Crystallography Open Database

Information card for entry 4331844

Preview

Coordinates	4331844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H106 Cl2 Fe6 N4 Na2 O36
Calculated formula	C106 H106 Cl2 Fe6 N4 Na2 O46
SMILES	[Fe]12345[O]6[Fe]78(OC(=[O]1)c1ccccc1)([O]=C(O[Fe]6([O]=C(O2)c1ccccc1)([O]=C(O3)c1ccccc1)(OC(=[O]7)c1ccccc1)[OH2])c1ccccc1)[O]1[Na]23([O]4C(=[O]2)c2[n]5cccc2)([O](=C1c1[n]8cccc1)[Na]124([O]5[Fe]678([O]9[Fe]%10%11(OC(=[O]6)c6ccccc6)([O]=C(O[Fe]9([O]=C(O7)c6ccccc6)(OC(=[O]8)c6ccccc6)([O]=C(O%10)c6ccccc6)[OH2])c6ccccc6)[O]2C(=[O]34)c2[n]%11cccc2)[n]2c(C5=[O]1)cccc2)([OH]CC)[OH]CC)([OH]CC)[OH]CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(C)O.C(C)O
Title of publication	An Octanuclear Complex Containing the {Fe3O}7+Metal Core: Structural, Magnetic, Mössbauer, and Electron Paramagnetic Resonance Studies#
Authors of publication	Boudalis, Athanassios K.; Sanakis, Yiannis; Dahan, Françoise; Hendrich, Michael; Tuchagues, Jean-Pierre
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	443 - 453
a	11.4457 ± 0.0011 Å
b	14.7935 ± 0.0014 Å
c	18.0086 ± 0.0016 Å
α	88.843 ± 0.013°
β	75.571 ± 0.011°
γ	87.569 ± 0.013°
Cell volume	2950.3 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
179421 (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 4/33/18.	4331844.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4331844.cif
97932	2014-01-29	cif/ Adding structures of 4331844 via cif-deposit CGI script.	4331844.cif