Crystallography Open Database

Information card for entry 1540541

Preview

Coordinates	1540541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C206 H252 Cl44 Mn12 N24 O48
Calculated formula	C188.6 H217.8 Cl8 Mn12 N24 O56
Title of publication	Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
Authors of publication	Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1156
a	42.112 ± 0.003 Å
b	26.498 ± 0.0016 Å
c	30.5334 ± 0.0018 Å
α	90°
β	127.707 ± 0.001°
γ	90°
Cell volume	26956 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0845
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
175904 (current)	2016-02-04	cif/ Updating files of 1540538, 1540539, 1540540, 1540541 Original log message: Adding full bibliography for 1540538--1540541.cif.	1540541.cif
170345	2015-11-17	cif/ Adding structures of 1540538, 1540539, 1540540, 1540541 via cif-deposit CGI script.	1540541.cif