Crystallography Open Database

Information card for entry 7054060

Preview

Coordinates	7054060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93.5 H142 F3 Fe6.5 N46.5 O15 S10.5
Calculated formula	C84.5 H96 F3 Fe6.5 N46.5 O5 S10.5
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	45.2573 ± 0.0013 Å
b	27.5089 ± 0.0006 Å
c	28.4547 ± 0.0009 Å
α	90°
β	119.372 ± 0.004°
γ	90°
Cell volume	30871.7 ± 1.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1799
Residual factor for significantly intense reflections	0.1149
Weighted residual factors for significantly intense reflections	0.3198
Weighted residual factors for all reflections included in the refinement	0.3644
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
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.	7054060.cif
109574	2014-04-16	cif/ Adding structures of 7054057, 7054058, 7054059, 7054060, 7054061 via cif-deposit CGI script.	7054060.cif