Crystallography Open Database

Information card for entry 4309541

Preview

Coordinates	4309541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C150 H174 Cl8 Mn12 N2 O50
Calculated formula	C146 H158 Mn12 N2 O50
SMILES	C1(c2ccccc2)=[O][Mn]234([OH2])OC(=[O][Mn]567(O1)[O]2[Mn]1289[O]5[Mn]5%10([O]=C(O6)c6ccccc6)(OC(c6ccccc6)=[O]7)[O]=C(c6ccccc6)O[Mn]67%11([O]%10[Mn]%10%12([O]2[Mn]2%13%14([O]%15[Mn]%16([OH2])([O]=C(c%17ccccc%17)O[Mn]%17%18%15([O]=C(O%16)c%15ccccc%15)[O]2[Mn]2%15([O]=C(O%17)c%16ccccc%16)(OC(c%16ccccc%16)=[O]%18)[O]=C(c%16ccccc%16)O[Mn]%16%17([O]3[Mn]([O]1%13)([O]2%16)(O%14)([O]=C(c1ccccc1)O%17)[O]8C)([O]=C(c1ccccc1)O%15)OC(c1ccccc1)=[O]4)([O]7%10)[O]=C(O%11)c1ccccc1)[O]%12C)(O9)[O]=C(c1ccccc1)O6)[O]=C(c1ccccc1)O5)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.O.[N+](CCCC)(CCCC)(CCCC)CCCC.O
Title of publication	[Mn12O12(OMe)2(O2CPh)16(H2O)2]2- Single-Molecule Magnets and Other Manganese Compounds from a Reductive Aggregation Procedure
Authors of publication	Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6324 - 6338
a	25.4765 ± 0.0014 Å
b	20.933 ± 0.0011 Å
c	31.2061 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	16642.2 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.1254
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
179133 (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 4/30/95.	4309541.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309541.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309541.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4309541.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.	4309541.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).	4309541.cif