Crystallography Open Database

Information card for entry 2311738

Preview

Coordinates	2311738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Fe H5 O7 S
Calculated formula	Fe H5 O7 S
Title of publication	A commensurately modulated structure of parabutlerite, Fe<sup>III</sup>SO<sub>4</sub>(OH)·2H<sub>2</sub>O.
Authors of publication	Plášil, Jakub; Petříček, Václav; Majzlan, Juraj
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	856 - 862
a	20.0789 ± 0.0008 Å
b	7.4024 ± 0.0007 Å
c	7.2294 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1074.5 ± 0.2 Å³
Cell temperature	283 K
Ambient diffraction temperature	283 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for significantly intense reflections	2.14
Goodness-of-fit parameter for all reflections included in the refinement	1.75
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
246097 (current)	2019-12-26	cif/ Adding structures of 2311738 via cif-deposit CGI script.	2311738.cif