Crystallography Open Database

Information card for entry 4134636

Preview

Coordinates	4134636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C176 H196 Fe6 N12 Na12 O26
Calculated formula	C176 H196 Fe6 N12 Na12 O26
Title of publication	Assembly of High-Spin [Fe<sub>3</sub>] Clusters by Ligand-Based Multielectron Reduction.
Authors of publication	Toniolo, Davide; Scopelliti, Rosario; Zivkovic, Ivica; Mazzanti, Marinella
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	16
Pages of publication	7301 - 7305
a	13.4845 ± 0.0003 Å
b	33.0195 ± 0.0012 Å
c	22.9829 ± 0.0007 Å
α	90°
β	105.404 ± 0.003°
γ	90°
Cell volume	9865.6 ± 0.5 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1049
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.257
Weighted residual factors for all reflections included in the refinement	0.264
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
251454 (current)	2020-05-04	cif/ Updating files of 4134635, 4134636 Original log message: Adding full bibliography for 4134635--4134636.cif.	4134636.cif
250510	2020-04-09	cif/ Adding structures of 4134636 via cif-deposit CGI script.	4134636.cif