Crystallography Open Database

Information card for entry 4121007

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Coordinates	4121007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Cl2 Fe N24 O8
Calculated formula	C30 H30 Cl2 Fe N24 O8
Title of publication	Spin-Crossover Modification through Selective CO2 Sorption
Authors of publication	Eugenio Coronado; Mónica Giménez-Marqués; Guillermo Mínguez Espallargas; Fernando Rey; Iñigo J. Vitórica-Yrezábal
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15986 - 15989
a	10.5117 ± 0.0007 Å
b	10.5117 ± 0.0007 Å
c	23.576 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	2256 ± 0.3 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.2033
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.2367
Weighted residual factors for all reflections included in the refinement	0.2975
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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