793	2019-11-29	cif/ Adding structures of 7239596, 7239597, 7239598, 7239599 via cif-deposit CGI script.	7239599.cif