Crystallography Open Database

Information card for entry 1540538

Preview

Coordinates	1540538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C150.25 H144 Cl4.5 Mn12 N24 O56
Calculated formula	C150.25 H144 Cl4.5 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	34.19 ± 0.004 Å
b	32.89 ± 0.004 Å
c	44.013 ± 0.005 Å
α	90°
β	110.32 ± 0.003°
γ	90°
Cell volume	46413 ± 9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.2135
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	0.624
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.	1540538.cif
170345	2015-11-17	cif/ Adding structures of 1540538, 1540539, 1540540, 1540541 via cif-deposit CGI script.	1540538.cif