Crystallography Open Database

Information card for entry 7006974

Preview

Coordinates	7006974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H51 Cl2 Fe N5 O3
Calculated formula	C41 H45 Cl2 Fe N5 O3
SMILES	[n]12c(/C=N/c3c(C(C)C)cccc3C(C)C)cccc1c1[n]3[Fe]2(Cl)([n]2c(/C=N/c4c(C(C)C)cccc4C(C)C)cccc2c3ccc1)Cl.O.O.O
Title of publication	Mono- vs. bi-metallic assembly on a bulky bis(imino)terpyridine framework: a combined experimental and theoretical study.
Authors of publication	Champouret, Yohan D. M.; Maréchal, Jean-Didier; Dadhiwala, Ishaq; Fawcett, John; Palmer, Donna; Singh, Kuldip; Solan, Gregory A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	19
Pages of publication	2350 - 2361
a	15.1102 ± 0.0009 Å
b	15.1102 ± 0.0009 Å
c	18.4635 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4215.6 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	94
Hermann-Mauguin space group symbol	P 42 21 2
Hall space group symbol	P 4n 2n
Residual factor for all reflections	0.0958
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2266
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179773 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/69.	7006974.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006974.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006974.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.	7006974.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006974.cif