Crystallography Open Database

Information card for entry 1562104

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Coordinates	1562104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H86 Fe2 N3 Ni O16 S3
Calculated formula	C61 H86 Fe2 N3 Ni O16 S3
Title of publication	Redox-active porous coordination polymer based on trinuclear pivalate: Temperature-dependent crystal rearrangement and redox-behavior
Authors of publication	Lytvynenko, Anton S.; Kiskin, Mikhail A.; Dorofeeva, Victoria N.; Mishura, Andrey M.; Titov, Vladimir E.; Kolotilov, Sergey V.; Eremenko, Igor L.; Novotortsev, Vladimir M.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	223
Pages of publication	122 - 130
a	16.483 ± 0.004 Å
b	23.43 ± 0.006 Å
c	19.877 ± 0.005 Å
α	90°
β	90.027 ± 0.006°
γ	90°
Cell volume	7676 ± 3 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
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	0.306
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.2544
Weighted residual factors for all reflections included in the refinement	0.3016
Goodness-of-fit parameter for all reflections included in the refinement	0.692
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
264537 (current)	2021-04-26	cif/ Adding structures of 1562104, 1562105 via cif-deposit CGI script.	1562104.cif