Crystallography Open Database

Information card for entry 1513118

Preview

Coordinates	1513118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H76 N6 O28 Zn3
Calculated formula	C94 H76 N6 O28 Zn3
SMILES	[Zn]12([O]=C(O[Zn]3([O]1C(=O)CCN1C(=O)c4c5c(C1=O)cccc5ccc4)([O]=C(O3)CCN1C(=O)c3c4c(C1=O)cccc4ccc3)[OH]C)CCN1C(=O)c3cccc4c3c(C1=O)ccc4)([OH]C)(OC(=[O][Zn]1([O]2C(=O)CCN2C(=O)c3c4c(C2=O)cccc4ccc3)([O]=C(O1)CCN1C(=O)c2c3c(C1=O)cccc3ccc2)[OH]C)CCN1C(=O)c2c3c(C1=O)cccc3ccc2)[OH]C
Title of publication	Synthesis and structure of a zinc(II)-carboxylate trimer containing the π···π stacking, 1,8-naphthalimide synthon: A supramolecular metal‒organic framework
Authors of publication	Daniel L. Reger; Agota Debreczeni; Mark D. Smith
Journal of publication	Inorganica Chimica Acta
Year of publication	2010
Journal volume	364
Journal issue	1
Pages of publication	10 - 15
a	11.326 ± 0.0006 Å
b	23.2384 ± 0.0013 Å
c	15.5072 ± 0.0008 Å
α	90°
β	101.858 ± 0.001°
γ	90°
Cell volume	3994.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513118.cif
91707	2013-12-13	cif/ Adding structures of 1513118 via cif-deposit CGI script.	1513118.cif