Crystallography Open Database

Information card for entry 7231364

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Coordinates	7231364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 Cr N2 Na O12
Calculated formula	C6 H14 Cr N2 Na O12
SMILES	[Cr](OC=O)(OC=O)(OC=O)(OC=O)(OC=O)OC=O.[NH4+].[Na+].[NH4+]
Title of publication	Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH<sub>4</sub>]Na<sub>0.5</sub>Cr<sub>x</sub>Al<sub>0.5-x</sub>(HCOO)<sub>3</sub> (x = 0, 0.025 and 0.5).
Authors of publication	Ptak, Maciej; Stefańska, Dagmara; Gągor, Anna; Svane, Katrine L.; Walsh, Aron; Paraguassu, Waldeci
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	34
Pages of publication	22284 - 22295
a	7.9386 ± 0.0005 Å
b	7.9386 ± 0.0005 Å
c	21.494 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1173.1 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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