Crystallography Open Database

Information card for entry 1507932

Preview

Coordinates	1507932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H100 Cl4 N4 O2 P4 Si4 U2
Calculated formula	C70 H92 Cl4 N4 O2 P4 Si4 U2
SMILES	[U]123(Cl)([Cl][U]45(Cl)([Cl]1)([O]1CCCC1)[N](=P(C5=P(N4[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)([O]1CCCC1)[N](=P(C3=P(N2[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C
Title of publication	A delocalized arene-bridged diuranium single-molecule magnet.
Authors of publication	Mills, David P.; Moro, Fabrizio; McMaster, Jonathan; van Slageren, Joris; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	6
Pages of publication	454 - 460
a	10.8234 ± 0.0009 Å
b	11.895 ± 0.001 Å
c	16.7711 ± 0.0014 Å
α	91.171 ± 0.002°
β	94.744 ± 0.002°
γ	101.546 ± 0.002°
Cell volume	2106.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507932.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507932.cif
62478	2012-07-09	cif/ Adding structures of 1507932 via cif-deposit CGI script.	1507932.cif