Crystallography Open Database

Information card for entry 1557500

Preview

Coordinates	1557500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H22 Cr K N2 O12
Calculated formula	C10 H22 Cr K N2 O12
SMILES	C(=O)O[Cr](OC=O)(OC=O)(OC=O)(OC=O)OC=O.[K+].C([NH3+])C.C(C)[NH3+]
Title of publication	Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites
Authors of publication	Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2020
a	8.141 ± 0.0017 Å
b	8.0477 ± 0.0015 Å
c	12.355 ± 0.015 Å
α	90°
β	94.93 ± 0.04°
γ	90°
Cell volume	806.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1713
Residual factor for significantly intense reflections	0.1207
Weighted residual factors for significantly intense reflections	0.3023
Weighted residual factors for all reflections included in the refinement	0.3404
Goodness-of-fit parameter for all reflections included in the refinement	1.894
Diffraction radiation wavelength	0.41115 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
249096 (current)	2020-03-06	cif/ Adding structures of 1557490, 1557491, 1557492, 1557493, 1557494, 1557495, 1557496, 1557497, 1557498, 1557499, 1557500 via cif-deposit CGI script.	1557500.cif