Crystallography Open Database

Information card for entry 4329119

Preview

Coordinates	4329119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Fe K4 O26
Calculated formula	C20 H14 Fe K4 O26
SMILES	C12C(C(=O)C(=O)C=1O[Fe]1(O2)([OH2])(OC2=C(C(=O)C(=O)C2=O)O1)[OH2])=O.[K+].C1(=C([O-])C(=O)C(=O)C1=O)O.[K+].O.O.C1(=C(C(=O)C(=O)C1=O)[O-])O.[K+].[K+].O.O
Title of publication	Synthesis and Physical Properties of K4[Fe(C5O5)2(H2O)2](HC5O5)2.4H2O (C5O52-= Croconate): A Rare Example of Ferromagnetic Coupling via H-bonds
Authors of publication	Matteo Atzori; Elisa Sessini; Flavia Artizzu; Luca Pilia; Angela Serpe; Carlos J. Gómez-García; Carlos Giménez-Saiz; Paola Deplano; Maria Laura Mercuri
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5360 - 5367
a	10.0726 ± 0.00015 Å
b	14.8747 ± 0.0002 Å
c	10.1921 ± 0.0002 Å
α	90°
β	107.673 ± 0.0006°
γ	90°
Cell volume	1454.98 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179394 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91.	4329119.cif
78159	2013-04-01	cif/ Adding structures of 4329119 via cif-deposit CGI script.	4329119.cif