Crystallography Open Database

Information card for entry 4328017

Preview

Coordinates	4328017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H56 Cl4 Cu2 N8 O16
Calculated formula	C78 H56 Cl4 Cu2 N8 O16
Title of publication	Copper(II) Carboxylate Dimers Prepared from Ligands Designed to Form a Robust π...π Stacking Synthon: Supramolecular Structures and Molecular Properties
Authors of publication	Daniel L. Reger; Agota Debreczeni; Mark D. Smith; Julia Jezierska; Andrew Ozarowski
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1068 - 1083
a	10.5476 ± 0.0005 Å
b	11.9372 ± 0.0005 Å
c	14.8309 ± 0.0007 Å
α	77.983 ± 0.001°
β	74.524 ± 0.001°
γ	82.625 ± 0.001°
Cell volume	1754.94 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0589
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179383 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328017.cif
76961	2013-03-22	cif/ Adding structures of 4328017 via cif-deposit CGI script.	4328017.cif