Crystallography Open Database

Information card for entry 4330444

Preview

Coordinates	4330444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H42 Cl2 Cu2 N4 O10
Calculated formula	C26 H42 Cl2 Cu2 N4 O10
SMILES	[Cu]123([O](c4ccccc4C[NH]2CC[N]1(CC)CC)[Cu]12(OCl(=O)(=O)=O)[O]3c3ccccc3C[NH]1CC[N]2(CC)CC)OCl(=O)(=O)=O
Title of publication	Insertion of a Hydroxido Bridge into a Diphenoxido Dinuclear Copper(II) Complex: Drastic Change of the Magnetic Property from Strong Antiferromagnetic to Ferromagnetic and Enhancement in the Catecholase Activity
Authors of publication	Apurba Biswas; Lakshmi Kanta Das; Michael G. B. Drew; Carmen Diaz; Ashutosh Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10111 - 10121
a	39.388 ± 0.002 Å
b	8.701 ± 0.0005 Å
c	18.2535 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6255.7 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P 21 c a
Hall space group symbol	P -2ac 2a
Residual factor for all reflections	0.1274
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
179407 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/04.	4330444.cif
79713	2013-04-05	cif/ Adding structures of 4330444 via cif-deposit CGI script.	4330444.cif