Crystallography Open Database

Information card for entry 4320646

4320645 << 4320646 >> 4320647

Preview

Coordinates	4320646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140 H56 Cl4 Co F80 Mn12 O48
Calculated formula	C140 H48 Cl4 Co F80 Mn12 O48
SMILES	[Mn]12345[O]6[Mn]789%10[O]1[Mn]1%11%12%13[O]7[Mn]67%14([O]21)[O]=C(c1c(F)c(F)c(F)c(F)c1F)O[Mn]126%15[O]7[Mn]7([O]%14[Mn]%14%16([O]%11[Mn]%11%17([O]8[Mn]8([O]9[Mn]9%18([O]3[Mn]3([O]4[Mn]([O]%142)([O]=C(O3)c2c(F)c(F)c(F)c(F)c2F)(OC(=[O]6)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O1)c2c(F)c(F)c(F)c(F)c2F)[O]=C(O%18)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O9)c2c(F)c(F)c(F)c(F)c2F)OC(=[O]5)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O8)c2c(F)c(F)c(F)c(F)c2F)[OH2])([O]=C(O%11)c2c(F)c(F)c(F)c(F)c2F)(OC(=[O]%17)c2c(F)c(F)c(F)c(F)c2F)[O]=C(O%10)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O%12)c2c(F)c(F)c(F)c(F)c2F)OC(=[O]%16)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O%13)c2c(F)c(F)c(F)c(F)c2F)OC(=[O]7)c2c(F)c(F)c(F)c(F)c2F)([O]=C(O%15)c2c(F)c(F)c(F)c(F)c2F)([OH2])[OH2].[Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.ClCCl.ClCCl.CCCCCC
Title of publication	Effects of Paramagnetic Ferrocenium Cations on the Magnetic Properties of the Anionic Single-Molecule Magnet [Mn12O12(O2CC6F5)16(H2O)4]-
Authors of publication	Takayoshi Kuroda-Sowa; Matthew Lam; Arnold L. Rheingold; Christoph Frommen; William M. Reiff; Motohiro Nakano; Jae Yoo; A. L. Maniero; Louis-Claude Brunel; George Christou; David N. Hendrickson
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	6469 - 6480
a	17.8332 ± 0.0006 Å
b	26.2661 ± 0.0009 Å
c	36.0781 ± 0.0011 Å
α	90°
β	92.8907 ± 0.0003°
γ	90°
Cell volume	16877.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2565
Residual factor for significantly intense reflections	0.1569
Weighted residual factors for significantly intense reflections	0.3264
Weighted residual factors for all reflections included in the refinement	0.3687
Goodness-of-fit parameter for all reflections included in the refinement	1.828
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
179309 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/06.	4320646.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320646.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320646.cif
17842	2011-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4320646 via cif-deposit CGI script.	4320646.cif