Crystallography Open Database

Information card for entry 4113066

Preview

Coordinates	4113066.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cuboctahedron
Formula	C66 H100 O40 Pr3.75 S6
Calculated formula	C48 H26.6667 O34.3911 Pr2.22222 S6.22222
Title of publication	Toward Mimicking Viral Geometry with Metal-Organic Systems
Authors of publication	Jerry L. Atwood; Leonard J. Barbour; Scott J. Dalgarno; Michaele J. Hardie; Colin L. Raston; Helen R. Webb
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13170 - 13171
a	30.052 ± 0.004 Å
b	30.052 ± 0.004 Å
c	42.551 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	38429 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	126
Hermann-Mauguin space group symbol	P 4/n n c :2
Hall space group symbol	-P 4a 2bc
Residual factor for all reflections	0.3276
Residual factor for significantly intense reflections	0.291
Weighted residual factors for significantly intense reflections	0.6052
Weighted residual factors for all reflections included in the refinement	0.6174
Goodness-of-fit parameter for all reflections included in the refinement	4.674
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
178901 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113066.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113066.cif
65486	2012-09-05	cif/ Adding structures of 4113066 via cif-deposit CGI script.	4113066.cif