Crystallography Open Database

Information card for entry 7042933

Preview

Coordinates	7042933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C134 H168 Fe9 N72 O14 Re6
Calculated formula	C134 H168 Fe9 N72 O14 Re6
Title of publication	Modulation of FeII spin crossover effect in the pentadecanuclear {Fe9[M(CN)8]6} (M = Re, W) clusters by facial coordination of tridentate polyamine ligand
Authors of publication	Chorazy, Szymon; Jan Stanek, Jan; Kobylarczyk, Jedrzej; Ohkoshi, Shin-ichi; Sieklucka, Barbara; Podgajny, Robert
Journal of publication	Dalton Trans.
Year of publication	2017
a	17.5772 ± 0.0009 Å
b	17.6464 ± 0.0008 Å
c	28.8773 ± 0.0013 Å
α	86.341 ± 0.006°
β	83.48 ± 0.006°
γ	86.361 ± 0.006°
Cell volume	8866.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2841
Residual factor for significantly intense reflections	0.207
Weighted residual factors for significantly intense reflections	0.3348
Weighted residual factors for all reflections included in the refinement	0.3702
Goodness-of-fit parameter for all reflections included in the refinement	1.27
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196606 (current)	2017-05-10	cif/ Adding structures of 7042933, 7042934, 7042935, 7042936 via cif-deposit CGI script.	7042933.cif