Crystallography Open Database

Information card for entry 1515595

Preview

Coordinates	1515595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C130 H187 N2 O17 Se U2
Calculated formula	C130 H187 N2 O17 Se U2
SMILES	[Se]([U]1234(Oc5c(C[N]4(Cc4c(O1)c(cc(c4)C)C14CC6CC(CC(C1)C6)C4)Cc1c(O2)c(cc(c1)C)C12CC4CC(CC(C1)C4)C2)cc(cc5C12CC4CC(CC(C1)C4)C2)C)[O](C)CC[O]3C)[U]1234(Oc5c(C[N]4(Cc4c(O1)c(cc(c4)C)C14CC6CC(CC(C1)C6)C4)Cc1c(O2)c(cc(c1)C)C12CC4CC(CC(C1)C4)C2)cc(cc5C12CC4CC(CC(C1)C4)C2)C)[O](C)CC[O]3C.COCCOC.COCCOC.COCCOC.COCCOC
Title of publication	Activation of elemental S, Se and Te with uranium(iii): bridging U‒E‒U (E = S, Se) and diamond-core complexes U‒(E)2‒U (E = O, S, Se, Te)
Authors of publication	Lam, Oanh P.; Heinemann, Frank W.; Meyer, Karsten
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1538
a	22.7926 ± 0.0018 Å
b	24.1118 ± 0.0009 Å
c	25.319 ± 0.003 Å
α	90°
β	116.089 ± 0.01°
γ	90°
Cell volume	12497 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1217
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1515595.cif
111876	2014-04-28	cif/ Adding structures of 1515592, 1515593, 1515594, 1515595, 1515596, 1515597, 1515598, 1515599 via cif-deposit CGI script.	1515595.cif