Crystallography Open Database

Information card for entry 7238502

Preview

Coordinates	7238502.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,8-Bis(4-hydroxysalicylaldiminato)-3,6-diazaoctane) -iron(iii) chloride
Formula	C20 H24 Br Fe N4 O4
Calculated formula	C20 H24 Br Fe N4 O4
Title of publication	Anion driven modulation of magnetic intermolecular interactions and spin crossover properties in an isomorphous series of mononuclear iron(iii) complexes with a hexadentate Schiff base ligand
Authors of publication	Nemec, Ivan; Herchel, Radovan; Šalitroš, Ivan; Trávníček, Zdeněk; Moncoľ, Ján; Fuess, Hartmut; Ruben, Mario; Linert, Wolfgang
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	7015
a	9.9131 ± 0.0004 Å
b	9.6378 ± 0.0004 Å
c	13.735 ± 0.0007 Å
α	90°
β	129.198 ± 0.003°
γ	90°
Cell volume	1016.95 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244196 (current)	2019-11-28	cif/ Adding structures of 7238501, 7238502, 7238503 via cif-deposit CGI script.	7238502.cif