Crystallography Open Database

Information card for entry 2021401

2021400 << 2021401 >> 2021402

Preview

Coordinates	2021401.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dodecasodium acetato(arsenotungstato)triaquacarbonato(ditungstato)sodiumdiyttrium dodecahyrate
Formula	C3 As2 Na12 O113 W20 Y2
Calculated formula	C3 As2 Na12 O113 W20 Y2
SMILES	[W]1234(=O)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(O[W]%12%13(O6)([O]67[W]7(O5)(O[W]5%14(O3)(O[W]3%15(O2)(O[W](O8)(=O)(O1)([O]9%10[As]6[O]453)O[W]1(O%15)(=O)(=O)[O]2[Y]34([O]=%12)([O]=%11)([OH2])([OH2])[O]5[Y]68([O]=%14)([OH2])([O]([W]9(O1)(=O)(=O)O[W]1%10%11(=O)O[W]%12%14(O9)(=O)O[W]9%15(=[O]6)(=O)O[W]6%16(=[O]8)(=O)O[W]8%17(=[O]4)(=O)O[W]4(=[O]3)(=O)(O1)[O]1%10[W]3(O4)(O%11)(O[W]4([O]68[As]1[O]9%12[W](O%14)(O%15)(O3)(O4)=O)(O%16)(O%17)=O)=O)=C25)([O]=7)OC(=O)C)=O)=O)(=O)O%13)=O)=O.[Na+].[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Synthesis and characterization of carbonate-encapsulated ytterbium- and yttrium-containing polyoxotungstates
Authors of publication	Kaushik, Reetam; Khan, Imran; Saini, Mukesh Kumar; Hussain, Firasat; Sadakane, Masahiro
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
Pages of publication	1355 - 1361
a	13.3054 ± 0.0004 Å
b	18.0281 ± 0.0006 Å
c	22.4544 ± 0.0005 Å
α	91.09 ± 0.002°
β	92.169 ± 0.002°
γ	108.155 ± 0.003°
Cell volume	5111.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
218928 (current)	2019-09-30	cif/2 Fixing Z values and formulae	2021401.cif
212338	2018-12-04	cif/ hkl/ Adding structures of 2021401, 2021402, 2021403 via cif-deposit CGI script.	2021401.cif