Crystallography Open Database

Information card for entry 1557747

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Coordinates	1557747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H96 Ca2 Cl N6 O36 V12
Calculated formula	C44 H96 Ca2 Cl N6 O36 V12
Title of publication	Redox-inactive ions control the redox-activity of molecular vanadium oxides
Authors of publication	Greiner, Simon; Schwarz, Benjamin; Ringenberg, Mark; Dürr, Maximilian; Ivanovic-Burmazovic, Ivana; Fichtner, Maximilian; Anjass, Montaha; Streb, Carsten
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	17
Pages of publication	4450 - 4455
a	10.6954 ± 0.0005 Å
b	29.2218 ± 0.0014 Å
c	28.2691 ± 0.0015 Å
α	90°
β	95.3952 ± 0.0016°
γ	90°
Cell volume	8796.1 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.97 K
Number of distinct elements	7
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	0.096
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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