Crystallography Open Database

Information card for entry 4105532

Preview

Coordinates	4105532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C216 H180 B12 Cu6 F48 N54
Calculated formula	C216 H180 B6 Cu6 F24 N54
SMILES	[Cu]12345[n]6ccccc6c6[n]1n(cc6)Cc1ccc(Cn6[n]7[Cu]89%10([n]%11ccccc%11c7cc6)[n]6ccccc6c6[n]8n(cc6)Cc6ccc(Cn7[n]8[Cu]%11%12([n]%13ccccc%13c8cc7)([n]7ccccc7c7[n]%11n(cc7)Cc7ccc(Cn8[n]3c(c3[n]2cccc3)cc8)cc7)[n]2ccccc2c2[n]%12n(cc2)Cc2ccc(Cn3[n]7[Cu]8%11%12([n]%13ccccc%13c7cc3)[n]3ccccc3c3[n]8n(cc3)Cc3ccc(Cn7[n]8[Cu]%13%14([n]%15ccccc%15c%15[n]%13n(cc%15)Cc%13ccc(Cn%15[n]%10c(c%10[n]9cccc%10)cc%15)cc%13)([n]9ccccc9c9[n]%14n(cc9)Cc9ccc(Cn%10[n]%13[Cu]%14%15([n]%16ccccc%16c%16[n]%14n(cc%16)Cc%14ccc(Cn%16[n]5c(c5[n]4cccc5)cc%16)cc%14)([n]4ccccc4c%13cc%10)[n]4ccccc4c4[n]%15n(cc4)Cc4ccc(Cn5[n]%12c(c%10[n]%11cccc%10)cc5)cc4)cc9)[n]4ccccc4c8cc7)cc3)cc2)cc6)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
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	31.7261 ± 0.0011 Å
b	56.9758 ± 0.0017 Å
c	29.7638 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	53802 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.2267
Residual factor for significantly intense reflections	0.1068
Weighted residual factors for significantly intense reflections	0.2721
Weighted residual factors for all reflections included in the refinement	0.3227
Goodness-of-fit parameter for all reflections included in the refinement	0.91
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4105532.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105532.cif
52291	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105532 via cif-deposit CGI script.	4105532.cif