Crystallography Open Database

Information card for entry 4328625

Preview

Coordinates	4328625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H136 N16 O35 Zn7
Calculated formula	C91.5 H125.5 N14.5 O33.5 Zn7
Title of publication	Role of Entropy and Autosolvation in Dimerization and Complexation of C60 by Zn7 Metallocavitands
Authors of publication	Peter D. Frischmann; S. Hessam M. Mehr; Brian O. Patrick; Francesco Lelj; Mark J. MacLachlan
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	3443 - 3453
a	16.669 ± 0.003 Å
b	19.244 ± 0.004 Å
c	20.811 ± 0.006 Å
α	97.611 ± 0.005°
β	106.637 ± 0.005°
γ	115.009 ± 0.003°
Cell volume	5544 ± 2 Å³
Cell temperature	90 ± 0.1 K
Ambient diffraction temperature	90 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1667
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
179389 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/86.	4328625.cif
77619	2013-03-29	cif/ Adding structures of 4328625 via cif-deposit CGI script.	4328625.cif