Crystallography Open Database

Information card for entry 2311274

Preview

Coordinates	2311274.cif
Original IUCr paper	HTML

Structure parameters

Common name	magnesium selenate enneahydrate
Chemical name	hexaaquamagnesium(II) selenate trihydrate
Formula	H18 Mg O13 Se
Calculated formula	H18 Mg O13 Se
SMILES	[Se](=O)(=O)([O-])[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O
Title of publication	Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.
Authors of publication	Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2015
Journal volume	71
Journal issue	Pt 3
Pages of publication	313 - 327
a	7.2389 ± 0.0019 Å
b	10.497 ± 0.003 Å
c	17.349 ± 0.004 Å
α	90°
β	109.522 ± 0.018°
γ	90°
Cell volume	1242.5 ± 0.6 Å³
Cell temperature	175 ± 2 K
Ambient diffraction temperature	175 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2421
Weighted residual factors for all reflections included in the refinement	0.2421
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245748 (current)	2019-12-25	cif/ Adding structures of 2311272, 2311273, 2311274, 2311275 via cif-deposit CGI script.	2311274.cif