Crystallography Open Database

Information card for entry 4105693

Preview

Coordinates	4105693.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sc2C2@C80Ad-G
Formula	C97.3 H16.8 Cl1.4 S2.2 Sc2
Calculated formula	C97.3 H16.8 Cl1.4 S2.2 Sc2
Title of publication	Sc2C2@C80 Rather than Sc2@C82: Templated Formation of Unexpected C2v(5)-C80 and Temperature-Dependent Dynamic Motion of Internal Sc2C2 Cluster
Authors of publication	Hiroki Kurihara; Xing Lu; Yuko Iiduka; Naomi Mizorogi; Zdenek Slanina; Takahiro Tsuchiya; Takeshi Akasaka; Shigeru Nagase
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2382 - 2385
a	10.9836 ± 0.0002 Å
b	21.6821 ± 0.0004 Å
c	21.2588 ± 0.0004 Å
α	90°
β	100.223 ± 0.001°
γ	90°
Cell volume	4982.36 ± 0.16 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
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	0.0726
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4105693.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105693.cif
52454	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105693 via cif-deposit CGI script.	4105693.cif