Crystallography Open Database

Information card for entry 4329129

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Structure parameters

Common name	compound 2
Formula	C44 H56 Cl2 Cu2 N4 O16 S4
Calculated formula	C44 H56 Cl2 Cu2 N4 O16 S4
Title of publication	Dinuclear Cu(II) Complexes of Isomeric Bis-(3-acetylacetonate)benzene Ligands: Synthesis, Structure, and Magnetic Properties
Authors of publication	Marzio Rancan; Alessandro Dolmella; Roberta Seraglia; Simonetta Orlandi; Silvio Quici; Lorenzo Sorace; Dante Gatteschi; Lidia Armelao
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5409 - 5416
a	12.334 ± 0.0006 Å
b	13.2732 ± 0.0005 Å
c	18.3581 ± 0.001 Å
α	78.327 ± 0.004°
β	81.739 ± 0.004°
γ	64.461 ± 0.004°
Cell volume	2650.3 ± 0.2 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.2164
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329129.cif
179394	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 4/32/91.	4329129.cif
78169	2013-04-01	cif/ Adding structures of 4329129 via cif-deposit CGI script.	4329129.cif