Crystallography Open Database

Information card for entry 4326512

Preview

Coordinates	4326512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H80 Cu2 N5 O19.5
Calculated formula	C82 H80 Cu2 N5 O19.5
Title of publication	Syntheses and Characterization of Copper(II) Carboxylate Dimers Formed from Enantiopure Ligands Containing a Strong π...π Stacking Synthon: Enantioselective Single-Crystal to Single-Crystal Gas/Solid-Mediated Transformations
Authors of publication	Daniel L. Reger; Jacob J. Horger; Agota Debreczeni; Mark D. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10225 - 10240
a	17.7756 ± 0.0012 Å
b	18.5085 ± 0.0013 Å
c	22.727 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	7477.2 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.1949
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	4326512.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326512.cif
48792	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326512 via cif-deposit CGI script.	4326512.cif