Crystallography Open Database

Information card for entry 7021067

Preview

Coordinates	7021067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H41 Cu N5 O12
Calculated formula	C22 H41 Cu N5 O12
SMILES	[Cu]1234[N]5(CCC[N]1(CC[N]2(CCC[N]3(CC5)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O4.N(=O)(=O)[O-].O
Title of publication	Copper(ii) chemistry of the functionalized macrocycle cyclam tetrapropionic acid.
Authors of publication	Comba, Peter; Emmerling, Franziska; Jakob, Maik; Kraus, Werner; Kubeil, Manja; Morgen, Michael; Pietzsch, Jens; Stephan, Holger
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	17
Pages of publication	6142 - 6148
a	17.319 ± 0.013 Å
b	15.007 ± 0.013 Å
c	21.514 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	5592 ± 8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2678
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.671
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
179915 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/10.	7021067.cif
86022	2013-05-09	cif/ Adding structures of 7021067, 7021068 via cif-deposit CGI script.	7021067.cif