Crystallography Open Database

Information card for entry 4328391

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Structure parameters

Formula	C62 H84 Cl3 Fe2 N11 O21
Calculated formula	C62 H84 Cl3 Fe2 N11 O21
Title of publication	Evaluating the Identity and Diiron Core Transformations of a (μ-Oxo)diiron(III) Complex Supported by Electron-Rich Tris(pyridyl-2-methyl)amine Ligands
Authors of publication	Loi H. Do; Genqiang Xue; Lawrence Que; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2393 - 2402
a	13.6256 ± 0.0009 Å
b	14.0402 ± 0.0009 Å
c	20.2928 ± 0.0013 Å
α	81.232 ± 0.001°
β	72.86 ± 0.001°
γ	71.091 ± 0.001°
Cell volume	3502.6 ± 0.4 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	0.081
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328391.cif
179386	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 4/32/83.	4328391.cif
77357	2013-03-26	cif/ Adding structures of 4328391 via cif-deposit CGI script.	4328391.cif