Crystallography Open Database

Information card for entry 7003616

Preview

Coordinates	7003616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H80 Fe6 N6 O24 S2
Calculated formula	C50 H80 Fe6 N6 O24 S2
SMILES	C([NH+](CC)CC)C.[Fe]12345[O]=S6(=O)O[Fe]789([N](=C(c%10c(cccc%10)O7)C)O[Fe]7%10%11(O[N]%12=C(c%13c(cccc%13)O[Fe]%12([OH]C)([O]8C)([O]497)O6)C)[O](C)[Fe]467([N](=C(c8c(cccc8)O4)C)O2)[O](C)[Fe]2(Oc4ccccc4C(C)=[N]2O1)([OH]C)([O]5%106)[O]=S(O%11)(=O)O7)[O]3C.C(C)[NH+](CC)CC
Title of publication	Polymetallic clusters of iron(iii) with derivatised salicylaldoximes
Authors of publication	Gass, Ian A.; Milios, Constantinos J.; Collins, Anna; White, Fraser J.; Budd, Laura; Parsons, Simon; Murrie, Mark; Perlepes, Spyros P.; Brechin, Euan K.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	15
Pages of publication	2043 - 2053
a	19.9693 ± 0.0006 Å
b	14.206 ± 0.0004 Å
c	22.7462 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	6452.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for all reflections	0.0732
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.0215
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
179740 (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 7/00/36.	7003616.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003616.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003616.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.	7003616.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003616.cif