Crystallography Open Database

Information card for entry 1558550

Preview

Coordinates	1558550.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Diammonium Hexaaquacopper Disulfate (ND4)2Cu(SO4)2.6D2O
Formula	Cu D20 N2 O14 S2
Calculated formula	Cu D20 N2 O14 S2
SMILES	[Cu]([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])([O]([2H])[2H])[O]([2H])[2H].O=S(=O)([O-])[O-].[N+]([2H])([2H])([2H])[2H].[O-]S(=O)(=O)[O-].[N+]([2H])([2H])([2H])[2H]
Title of publication	Single-Crystal Neutron Diffraction Study of Diammonium Hexaaquacopper Disulfate at 15 and 293 K. Investigation of Anharmonic Thermal Motion
Authors of publication	Iversen, Bo Brummerstedt; Larsen, Finn Krebs; Reynolds, Philip A.; Figgis, Brian N.
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	800 - 809
a	9.302 ± 0.004 Å
b	12.519 ± 0.009 Å
c	6.188 ± 0.003 Å
α	90°
β	106.46 ± 0.04°
γ	90°
Cell volume	691.1 ± 0.7 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.072
Goodness-of-fit parameter for all reflections included in the refinement	2.41
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.013 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254143 (current)	2020-07-09	cif/ Adding structures of 1558550 via cif-deposit CGI script.	1558550.cif