Crystallography Open Database

Information card for entry 7201208

7201207 << 7201208 >> 7201209

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Coordinates	7201208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H64 Cu2 N14 O32 Tb2
Calculated formula	C46 H64 Cu2 N14 O32 Tb2
SMILES	N12=[O][Tb]345678([O]1[Cu]19%10[O]%11[Tb]%12%13%14%15([O](C)c%16cccc(c%11%16)[C@@H](C=2)[NH]9CC)([O]=N(=O)O%14)([O]=N(=O)O%15)([O](C)c2cccc(c2[O]%10%12)C=[N]1CC)[O]=N1[O]%13[Cu]29([N](=Cc%10cccc(c%10[O]42)[O]3C)CC)[NH]([C@@H](c2cccc([O]5C)c2[O]69)C=1)CC)(ON(=[O]7)=O)ON(=[O]8)=O.N(=O)(=O)C.O=N(=O)C.N(=O)(=O)C.N(=O)(=O)C.N12=[O][Tb]345678([O]1[Cu]19%10[O]%11[Tb]%12%13%14%15([O](C)c%16cccc(c%11%16)[C@H](C=2)[NH]9CC)([O]=N(=O)O%14)([O]=N(=O)O%15)([O](C)c2cccc(c2[O]%10%12)C=[N]1CC)[O]=N1[O]%13[Cu]29([N](=Cc%10cccc(c%10[O]42)[O]3C)CC)[NH]([C@H](c2cccc([O]5C)c2[O]69)C=1)CC)(ON(=[O]7)=O)ON(=[O]8)=O.N(=O)(=O)C.O=N(=O)C.N(=O)(=O)C.N(=O)(=O)C
Title of publication	Structural correlations between the crystal field and magnetic anisotropy of Ln‒Cu single-molecule magnets
Authors of publication	Kajiwara, Takashi; Takahashi, Kohei; Hiraizumi, Tomonari; Takaishi, Shinya; Yamashita, Masahiro
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2110
a	14.459 ± 0.003 Å
b	18.079 ± 0.004 Å
c	23.943 ± 0.005 Å
α	90°
β	99.718 ± 0.004°
γ	90°
Cell volume	6169 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	0.831
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
180343 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/12.	7201208.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201208.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201208.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.	7201208.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7201208.cif