Crystallography Open Database

Information card for entry 2105005

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Structure parameters

Chemical name	hexaquanickel(II) nitrate (15-crown-5) dihydrate
Formula	C10 H36 N2 Ni O19
Calculated formula	C10 H36 N2 Ni O19
SMILES	C1COCCOCCOCCOCCO1.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O
Title of publication	[Ni(H~2~O)~6~](NO~3~)~2~·(15-crown-5)·2H~2~O: three phase transitions and an intermediate modulated phase stable over a range of <i>ca</i> 40K
Authors of publication	Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	486 - 498
a	12.041 ± 0.002 Å
b	12.673 ± 0.002 Å
c	16.022 ± 0.002 Å
α	90°
β	101.44 ± 0.02°
γ	90°
Cell volume	2396.3 ± 0.6 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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