Crystallography Open Database

Information card for entry 4509168

Preview

Coordinates	4509168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H39 Cl Mn3 N3 O14
Calculated formula	C30 H39 Cl Mn3 N3 O14
SMILES	C1(=[N]2O[Mn]34(Oc5c(C(=[N]4O[Mn]46(Oc7c(C(=[N]6O[Mn]2(Oc2c1cccc2)([O]34)[OH]C)CC)cccc7)[OH]C)CC)cccc5)[OH]C)CC.[O-]Cl(=O)(=O)=O
Title of publication	Supramolecular Entanglement from Interlocked Molecular Nanomagnets
Authors of publication	Stoumpos, Constantinos C.; Inglis, Ross; Karotsis, Georgios; Jones, Leigh F.; Collins, Anna; Parsons, Simon; Milios, Constantinos J.; Papaefstathiou, Giannis S.; Brechin, Euan K.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	24
a	13.3784 ± 0.0003 Å
b	13.3784 ± 0.0003 Å
c	34.0617 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	5279.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for all reflections	0.0679
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	0.8547
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509168.cif
97154	2014-01-29	cif/ Adding structures of 4509168, 4509169, 4509170 via cif-deposit CGI script.	4509168.cif