Crystallography Open Database

Information card for entry 4117910

Preview

Coordinates	4117910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118.5 H56 N4 Ni S Sc2
Calculated formula	C118.5 H56 N4 Ni S0.9998 Sc1.9996
Title of publication	Sc2S@Cs(10528)-C72: A Dimetallic Sulfide Endohedral Fullerene with a Non Isolated Pentagon Rule Cage
Authors of publication	Ning Chen; Christine M. Beavers; Marc Mulet-Gas; Antonio Rodríguez-Fortea; Elias J. Munoz; Yu-Yang Li; Marilyn M. Olmstead; Alan L. Balch; Josep M. Poblet; Luis Echegoyen
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7851 - 7860
a	15.1733 ± 0.0004 Å
b	15.9533 ± 0.0004 Å
c	16.7953 ± 0.0004 Å
α	76.032 ± 0.002°
β	74.752 ± 0.002°
γ	65.31 ± 0.002°
Cell volume	3523.49 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4117910.cif
75048	2013-03-06	cif/ Adding structures of 4117910 via cif-deposit CGI script.	4117910.cif