Crystallography Open Database

Information card for entry 7201242

7201241 << 7201242 >> 7201243

Preview

Coordinates	7201242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H114 B F6 N24 Ni6 O12
Calculated formula	C66 H114 B F6 N24 Ni6 O12
SMILES	B(F)([F-])(F)F.C[N]1(C)CC[N](C)(C)[Ni]2341[n]1ccc[n]5c1C(=[O]3)O[Ni]135([N](C)(C)CC[N]1(C)C)[n]1ccc[n]5c1C(O[Ni]165([n]5ccc[n]7c5C(=[O]6)O[Ni]567([n]7ccc[n]8c7C(O[Ni]798([N](C)(C)CC[N]7(C)C)[n]7ccc[n]8[Ni]%10%11([n]%12c(C(=[O]%10)O4)[n]2ccc%12)([N](C)(C)CC[N]%11(C)C)OC(c78)=[O]9)=[O]6)[N](C)(C)CC[N]5(C)C)[N](C)(C)CC[N]1(C)C)=[O]3
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	23.206 ± 0.005 Å
b	20.746 ± 0.005 Å
c	16.193 ± 0.005 Å
α	90 ± 0.005°
β	130.773 ± 0.005°
γ	90 ± 0.005°
Cell volume	5904 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1664
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	7201242.cif
180343	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.	7201242.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201242.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201242.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.	7201242.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7201242.cif