Crystallography Open Database

Information card for entry 2105199

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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 O13.0008
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	12.1311 ± 0.0002 Å
b	12.3391 ± 0.0002 Å
c	8.1432 ± 0.0001 Å
α	90°
β	105.506 ± 0.001°
γ	90°
Cell volume	1174.56 ± 0.03 Å³
Cell temperature	243 ± 1 K
Ambient diffraction temperature	243 ± 1 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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