Crystallography Open Database

Information card for entry 4307153

Preview

Coordinates	4307153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H58 Cl Co F8 Fe N8 O7
Calculated formula	C62 H38 Cl Co F8 Fe N8 O5
SMILES	[Co]123(O[Fe]456n7c8=C(C9=[N]4C(=C(c4n5c(cc4)C(=C4[N]6=C(C=C4)C(=c7cc8)c4c(F)cccc4F)c4c(F)cccc4F)c4c(F)cccc4F)C=C9)c4c(F)cccc4F)[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Generation and Characterization of [(P)M-(X)-Co(TMPA)]n+ Assemblies; P = Porphyrinate, M = FeIII and CoIII, X = O2-, OH-, O22-, and TMPA = Tris(2-pyridylmethyl)amine
Authors of publication	Eduardo E. Chufán; Claudio N. Verani; Simona C. Puiu; Eva Rentschler; Ulrich Schatzschneider; Christopher Incarvito; Arnold L. Rheingold; Kenneth D. Karlin
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3017 - 3026
a	30.38 ± 0.04 Å
b	10.368 ± 0.014 Å
c	43.3 ± 0.06 Å
α	90°
β	94.66 ± 0.03°
γ	90°
Cell volume	13594 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2291
Weighted residual factors for all reflections included in the refinement	0.2347
Goodness-of-fit parameter for all reflections included in the refinement	1.651
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
179109 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/71.	4307153.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307153.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307153.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.	4307153.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307153.cif