Crystallography Open Database

Information card for entry 4105533

Preview

Coordinates	4105533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C306 H294 B12 F60 N90 Ni8 O36 Si2
Calculated formula	C306 H294 B9 F44.04 N90 Ni8 O36 Si2.01
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	26.0607 ± 0.0003 Å
b	26.0607 ± 0.0003 Å
c	98.7782 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	58098.4 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.1294
Weighted residual factors for significantly intense reflections	0.396
Weighted residual factors for all reflections included in the refinement	0.4101
Goodness-of-fit parameter for all reflections included in the refinement	1.736
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
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.	4105533.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105533.cif
52292	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105533 via cif-deposit CGI script.	4105533.cif