Crystallography Open Database

Information card for entry 2005245

2005244 << 2005245 >> 2005246

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Coordinates	2005245.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[di(2-aminoethyl)amine]nickel(II) chloride monohydrate
Formula	C8 H28 Cl2 N6 Ni O
Calculated formula	C8 H28 Cl2 N6 Ni O
SMILES	[Ni]1234([NH2]CC[NH]1CC[NH2]2)[NH2]CC[NH]3CC[NH2]4.[Cl-].[Cl-].O
Title of publication	Bis[di(2-aminoethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II) Chloride Monohydrate, a Redetermination
Authors of publication	Hynes, R. C.; Willis, C. J.; Vittal, J. J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	8
Pages of publication	1879 - 1881
a	13.511 ± 0.001 Å
b	8.72 ± 0.001 Å
c	13.972 ± 0.002 Å
α	90°
β	102.177 ± 0.009°
γ	90°
Cell volume	1609.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0488
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.0833
Weighted residual factors for significantly intense reflections	0.077
Goodness-of-fit parameter for all reflections	1.034
Goodness-of-fit parameter for significantly intense reflections	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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