Crystallography Open Database

Information card for entry 7108871

Preview

Coordinates	7108871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H88 Dy3 Fe6 N31 O27
Calculated formula	C42 H88 Dy3 Fe6 N31 O27
Title of publication	Unprecedented chemical transformation: crystallographic evidence for 1,1,2,2-tetrahydroxyethane captured within an Fe~6~Dy~3~ single molecule magnet
Authors of publication	Schmidt, Sebastian; Prodius, Denis; Mereacre, Valeriu; Kostakis, George E.; Powell, Annie K.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2013
Journal volume	49
Journal issue	17
Pages of publication	1696 - 1698
a	13.9586 ± 0.0009 Å
b	18.4257 ± 0.0014 Å
c	28.917 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7437.4 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
210830 (current)	2018-09-11	cif/7/ Updating bibliography in entries 7108871, 7112462. Marking entry 7112462 as a duplicate of entry 7108871.	7108871.cif
180192	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/88.	7108871.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7108871.cif
73014	2013-02-06	cif/ Adding structures of 7108871 via cif-deposit CGI script.	7108871.cif