Crystallography Open Database

Information card for entry 4331148

Preview

Coordinates	4331148.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	'[Fe^II^{(CN)Fe^III^(saldet)}~6~]Cl~2~.H~2~O
Formula	C114 H116 Cl2 Fe7 N24 O13
Calculated formula	C114 H114 Fe7 N24 O12
SMILES	C1#[N][Fe]2345[N](=Cc6c(cccc6)O3)CC[NH]5CC[N]3=Cc5ccccc5O[Fe]5673[N]#C[Fe]381(C#[N][Fe]19%10([N](=Cc%11c(cccc%11)O9)CC[NH]1CC[N]2=Cc1c(O4)cccc1)[N](CC[NH]6CC[N]5=Cc1c(cccc1)O7)=Cc1ccccc1O%10)C#[N][Fe]1245[N](=Cc6c(cccc6)O4)CC[NH]1CC[N]1=Cc4ccccc4O[Fe]461([N]#C8)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]1=Cc4ccccc4O[Fe]461([N]#C3)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]2=Cc1ccccc1O5
Title of publication	Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction
Authors of publication	Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12755 - 12767
a	23.934 ± 0.003 Å
b	23.934 ± 0.003 Å
c	23.934 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	13710 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4331148.cif
80611	2013-04-08	cif/ Adding structures of 4331148 via cif-deposit CGI script.	4331148.cif