Crystallography Open Database

Information card for entry 7022850

Preview

Coordinates	7022850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H87 N8 Na2 Ni5 O87.5 Si2 W18
Calculated formula	C14 H49 N8 Na2 Ni5 O87.5 Si2 W18
SMILES	[W]1234(O[W]567(O[W]89%10(O[W]%11%12(O[W]%13%14%15(O[W]%16%17%18(O[W]%19(O[W]%20%21(O[W]%22%23%24([O]%25%26[W]%27%28(=[O][Ni]%29%30%26([O]%26[Ni]%31%32%33([O]%34[Ni]%35%26([O]%26[Ni]%36%34([O]%348[W]8(O9)(O[W]9%37([O]%17([Si]%34([O]%12%14[W](O%11)(=O)(O%37)(O%15)O8)[O]7%19)[Ni]%26([O]=%16)([O]=9)([O]%29C(=[O]%35)C)[OH]%30)(=O)O%18)(=O)=[O]%36)([O]=%10)[OH]%33)([OH2])[OH2])[O]78[W]9(=O)(O%27)(O[W]7(=[O]%31)(O1)(O[W]17(O2)([O]2([W](O%20)(O%22)(O[W]2(O1)(O9)(=O)O%28)(O7)=O)[Si]%258[O]3%21)=O)=O)=[O]%32)[O]=%24)(=O)O%23)=O)(O4)=O)(O%13)(O5)=O)=O)=O)(=O)O6)=O)=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[NH3+]CCC[NH3+]
Title of publication	Syntheses, structures and magnetic properties of two unprecedented hybrid compounds constructed from open Wells-Dawson anions and high-nuclear transition metal clusters.
Authors of publication	Guo, Jiuyu; Zhang, Deng; Chen, Lei; Song, You; Zhu, Dunru; Xu, Yan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	23
Pages of publication	8454 - 8459
a	13.2098 ± 0.0018 Å
b	18.524 ± 0.003 Å
c	35.75 ± 0.005 Å
α	90°
β	95.906 ± 0.002°
γ	90°
Cell volume	8702 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0967
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	Yes
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.	7022850.cif
90361	2013-11-17	cif/ Adding structures of 7022850, 7022851 via cif-deposit CGI script.	7022850.cif