Crystallography Open Database

Information card for entry 1568589

Preview

Coordinates	1568589.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Nickel(II) chloride hexahydrate
Formula	Cl2 H12 Ni O6
Calculated formula	Cl2 H12 Ni O6
SMILES	Cl[Ni]([OH2])(Cl)([OH2])([OH2])[OH2].O.O
Title of publication	Crystal Structures of CuCl2·2H2O (Eriochalcite) and NiCl2∙6H2O (Nickelbischofite) at Low Temperature: Full Refinement of Hydrogen Atoms Using Non-Spherical Atomic Scattering Factors
Authors of publication	Boeré, René T.
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	2
Pages of publication	293
a	6.5628 ± 0.0004 Å
b	7.033 ± 0.0004 Å
c	8.7326 ± 0.0006 Å
α	90°
β	96.723 ± 0.006°
γ	90°
Cell volume	400.29 ± 0.04 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for all reflections included in the refinement	0.9955
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281627 (current)	2023-03-05	cif/ Adding structures of 1568587, 1568588, 1568589, 1568590 via cif-deposit CGI script.	1568589.cif