Crystallography Open Database

Information card for entry 7201244

7201243 << 7201244 >> 7201245

Preview

Coordinates	7201244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H114 Cl Co6 N24 O18
Calculated formula	C66 H114 Cl Co6 N24 O18
SMILES	C[N]1(C)CC[N](C)(C)[Co]2341[n]1ccc[n]5c1C(O3)=[O][Co]135([n]5ccc[n]6c5C(O3)=[O][Co]356([n]6ccc[n]7c6C(O5)=[O][Co]567([n]7ccc[n]8[Co]9%10([n]%11ccc[n]%12c%11C(O%10)=[O][Co]%10%11%12([n]%12ccc[n]2c%12C(O%11)=[O]4)[N](C)(C)CC[N]%10(C)C)([N](C)(C)CC[N]9(C)C)O[C](c78)O6)[N](C)(C)CC[N]5(C)C)[N](C)(C)CC[N]3(C)C)[N](C)(C)CC[N]1(C)C.O=Cl(=O)(=O)[O-]
Title of publication	Anion encapsulation promoted by anion⋯π interactions in rationally designed hexanuclear antiferromagnetic wheels: synthesis, structure and magnetic properties
Authors of publication	Colacio, Enrique; Aouryaghal, Hakima; Mota, Antonio J.; Cano, Joan; Sillanpää, Reijo; Rodríguez-Diéguez, A.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2054
a	18.109 ± 0.005 Å
b	27.02 ± 0.005 Å
c	22.118 ± 0.005 Å
α	90 ± 0.005°
β	99.74 ± 0.005°
γ	90 ± 0.005°
Cell volume	10666 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0817
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1846
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180343 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/12.	7201244.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201244.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201244.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7201244.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7201244.cif