Crystallography Open Database

Information card for entry 7003604

Preview

Coordinates	7003604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H114 As3 Ce3 Fe3 K4.5 N8 Na8.5 O156 W30
Calculated formula	C14 H30 As3 Ce3 Fe3 K4.5 N8 Na8.5 O137.9 W30
SMILES	[W]1234([O]5[Ce]6789([O]%10[W]%11%12(=[O][Ce]%13%14%15%16([O]%17[W]%18%19%20(O[W]%21%22%23(=[O][Fe]5%10([O]3%12[As]35[O]%10%22[W]%12%22(=O)(O%21)O[W](O%18)(O[W]%18%21(O[W]%24(O%11)([O]5%18[W](O2)(=O)(O%24)(O%21)O[W]%10(O%23)(O4)(O%12)=O)(=O)=[O]%15)(=O)O%22)([O]%19=3)(=O)=[O]%16)([O]=%20)[O]7[W]234(=O)O[W]57(=O)(O[W]%10%11%12(O[W]%15%16(O[W]%18%19%20(=O)O[W]%21(=[O][Fe]%22%23%24([O]%25[W]%26%27(=O)(O%18)O[W]%18(O[W]%28([O]%10([W](O%28)(=O)(O%20)(O%12)O%27)[As]([O]%15%19%21)([O]%24%26%18)=[O]47)(=O)(=[O]8)O%11)(=O)([O]%23[Ce]478%25([O]=[W]%10%11%12(O[W]%15%18%19(=O)[O]%20%21[W]%23(=[O]7)(O[W]7%20(=O)(O[W]%20%24%25(O[W]%26%27([O]%28%29[W]%30(=[O][Fe]%31%32%17([O]%20([W](=O)(O%24)([O]%13%32)(=[O]8)O%23)[As]%21%29=[O]%10[W](=[O]%31)([O]%224)(O%11)(O%30)=O)[O]%14%25)(=O)(O[W]%28(O%15)(O%26)(=O)O%12)O%27)(O7)=O)=O)O%18)(=O)O%19)=O)([OH2])[OH2])=[O]9)[O]=3)(O2)(O%16)=O)(=O)O5)=O)=[O]6)=O)=O)([OH2])[OH2])(O1)=O)([OH2])[OH2])=O.[K+].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[N+]12(CN3CN(C2)CN(C1)C3)C.[N+]12(CN3CN(C2)CN(C1)C3)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A new polyoxometalate-based 3d‒4f heterometallic aggregate: a model for the design and synthesis of new heterometallic clusters
Authors of publication	Chen, Weilin; Li, Yangguang; Wang, Yonghui; Wang, Enbo; Zhang, Zhiming
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	7
Pages of publication	865 - 867
a	19.9015 ± 0.0015 Å
b	20.183 ± 0.0015 Å
c	22.7851 ± 0.0017 Å
α	95.777 ± 0.001°
β	111.602 ± 0.001°
γ	107.685 ± 0.001°
Cell volume	7870.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7003604.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003604.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003604.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.	7003604.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003604.cif