Crystallography Open Database

Information card for entry 2021261

2021260 << 2021261 >> 2021262

Preview

Coordinates	2021261.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Sodium tris[triaqua(μ-1,10-phenanthroline-2,9-dicarboxylato)dysprosium(III)] silicododecatungstate dodecahydrate
Formula	C42 H18 Dy3 N6 Na O73.5 Si W12
Calculated formula	C42 H18 Dy3 N6 Na O73.5 Si W12
SMILES	C12[O]([Na]34([OH2])([OH2])[OH2])[Dy]5678([OH2])([OH2])[n]9c(ccc%10c9c9c(cc%10)ccc([n]69)C(=O)O5)C(=[O]8)[O]3[Dy]3568([OH2])([OH2])[n]9c(ccc%10c9c9c(cc%10)ccc([n]39)C(=O)O6)C(=[O]8)[O]4[Dy]34([n]6c1ccc1c6c6c(cc1)ccc([n]36)C(=O)O4)([O]=2)([OH2])([OH2])[O]=[W]1234O[W]689(=O)O[W]%10%11%12(=O)O[W]%13%14%15(=O)[O]%16%10[Si]%10%17[O]16[W](O8)(=O)(O%15)(O2)O[W]12(O%13)(=O)O[W]68%13(=O)O[W]%15%18(O[W]%16(=O)(O%11)(O%14)O6)(=O)O[W]6(O9)(=O)(O%12)[O]%10%15[W](O%18)(O6)(=[O]5)(O4)O[W](O3)(O1)([O]28%17)(O%13)=[O]7.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW~12~O~40~]^4{-^}: a synthetic, structural and computational investigation
Authors of publication	Derakhshanrad, Shadi; Mirzaei, Masoud; Najafi, Atefeh; Ritchie, Chris; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T.
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	20.3334 ± 0.0003 Å
b	20.3334 ± 0.0003 Å
c	18.7836 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	6725.58 ± 0.18 Å³
Cell temperature	130 ± 0.1 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	8
Space group number	146
Hermann-Mauguin space group symbol	R 3
Hall space group symbol	R 3
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211522 (current)	2018-10-18	cif/ hkl/ Adding structures of 2021261, 2021262 via cif-deposit CGI script.	2021261.cif