Crystallography Open Database

Information card for entry 2240965

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Structure parameters

Chemical name	Tetrakis(acetylacetonato)dichloridodi-μ~3~-methanolato-tetra-μ~2~-methanolato-tetrairon(III)
Formula	C26 H46 Cl2 Fe4 O14
Calculated formula	C26 H46 Cl2 Fe4 O14
SMILES	CC1=[O][Fe]23(OC(=C1)C)([O](C)[Fe]145([O]2(C)[Fe]26([O](C)[Fe]7(OC(=CC(=[O]7)C)C)([O]1C)([O]52C)Cl)([O]3C)[O]=C(C)C=C(O6)C)[O]=C(C)C=C(O4)C)Cl
Title of publication	Crystal structure of tetrakis(acetylacetonato)dichloridodi-μ~3~-methanolato-tetra-μ~2~-methanolato-tetrairon(III)
Authors of publication	Richers, Casseday P.; Bertke, Jeffery A.; Gray, Danielle L.; Rauchfuss, Thomas B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	976 - 979
a	14.0714 ± 0.0006 Å
b	12.1888 ± 0.0004 Å
c	21.3543 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3662.6 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240965.cif 2240965.hkl
153022	2015-08-07	cif/ hkl/ Adding structures of 2240965 via cif-deposit CGI script.	2240965.cif 2240965.hkl