Crystallography Open Database

Information card for entry 1550829

Preview

Coordinates	1550829.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Stepanovite, hexagonal polymorph
Chemical name	sodium magnesium iron(III) oxalate nonahydrate
Formula	C6 H18 Fe Mg Na O21
Calculated formula	C6 H18 Fe Mg Na O21
SMILES	[Na+].O=C1O[Fe]23(OC1=O)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O
Title of publication	Functionality in Metal-Organic Framework Minerals: Proton Conductivity, Stability and Potential for Polymorphism
Authors of publication	Huskic, Igor; Novendra, Novendra; Lim, Dae-Woon; Topić, Filip; Titi, Hatem M.; Pekov, I. V.; Krivovichev, S.; Navrotsky, Alexandra; Kitagawa, Hiroshi; Friščić, Tomislav
Journal of publication	Chemical Science
Year of publication	2019
a	17.0033 ± 0.0011 Å
b	17.0033 ± 0.0011 Å
c	12.416 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	3108.7 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Ambient diffracton pressure	101325 kPa
Number of distinct elements	6
Space group number	158
Hermann-Mauguin space group symbol	P 3 c 1
Hall space group symbol	P 3 -2"c
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
214453 (current)	2019-04-03	cif/ Adding structures of 1550827, 1550828, 1550829, 1550830, 1550831 via cif-deposit CGI script.	1550829.cif