Crystallography Open Database

Information card for entry 4333799

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Structure parameters

Formula	H14 N4 O20 Sc2
Calculated formula	H14 N4 O20 Sc2
SMILES	N1(=[O][Sc]2([OH2])([OH2])([OH2])([OH][Sc]3([OH]2)(ON(=[O]3)=O)([OH2])([OH2])[OH2])O1)=O.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	[Sc2(μ-OH)2(H2O)6(NO3)2](NO3)2: Aqueous Synthesis and Characterization
Authors of publication	Wei Wang; I-Ya Chang; Lev Zakharov; Paul Ha-Yeon Cheong; Douglas A. Keszler
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1807 - 1811
a	7.5157 ± 0.0014 Å
b	7.6821 ± 0.0014 Å
c	8.2543 ± 0.0015 Å
α	70.799 ± 0.003°
β	89.325 ± 0.003°
γ	64.82 ± 0.003°
Cell volume	402.69 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333799.cif
179440	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/37.	4333799.cif
99606	2014-02-03	cif/ Adding structures of 4333799 via cif-deposit CGI script.	4333799.cif