Crystallography Open Database

Information card for entry 7061267

Preview

Coordinates	7061267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu H6 O7 S
Calculated formula	Cu H6 O7 S
Title of publication	The copper sulfate hydration cycle. Crystal structures of CuSO4 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using non-spherical atomic scattering factors
Authors of publication	Ibrahim, Mukaila A.; Boeré, René T.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	12
Pages of publication	5479 - 5488
a	5.5708 ± 0.0002 Å
b	12.9751 ± 0.0004 Å
c	7.3754 ± 0.0002 Å
α	90°
β	96.45 ± 0.003°
γ	90°
Cell volume	529.73 ± 0.03 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.0125
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
275047 (current)	2022-05-05	cif/ Updating files of 7061267, 7061268, 7061269, 7061270 Original log message: Adding full bibliography for 7061267--7061270.cif.	7061267.cif
272439	2022-02-03	cif/ Adding structures of 7061267, 7061268, 7061269, 7061270 via cif-deposit CGI script.	7061267.cif