Crystallography Open Database

Information card for entry 1513076

Preview

Coordinates	1513076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H74 Cu4 N6 O21
Calculated formula	C81 H73 Cu4 N6 O21
Title of publication	Synthesis and structure of a Cu4O4 cubane core complex from a carboxylate ligand containing a strong pi pi stacking supramolecular synthon
Authors of publication	Daniel L. Reger; Agota Debreczeni; Mark D. Smith
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	386
Pages of publication	102 - 108
a	28.108 ± 0.004 Å
b	27.934 ± 0.004 Å
c	28.988 ± 0.004 Å
α	90°
β	115.139 ± 0.003°
γ	90°
Cell volume	20605 ± 5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513076.cif
91671	2013-12-13	cif/ Adding structures of 1513076 via cif-deposit CGI script.	1513076.cif