Crystallography Open Database

Information card for entry 7006538

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Structure parameters

Formula	C52 H65 Mn4 N3 O18
Calculated formula	C52 H65 Mn4 N3 O18
SMILES	[Mn]1234([O]=C(C)CC(=[O]1)C)OC(=[O][Mn]1567[N](CC[O]21)(CC[O]15[Mn]2589([N](CC[O]472)(CC[OH]5)CC[O]8[Mn]21(OC(=[O]6)c1ccccc1)([O]=C(O9)c1ccccc1)[O]=C(C)CC(=[O]2)C)[O]3C(=O)c1ccccc1)CCO)c1ccccc1.N#CC
Title of publication	New mixed-valence MnII2MnIII2 clusters exhibiting an unprecedented MnII/III oxidation state distribution in their magnetically coupled cores.
Authors of publication	Wittick, Lisa M.; Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Spiccia, Leone; Berry, Kevin J.; Murray, Keith S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	12
Pages of publication	1534 - 1543
a	18.531 ± 0.004 Å
b	13.406 ± 0.003 Å
c	22.257 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5529 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7006538.cif
179769	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 7/00/65.	7006538.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006538.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006538.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.	7006538.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006538.cif