Crystallography Open Database

Information card for entry 4121008

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Coordinates	4121008.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	10.3668 ± 0.0004 Å
b	10.3668 ± 0.0004 Å
c	23.1504 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	2154.7 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1206
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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