Crystallography Open Database

Information card for entry 7052333

Preview

Coordinates	7052333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H132 Fe2 N24
Calculated formula	C90 H132 Fe2 N24
SMILES	C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N.C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.C1(=[NH+]CC(CN1)(CCC)CCC)c1ccc(C2=[NH+]CC(CN2)(CCC)CCC)cc1.N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
Title of publication	Molecular tectonics: control of packing of hybrid 1-D and 2-D H-bonded molecular networks formed between bisamidinium dication and cyanometallate anions
Authors of publication	Dechambenoit, Pierre; Ferlay, Sylvie; Hosseini, Mir Wais; Planeix, Jean-Marc; Kyritsakas, Nathalie
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	10
Pages of publication	1403
a	17.9242 ± 0.0004 Å
b	17.9242 ± 0.0004 Å
c	8.614 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2396.71 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
180077 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/23.	7052333.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7052333.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052333.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052333.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.	7052333.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052333.cif