Crystallography Open Database

Information card for entry 4311251

Preview

Coordinates	4311251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H192 Mn22 N4 O78
Calculated formula	C102 H192 Mn22 N4 O78
SMILES	CCC12C[O]3[Mn]4567[O](C1)[Mn]189%10[O](C2)[Mn]2%113([O]=C(C)O[Mn]3%12%13([O]%14CC%15(CC)C[O]%13[Mn]%13%16%17([O]3(C)[Mn]3%18%14([O]=C(C)O[Mn]%14%19%20([O]%21CC%22(CC)C[O]%23[Mn]([O]%14C%22)([O]=C(C)O1)(OC(C)=[O]8)([O]%19(C)[Mn]18%21%23OCC(CC)(CO1)CO8)[O]%10[Mn]([n]1cc[nH]c1)([O]%11%12)[O]%18%20)[O]=C(C)O3)[O]%13C%15)[O]=C(C)O[Mn]13([O]=C(C)O[Mn]8%10([O]%11CC%12(CC)C[O]8[Mn]8%13%14%15[O](C%12)[Mn]%12%18%11([O]=C(C)O[Mn]%11%19%20([O]%21CC%22(CC)C[O]%23[Mn]%24%25([O]%11C%22)([O]=C(C)O[Mn]%11%22%26([O]%27CC%28(CC)C[O]%29[Mn]([O]%11C%28)([O]=C(C)O8)(OC(C)=[O]%13)([O]%22(C)[Mn]8%11%27%29OCC(CC)(CO8)CO%11)[O]%15[Mn]([n]8cc[nH]c8)([O]%18%20)[O]%25%26)[O]=C(C)O%24)[O]%19(C)[Mn]8%11%21%23[O]=C(C)O[Mn]([O]4C)([O]5C)([O]=C(C)O7)([O]8C)[O]%11C)[O]=C(C)O%12)[O]%10%14C)([O]1C)[O]3C)([O]%16C)[O]%17C)[O]=C(C)O2)[O]69C.CO.CO
Title of publication	Synthesis, Structure, and Magnetic Properties of a [Mn22] Wheel-like Single-Molecule Magnet
Authors of publication	Muralee Murugesu; James Raftery; Wolfgang Wernsdorfer; George Christou; Euan K. Brechin
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4203 - 4209
a	25.229 ± 0.013 Å
b	20.655 ± 0.01 Å
c	33.56 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	17488 ± 15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.2461
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2747
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
179151 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/12.	4311251.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311251.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311251.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.	4311251.cif
2746	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311251 via cif-deposit CGI script.	4311251.cif