Crystallography Open Database

Information card for entry 4331145

Preview

Coordinates	4331145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 Cl Fe N3 O5
Calculated formula	C27 H37 Cl Fe N3 O5
SMILES	c12c(cccc1C=[N]1CCC[NH]3CCC[N]4=Cc5cccc(c5O[Fe]134(O2)Cl)OCC)OCC.C(=O)(C)C
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	7.5009 ± 0.0002 Å
b	13.0058 ± 0.0004 Å
c	28.1789 ± 0.0009 Å
α	90°
β	93.124 ± 0.003°
γ	90°
Cell volume	2744.91 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0687
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.258
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
179414 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11.	4331145.cif
80608	2013-04-08	cif/ Adding structures of 4331145 via cif-deposit CGI script.	4331145.cif