Crystallography Open Database

Information card for entry 4302547

Preview

Coordinates	4302547.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Copperphosphonate
Formula	C54 H70 Cl4 Cu4 N12 O10 P2
Calculated formula	C54 H70 Cl4 Cu4 N12 O10 P2
SMILES	C1CCC(C1)P12=[O][Cu]34([n]5c(Nc6[n]3cccc6)cccc5)[O](P3(C5CCCC5)=[O][Cu]56([n]7ccccc7Nc7[n]6cccc7)[O]1[Cu]1([n]6ccccc6Nc6[n]1cccc6)(O3)[Cl]5)[Cu]1([n]3ccccc3Nc3[n]1cccc3)(O2)[Cl]4.OC.OC.[Cl-].OC.OC.[Cl-]
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	9.736 ± 0.005 Å
b	12.313 ± 0.005 Å
c	14.588 ± 0.005 Å
α	103.858 ± 0.005°
β	105.855 ± 0.005°
γ	95.954 ± 0.005°
Cell volume	1606.3 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1196
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.2142
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4302547.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4302547.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4302547.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.	4302547.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4302547.cif