Crystallography Open Database

Information card for entry 4303176

Preview

Coordinates	4303176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 Cu2 F12 N6 O4 P2 S2
Calculated formula	C44 H48 Cu2 F12 N6 O2 P2 S2
SMILES	[Cu]12345[S](c6c7[O]2[Cu]289([S](C)c%10c([O]12)c(C[N]5(CCc1[n]4cccc1)Cc1[n]3cccc1)cc(c%10)C)[n]1c(cccc1)C[N]9(CCc1[n]8cccc1)Cc7cc(c6)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Mononuclear and Polynuclear Copper(II) Complexes Derived from Pyridylalkylaminomethylphenol Polypodal Ligands
Authors of publication	Jorge Manzur; Hector Mora; Andrés Vega; Diego Venegas-Yazigi; Miguel A. Novak; José Ricardo Sabino; Verónica Paredes-García; Evgenia Spodine
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	8845 - 8855
a	12.8364 ± 0.0011 Å
b	19.5117 ± 0.0016 Å
c	21.4151 ± 0.0018 Å
α	90°
β	105.061 ± 0.002°
γ	90°
Cell volume	5179.4 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179069 (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 4/30/31.	4303176.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303176.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303176.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.	4303176.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303176.cif