Crystallography Open Database

Information card for entry 1568587

Preview

Coordinates	1568587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl2 Cu H4 O2
Calculated formula	Cl2 Cu H4 O2
SMILES	[OH2][Cu](Cl)([OH2])Cl
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	8.0553 ± 0.0003 Å
b	3.7295 ± 0.0002 Å
c	7.3674 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	221.333 ± 0.017 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	53
Hermann-Mauguin space group symbol	P m n a
Hall space group symbol	-P 2ac 2
Residual factor for all reflections	0.0134
Residual factor for significantly intense reflections	0.012
Weighted residual factors for significantly intense reflections	0.0257
Weighted residual factors for all reflections included in the refinement	0.0264
Goodness-of-fit parameter for all reflections included in the refinement	1.0159
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.	1568587.cif