Crystallography Open Database

Information card for entry 7212547

Preview

Coordinates	7212547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H36 Cu2 N12 O16
Calculated formula	C16 H36 Cu2 N12 O16
SMILES	C12(CC(=O)O[Cu]345[O]2[Cu]25(OC(=O)C1)OC(=O)CC(CC(=O)O3)(C(=O)[O-])[O]42)C(=O)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O
Title of publication	Pressure-induced switching in a copper(ii) citrate dimer
Authors of publication	Galloway, Kyle W.; Moggach, Stephen A.; Parois, Pascal; Lennie, Alistair R.; Warren, John E.; Brechin, Euan K.; Peacock, Robert D.; Valiente, Rafael; González, Jesús; Rodríguez, Fernando; Parsons, Simon; Murrie, Mark
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	2516
a	11.52 ± 0.0004 Å
b	14.4315 ± 0.0007 Å
c	18.012 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2994.5 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0576
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for all reflections	0.1091
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	0.9194
Diffraction radiation wavelength	0.4754 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180456 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25.	7212547.cif
93087	2014-01-12	cif/ Adding structures of 7212547, 7212548, 7212549, 7212550 via cif-deposit CGI script.	7212547.cif