Crystallography Open Database

Information card for entry 1513611

Preview

Coordinates	1513611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H98 N12 Se Si6 U2
Calculated formula	C67 H98 N12 Se Si6 U2
SMILES	[U]12345([Se][U]6789%10N(c%11ccccc%11)[Si]([N]%116CC[N]7([Si](N8c6ccccc6)(C)C)CC[N]9([Si](N%10c6ccccc6)(C)C)CC%11)(C)C)N(c6ccccc6)[Si]([N]63CC[N]4([Si](N1c1ccccc1)(C)C)CC[N]5([Si](N2c1ccccc1)(C)C)CC6)(C)C.c1(ccccc1)C
Title of publication	Two-electron versus one-electron reduction of chalcogens by uranium(iii): synthesis of a terminal U(v) persulfide complex
Authors of publication	Camp, Clément; Antunes, Maria Augusta; García, Gregorio; Ciofini, Ilaria; Santos, Isabel C.; Pécaut, Jacques; Almeida, Manuel; Marçalo, Joaquim; Mazzanti, Marinella
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	841
a	18.1375 ± 0.0003 Å
b	17.5716 ± 0.0004 Å
c	22.6446 ± 0.0005 Å
α	90°
β	90.9355 ± 0.0019°
γ	90°
Cell volume	7216 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	1513611.cif
105086	2014-03-11	cif/ Adding structures of 1513610, 1513611, 1513612, 1513613, 1513614 via cif-deposit CGI script.	1513611.cif