Crystallography Open Database

Information card for entry 2104239

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Structure parameters

Common name	acetonitrilediaquadinitratonickel(II) (15-crown-5) acetonitrile solvate
Formula	C14 H30 N4 Ni O13
Calculated formula	C14 H30 N4 Ni O13
SMILES	C1COCCOCCOCCOCCO1.[Ni]1([OH2])([OH2])(ON(=O)=O)(ON(=[O]1)=O)[N]#CC.CC#N
Title of publication	The elusive [Ni(H~2~O)~2~(15-crown-5)]^2+^ cation and related co-crystals of nickel(II) hydrates and 15-crown-5
Authors of publication	Siegler, Maxime A.; Parkin, Sean; Selegue, John P.; Brock, Carolyn Pratt
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	6
Pages of publication	725 - 737
a	12.144 ± 0.001 Å
b	12.137 ± 0.001 Å
c	16.039 ± 0.001 Å
α	90.12 ± 0.01°
β	105.47 ± 0.01°
γ	90.04 ± 0.01°
Cell volume	2278.4 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0805
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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