Crystallography Open Database

Information card for entry 4504072

Preview

Coordinates	4504072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl4 H74 Na6 Ni6 O98 W18
Calculated formula	Cl4 Na6 Ni6 O98 W18
SMILES	O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(O[W]%12%13(=O)(O8)O[W]8%14(=O)(O5)[O]5[Ni]%15%16%17([OH2])[O]%12[Ni]%12%18%19([O]=%11)[O]%11[W]%20%21%22([OH2])[O]=[W]%23%24%25(=O)O[W]%26%27%28(=O)O[W]%29%30(=O)(O%23)O[W]%23%31%32(=O)O[W]%33(=O)(O%27)(O[W]%27(=O)(O%26)(O[W](=O)(O%24)(O%21)(=[O]%12)[O]%22%25[Ni]%12([O]%28%33%27)[O]%30%32[W](=O)(O%29)(O%23)(O%20)[O]%20[Ni]%215([O]=%31)([O]=[W]5(O6)([O]78[Ni]6([O]91%13)[O]14[W]4(=O)(O2)(O[W]1(=O)(O3)(O%10)=[O][Ni]%11%20([OH2])([O]=4)[O]%18%216)O5)(=O)O%14)[O]%17%19%12)=[O]%15)=[O]%16)=O.[Cl-].[Cl-].[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-].[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O
Title of publication	A Novel Polyoxotungstate [Ni4(H2O)2(α-NiW9O34)2]16-Based on an Old Structure with a New Component
Authors of publication	Wang, Jingping; Ma, Pengtao; Shen, Yue; Niu, Jingyang
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	4
Pages of publication	603
a	12.8865 ± 0.0015 Å
b	16.3849 ± 0.0019 Å
c	21.553 ± 0.003 Å
α	90°
β	104.326 ± 0.002°
γ	90°
Cell volume	4409.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0717
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	4504072.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504072.cif
44905	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504072 via cif-deposit CGI script.	4504072.cif