Crystallography Open Database

Information card for entry 4308474

Preview

Coordinates	4308474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H124 Cl2 Mn18 N12 O66
Calculated formula	C90 H120 Cl2 Mn18 N12 O66
SMILES	C1(C)=[O][Mn]2345[O]6[Mn]789(O1)[O]=C(C)O[Mn]1%10%11([O]48)[n]4ccccc4CC[O]1[Mn]148%12[n]%13c(cccc%13)CC[O]4[Mn]4%13%14[O]=C(C)O[Mn]%15%16([n]%17c(CC[OH]%15)cccc%17)(OC(C)=[O]1)[O]=C(C)[O]3%10[Mn]6([O]=C(C)O9)([O]84%16)([O]7%11%12)[O]1[Mn]346[O]7[Mn]([O]=C(C)O2)(OC(C)=[O]6)([O]35)([OH2])[O]=C(C)O[Mn]237[O]=C(C)O[Mn]567([n]8c(CC[OH]6)cccc8)[O]=C(C)O[Mn]689([n]%10c(CC[O]36)cccc%10)[O]27[Mn]2367[O]=C(C)O[Mn]%10%11%12%15[O]=C(C)O[Mn]%16%17([O]2(C(=[O]5)C)[Mn]2([n]5c(CC[O]82)cccc5)([O]=C(C)O%10)([O]%12%16)[O]93%15)([O]6%11)[O]=C(C)O[Mn]23([O]=C(C)O%13)([OH2])[O]%17[Mn]1([O]=C(C)O2)([O]3%14)[O]47.N#CC.N#CC.N#CC.Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Single-Molecule Magnets: Structure and Properties of [Mn18O14(O2CMe)18(hep)4(hepH)2(H2O)2](ClO4)2 with Spin S= 13
Authors of publication	E. K. Brechin; E. C. Sañudo; W. Wernsdorfer; C. Boskovic; J. Yoo; D. N. Hendrickson; A. Yamaguchi; H. Ishimoto; T. E. Concolino; A. L. Rheingold; G. Christou
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	502 - 511
a	13.4785 ± 0.0003 Å
b	15.4119 ± 0.0004 Å
c	17.7509 ± 0.0004 Å
α	89.8405 ± 0.0008°
β	77.7478 ± 0.0007°
γ	66.4181 ± 0.0011°
Cell volume	3288.56 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2104
Residual factor for significantly intense reflections	0.1366
Weighted residual factors for significantly intense reflections	0.2982
Weighted residual factors for all reflections included in the refinement	0.346
Goodness-of-fit parameter for all reflections included in the refinement	1.851
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
179122 (current)	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 4/30/84.	4308474.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308474.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308474.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.	4308474.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).	4308474.cif