Crystallography Open Database

Information card for entry 4302546

Preview

Coordinates	4302546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	copperphosphonate
Formula	C41 H48 Cl2 Cu3 N6 O16 P2
Calculated formula	C41 H48 Cl2 Cu3 N6 O16 P2
SMILES	[Cu]12([n]3c(c4[n]2cccc4)cccc3)([O]=P2(O[Cu]3([n]4c(c5[n]3cccc5)cccc4)[O]=P(O1)(O[Cu]1(O2)([OH2])[n]2ccccc2c2[n]1cccc2)C1CCCC1)C1CCCC1)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Tri-, Tetra-, and Hexanuclear Copper(II) Phosphonates Containing N-Donor Chelating Ligands: Synthesis, Structure, Magnetic Properties, and Nuclease Activity
Authors of publication	Vadapalli Chandrasekhar; Tapas Senapati; E. Carolina Sañudo; R. Clérac
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	6192 - 6204
a	11.277 ± 0.005 Å
b	21.956 ± 0.005 Å
c	19.038 ± 0.005 Å
α	90 ± 0.005°
β	101.683 ± 0.005°
γ	90 ± 0.005°
Cell volume	4616 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179063 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/25.	4302546.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302546.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302546.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4302546.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302546.cif