Crystallography Open Database

Information card for entry 7112796

Preview

Coordinates	7112796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 Cl3 Dy F18 N4 O10
Calculated formula	C36 H32 Cl3 Dy F18 N4 O10
SMILES	C1(C)(C)C(C)(C)N(=C2c3cccc(c3)C3[N](C(C(C)(C)N=3=O)(C)C)=[O][Dy]345([O]=[N]12)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O3)(OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O5)=O.C(Cl)(Cl)Cl
Title of publication	Single molecule magnet behaviour in robust dysprosium-biradical complexes.
Authors of publication	Bernot, Kevin; Pointillart, Fabrice; Rosa, Patrick; Etienne, Mael; Sessoli, Roberta; Gatteschi, Dante
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6458 - 6460
a	12.187 ± 0.0004 Å
b	13.163 ± 0.0004 Å
c	31.581 ± 0.0011 Å
α	90.001 ± 0.0014°
β	79.831 ± 0.0015°
γ	76.741 ± 0.0014°
Cell volume	4849.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
180241 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27.	7112796.cif
112093	2014-04-29	cif/ Adding structures of 7112796 via cif-deposit CGI script.	7112796.cif