Crystallography Open Database

Information card for entry 4105531

Preview

Coordinates	4105531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C588 H509 B32 F128 N150 O11 Zn16
Calculated formula	C588 H498 B28 F118 N150 O11 Zn16
Title of publication	Structures and Dynamic Behavior of Large Polyhedral Coordination Cages: An Unusual Cage-to-Cage Interconversion
Authors of publication	Andrew Stephenson; Stephen P. Argent; Thomas Riis-Johannessen; Ian S. Tidmarsh; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	858 - 870
a	31.117 ± 0.003 Å
b	51.828 ± 0.003 Å
c	48.797 ± 0.003 Å
α	90°
β	99.95 ± 0.002°
γ	90°
Cell volume	77513 ± 10 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2594
Residual factor for significantly intense reflections	0.1882
Weighted residual factors for significantly intense reflections	0.4695
Weighted residual factors for all reflections included in the refinement	0.5014
Goodness-of-fit parameter for all reflections included in the refinement	1.358
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178801 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/55.	4105531.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105531.cif
52290	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105531 via cif-deposit CGI script.	4105531.cif