Crystallography Open Database

Information card for entry 4308799

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Coordinates	4308799.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C92 H178 Mn12 N8 O44
Calculated formula	C92 H178 Mn12 N8 O44
SMILES	C1(C)=[O][Mn]2345[O]6CC[N]7(CC[O]8[Mn]967(O1)[O]2C(=[O][Mn]12678[O]9CC[N]7(CC[O]1[Mn]1789[N](CC[O]67)(CC[O]8[Mn]67([O]1C(=[O]2)C)([O]=C(C)[O]1[Mn]28%10([O]6CC[N]%10(CC[O]2[Mn]261([O]=C(C)O8)[O]=C(C)O[Mn]18%10%11[N](CC[O]21)(CC[O]8[Mn]128%12([N](CC[O]%111)(CC[O]2[Mn]12%11%13[N](CC[O]%122)(CC[O]%11[Mn]2%11([O]1C(=[O]8)C)([O]=C(C)O%13)[O]=C(C)[O]3[Mn]13([N](CC[O]21)(CC[O]43)CCCC)([O]=C(C)O5)OC(C)=[O]%11)CCCC)CCCC)[O]=C([O]6%10)C)CCCC)CCCC)[O]=C(O7)C)[O]=C(O9)C)CCCC)CCCC)C)CCCC
Title of publication	Wheel-Shaped [Mn12] Single-Molecule Magnets
Authors of publication	Evan M. Rumberger; Sonali J. Shah; Christopher C. Beedle; Lev N. Zakharov; Arnold L. Rheingold; David N. Hendrickson
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2742 - 2752
a	14.5942 ± 0.0013 Å
b	15.7162 ± 0.0014 Å
c	16.5559 ± 0.0015 Å
α	117.582 ± 0.001°
β	96.44 ± 0.001°
γ	108.629 ± 0.001°
Cell volume	3032.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308799.cif
179125	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 4/30/87.	4308799.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308799.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308799.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.	4308799.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308799.cif