Crystallography Open Database

Information card for entry 7052908

Preview

Coordinates	7052908.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(bis(mu-(R)-2-amino-butan-1-olato-kappaN,O:O)-dibromido- dicopper(ii))-(bis((R)-2-amino-butan-1-ol-kappaN,O)-dibromido- copper(ii))-(((R)-2-amino-butan-1-ol-kappaN,O)-dibromido-methanol- copper(ii))
Chemical name	Bis[bis(μ-(R)-2-amino-butan-1-olato-κN,O:O)-dibromido-dicopper(II)]- [bis((R)-2-amino-butan-1-ol-κN,O)-dibromido-copper(II)]- [((R)-2-amino-butan-1-ol-κN,O)-dibromido-methanol-copper(II)]
Formula	C29 H77 Br8 Cu6 N7 O8
Calculated formula	C29 H77 Br8 Cu6 N7 O8
SMILES	[Cu]12([O](C[C@@H](CC)[NH2]1)[Cu]1(Br)[O]2C[C@@H](CC)[NH2]1)Br.Br[Cu]12(Br)([OH]C[C@@H](CC)[NH2]1)[OH]C[C@@H](CC)[NH2]2.[Cu]12([O](C[C@@H](CC)[NH2]1)[Cu]1(Br)[O]2C[C@@H](CC)[NH2]1)Br.[Cu]1(Br)(Br)([OH]C[C@@H](CC)[NH2]1)[OH]C
Title of publication	Hydrophobic-exterior layer structures and magnetic properties of trinuclear copper complexes with chiral amino alcoholate ligands
Authors of publication	Maclaren, Jana K.; Sanchiz, Joaquín; Gili, Pedro; Janiak, Christoph
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	8
Pages of publication	1596
a	10.27 ± 0.0017 Å
b	12.8186 ± 0.0016 Å
c	20.588 ± 0.003 Å
α	90°
β	93.281 ± 0.008°
γ	90°
Cell volume	2705.9 ± 0.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
180083 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/29.	7052908.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052908.cif
64376	2012-08-12	cif/ Adding structures of 7052906, 7052907, 7052908, 7052909, 7052910 via cif-deposit CGI script.	7052908.cif