Crystallography Open Database

Information card for entry 7054059

Preview

Coordinates	7054059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H86 Fe6 N48 O25 S6
Calculated formula	C69 H72 Fe6 N48 O25 S6
Title of publication	Tuning the nuclearity of iron(iii) polynuclear clusters by using tetradentate Schiff-base ligands
Authors of publication	Abhervé, Alexandre; Clemente-Juan, Juan Modesto; Clemente-León, Miguel; Coronado, Eugenio; Boonmak, Jaursup; Youngme, Sujittra
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	5
Pages of publication	2105
a	15.5153 ± 0.0004 Å
b	25.855 ± 0.0009 Å
c	26.6761 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	10701.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b n a
Hall space group symbol	-P 2ac 2b
Residual factor for all reflections	0.1775
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.1889
Weighted residual factors for all reflections included in the refinement	0.2527
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054059.cif
109574	2014-04-16	cif/ Adding structures of 7054057, 7054058, 7054059, 7054060, 7054061 via cif-deposit CGI script.	7054059.cif