Crystallography Open Database

Information card for entry 2105179

Preview

Coordinates	2105179.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	acetonitrilediaqual-κ^1^O-nitrato-κ^2^O-nitratonickel(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	[Ni(MeCN)(H~2~O)~2~(NO~3~)~2~]·(15-crown-5)·MeCN: detailed study of a four-phase sequence that includes an intermediate modulated phase
Authors of publication	Siegler, Maxime A.; Parkin, Sean; Brock, Carolyn Pratt
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	389 - 400
a	12.1585 ± 0.0001 Å
b	12.1793 ± 0.0001 Å
c	16.0832 ± 0.0001 Å
α	90.008 ± 0.001°
β	105.457 ± 0.001°
γ	89.99 ± 0.001°
Cell volume	2295.49 ± 0.03 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0876
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.492
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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