Crystallography Open Database

Information card for entry 1504407

Preview

Coordinates	1504407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 Cu2 N4 O6
Calculated formula	C6 H16 Cu2 N4 O6
SMILES	C1CC[NH2][Cu]23([O]1[Cu]14([NH2]CCC[O]21)ON=[O]4)ON=[O]3
Title of publication	A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions.
Authors of publication	Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	38
Pages of publication	9050 - 9067
a	8.3395 ± 0.0003 Å
b	8.5023 ± 0.0003 Å
c	17.1507 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1216.07 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.038
Residual factor for significantly intense reflections	0.021
Weighted residual factors for all reflections included in the refinement	0.029
Goodness-of-fit parameter for all reflections included in the refinement	1.618
Diffraction radiation probe	x-ray
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.	1504407.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504407.cif
42020	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504407, 1504408, 1504409, 1504410 via cif-deposit CGI script.	1504407.cif