Crystallography Open Database

Information card for entry 4118534

Preview

Coordinates	4118534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H188 K2 Na2 Nb32 O176
Calculated formula	K2 Na2 Nb32 O116
SMILES	[K]12([O]3[Nb]4567[O]8[Nb]9%10%11(=O)O[Nb]%12%13(O[Nb]%14%15(O9)(O[Nb]9%16%17([O]%10[Nb]%108([O]49)(O[Nb]4(O7)(=O)(O1)O[Nb]178(=O)[O]9[Nb]%18%19%20(=O)[O]1[Nb]1%21%22([O]7[Nb]7%239(O4)[O]49%201[Nb]1(O%19)(O[Nb]9(O%18)(O7)(=O)O[Nb]4(O%22)([O]2%23)(O1)=O)(=O)O%21)O[Nb]1(O[Nb]247([O]9[Nb]%18%19%20(=O)O[Nb]%21%22%23(O[Nb]%24%25(O%18)(O[Nb]%18%269([O]4[Nb]49([O]2%19)(O%21)[O]%20%22%24%18[Nb](O%25)(O%23)(O%26)([O]9[K]2(O[Nb]9(O4)(O7)(=O)O[Nb]47%18(O[Nb](O%10)(O%17)(=O)([OH2])O[Nb]%10%17%19%20[O]7[Nb]7%21%22(=O)[O]4[Nb]4%23(O9)([O]%18%10)[O]9%10%17%22[Nb]%17(O%21)(O[Nb]%10(O7)(O4)(=O)O[Nb]9(O%20)([O]2%23)(O%17)=O)(=O)O%19)=O)([OH2])([OH2])([OH2])[OH2])=O)O1)=O)=O)=O)(=O)([OH2])O8)=O)[O]6%11%12%14[Nb]3(O%15)(O%13)(O%16)=O)=O)(O5)=O)([OH2])([OH2])([OH2])[OH2].[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	Self-Assembly and Photocatalytic Properties of Polyoxoniobates: {Nb24O72}, {Nb32O96}, and {K12Nb96O288} Clusters
Authors of publication	Peng Huang; Chao Qin; Zhong-Min Su; Yan Xing; Xin-Long Wang; Kui-Zhan Shao; Ya-Qian Lan; En-Bo Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	14004 - 14010
a	12.844 ± 0.005 Å
b	17.578 ± 0.005 Å
c	19.973 ± 0.005 Å
α	84.513 ± 0.005°
β	73.271 ± 0.005°
γ	81.818 ± 0.005°
Cell volume	4267 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.891
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
178956 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118534.cif
76074	2013-03-15	cif/ Adding structures of 4118534 via cif-deposit CGI script.	4118534.cif