Crystallography Open Database

Information card for entry 7021179

Preview

Coordinates	7021179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H36 Cl3 Cu2 N8 O13
Calculated formula	C30 H36 Cl3 Cu2 N8 O13
SMILES	c1cccc2[n]1[Cu]13[n]4c(C[NH]3CCC[NH]1C2)cccc4.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.c1cccc2C[NH]3CCC[NH]4Cc5[n](cccc5)[Cu]34[n]12.[O-]Cl(=O)(=O)=O
Title of publication	Nitric oxide reactivity of Cu(ii) complexes of tetra- and pentadentate ligands: structural influence in deciding the reduction pathway.
Authors of publication	Kumar, Pankaj; Kalita, Apurba; Mondal, Biplab
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	16
Pages of publication	5731 - 5739
a	13.6944 ± 0.0004 Å
b	26.3827 ± 0.0008 Å
c	11.2946 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4080.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1461
Residual factor for significantly intense reflections	0.1303
Weighted residual factors for significantly intense reflections	0.3822
Weighted residual factors for all reflections included in the refinement	0.394
Goodness-of-fit parameter for all reflections included in the refinement	1.664
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
179916 (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 7/02/11.	7021179.cif
86123	2013-05-09	cif/ Adding structures of 7021178, 7021179, 7021180, 7021181 via cif-deposit CGI script.	7021179.cif