Crystallography Open Database

Information card for entry 1550949

Preview

Coordinates	1550949.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Eu@C2(13)-C84-W
Chemical name	Eu@C2(13)-C84-W
Formula	C114 H24 Eu O3 P2 S2 W
Calculated formula	C114 H24 Eu O3 P2 S2 W
SMILES	[W]12([c]34[c]51c1c6c7c3c3c8c4c4c9c5c5c1c1c%10c6c6c%11c7c7c3c3c%12c%13c%14c%15c3c8c3c4c4c9c8c5c5c1c1c9c%16c%17c%18c%19c9c5c5c8c8c4c4c3c%15c3c%14c9c%14c%13c%13c%15c%14c(c%17c%14c%17c(c(c%15%14)c%11c%13c7%12)c6c%10c1c%16%17)c1c%18c6c(c8c4c3c6c91)c%195)([P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[Eu].S=C=S
Title of publication	Highly regioselective complexation of tungsten with Eu@C82/Eu@C84: interplay between endohedral and exohedral metallic units induced by electron transfer
Authors of publication	Lu, Xing; Bao, Lipiao; Yu, Pengyuan; Li, Ying; Pan, Changwang; Shen, Wangqiang; Jin, Peng; Liang, Shuquan
Journal of publication	Chemical Science
Year of publication	2019
a	22.3565 ± 0.0008 Å
b	11.4569 ± 0.0004 Å
c	27.656 ± 0.001 Å
α	90°
β	112.819 ± 0.001°
γ	90°
Cell volume	6529.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.079
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.6525 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214802 (current)	2019-04-27	cif/ Adding structures of 1550947, 1550948, 1550949, 1550950 via cif-deposit CGI script.	1550949.cif