Crystallography Open Database

Information card for entry 4331817

Preview

Coordinates	4331817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H42 K Na3 Nd2 O82 P2 W17
Calculated formula	K Na3 Nd2 O82 P2 W17
SMILES	[K+].O.O.O.O1[W]234(O[W]567(=O)[O]8=P9%10[O]%11[W]%12%13%14(=O)O[W]%15%16%17(O[W]%18%19%20(O[W]%21%221(O[W]1%23(O[W]%24%25(O[W]%268(O[W]8%27%28(O[W]%11(O%26)(=O)(O[W]([O]%16P(=[O]%11[W]%16(O[W]%26%29%30([O]9[W](O[W](=O)(O%13)(=[O][Nd]([O]=5)([O]=8)([O]=%26)([OH2])([OH2])([OH2])[O]=[W]589%13O[W]%26%31%32(=O)O[W]%33%34%35(=O)O[W]%36%37(=O)(O[W]%38%39%40(O[W]%41%42%43(O[W]%44%45%46(O[W]%47%48%49(O[W]%50%51(=O)([O]%52=P%53([O]%36[W]%36%54(O[W](O[W]%52(O[W]%52%55(O[W]%56(O%44)([O]%42%46P(=[O]%42[W](O[W]%42(O%26)(O%38)(O%41)=O)(O5)(=O)(O%45)O%49)([O]%48%52)[O]%39[W](O%54)(O%40)(O%56)(O%55)=O)(O%43)=O)(O%47)=O)(O%36)(O%51)=O)(=[O][Nd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])(=[O][Nd]([OH2])([O]=%30)([O]=%50)([O]=%33)([O]=9)([OH2])[OH2])(O%34)[O]%35%53)(=O)O%37)[O]8%32)O%13)=O)=O)=O)=O)O%31)(O%27)[O]%10%28)(O[W]%11(O%15)(O%18)(O%16)=O)(O%12)(=O)O%29)O7)(O%21)(O4)=O)([O]3%24)[O]%19%221)(O%17)(O%23)(O%25)=O)O%14)=[O][Nd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])(O6)=O)(O2)=O)(O%20)=O)=O)=O)=O)=O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.[K+].O.O.O.[Na+].O.[Na+].[Na+].O.O.O
Title of publication	New Polyoxometalate Compounds Built up of Lacunary Wells‒Dawson Anions and Trivalent Lanthanide Cations
Authors of publication	Lu, Ying; Xu, Yan; Li, Yangguang; Wang, Enbo; Xu, Xinxin; Ma, Ying
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	2055 - 2060
a	17.3456 ± 0.0015 Å
b	23.918 ± 0.002 Å
c	19.3417 ± 0.0017 Å
α	90°
β	100.419 ± 0.002°
γ	90°
Cell volume	7892 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0916
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
201221 (current)	2017-09-25	cif/ Replacing deprecated data names from the COD dictionary with their newer counterparts in entries 1542435, 2101499, 3000048, 4331817, 5900038.	4331817.cif
178225	2016-03-16	cif/ (antanas@echidna.ibt.lt) Adding full bibliography and additional information from the original publication for entries 4331817, 1101171, 1101172, 1101173, 1101174.	4331817.cif
97922	2014-01-29	cif/ Adding structures of 4331817 via cif-deposit CGI script.	4331817.cif