Crystallography Open Database

Information card for entry 7041058

Preview

Coordinates	7041058.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Compound 1
Formula	C32 H32 Cu3 N9 O17 Tb
Calculated formula	C32 H32 Cu3 N9 O17 Tb
SMILES	[Tb]1234567([O]8[Cu]9%10[N]%11=Cc%12c8c8[O]1[Cu]1%13([N](=Cc8cc%12)CC[N]1=Cc1c([O]2%13)c2[O]3[Cu]38[N](=Cc2cc1)CC[N]3=Cc1c([O]48)c([O]59)c(cc1)C=[N]%10CC%11)[OH]C)(ON(=[O]6)=O)ON(=[O]7)=O.N(=O)(=O)[O-].CO
Title of publication	Macrocyclic {3d-4f} SMMs as building blocks for 1D-polymers: selective bridging of 4f ions by use of an O-donor ligand.
Authors of publication	Dhers, Sébastien; Feltham, Humphrey L. C.; Rouzières, Mathieu; Clérac, Rodolphe; Brooker, Sally
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	45
Pages of publication	18089 - 18093
a	10.3774 ± 0.0012 Å
b	10.9073 ± 0.0013 Å
c	17.1427 ± 0.0019 Å
α	91.742 ± 0.005°
β	93.68 ± 0.005°
γ	106.816 ± 0.005°
Cell volume	1851.1 ± 0.4 Å³
Cell temperature	92 ± 2 K
Ambient diffraction temperature	92 ± 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	0.0601
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
190145 (current)	2017-01-09	cif/ Updating files of 7041057, 7041058 Original log message: Adding full bibliography for 7041057--7041058.cif.	7041058.cif
187675	2016-10-29	cif/ Adding structures of 7041057, 7041058 via cif-deposit CGI script.	7041058.cif