Crystallography Open Database

Information card for entry 4108385

Preview

Coordinates	4108385.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Gd@C82Ad
Chemical name	Gd@C82Ad
Formula	C96.5 H15.5 Cl1.5 Gd S3
Calculated formula	C96.5 H15.5 Cl1.5 Gd S3
Title of publication	Does Gd@C82 Have an Anomalous Endohedral Structure? Synthesis and Single Crystal X-ray Structure of the Carbene Adduct
Authors of publication	Takeshi Akasaka; Takayoshi Kono; Yuji Takematsu; Hidefumi Nikawa; Tsukasa Nakahodo; Takatsugu Wakahara; Midori O. Ishitsuka; Takahiro Tsuchiya; Yutaka Maeda; Michael T. H. Liu; Kenji Yoza; Tatsuhisa Kato; Kazunori Yamamoto; Naomi Mizorogi; Zdenek Slanina; Shigeru Nagase
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12840 - 12841
a	11.3584 ± 0.0013 Å
b	22.03 ± 0.003 Å
c	20.938 ± 0.002 Å
α	90°
β	101.35 ± 0.001°
γ	90°
Cell volume	5136.8 ± 1 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	0.0763
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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.	4108385.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108385.cif
56739	2012-05-15	cif/ Adding structures of 4108385 via cif-deposit CGI script.	4108385.cif