Crystallography Open Database

Information card for entry 1543857

Preview

Coordinates	1543857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H95 Er2 K N4 O2 Si8
Calculated formula	C39 H95 Er2 K N4 O2 Si8
Title of publication	Cycloheptatrienyl trianion: an elusive bridge in the search of exchange coupled dinuclear organolanthanide single-molecule magnets.
Authors of publication	Harriman, Katie L. M.; Le Roy, Jennifer J.; Ungur, Liviu; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	231 - 240
a	20.1042 ± 0.0007 Å
b	18.7574 ± 0.0006 Å
c	16.5696 ± 0.0006 Å
α	90°
β	107.851 ± 0.0017°
γ	90°
Cell volume	5947.6 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0438
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
196320 (current)	2017-05-06	cif/ Updating files of 1543854, 1543855, 1543856, 1543857 Original log message: Adding full bibliography for 1543854--1543857.cif.	1543857.cif
191543	2017-02-04	cif/ Updating files of 1543854, 1543855, 1543856, 1543857 Original log message: Adding full bibliography for 1543854--1543857.cif.	1543857.cif
185693	2016-08-09	cif/ Adding structures of 1543854, 1543855, 1543856, 1543857 via cif-deposit CGI script.	1543857.cif