Crystallography Open Database

Information card for entry 7006757

Preview

Coordinates	7006757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H58 Cu2 F6 N4 O12 S2
Calculated formula	C58 H58 Cu2 F6 N4 O12 S2
SMILES	c1cccc2CNC(C(c3ccccc3)(c3ccccc3)c3ccccc3)=[O][Cu]3([n]12)([O](C)[Cu]1([n]2ccccc2CNC(C(c2ccccc2)(c2ccccc2)c2ccccc2)=[O]1)([O]3C)[OH]C)[OH]C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Multinuclear copper complexes of pyridylmethylamide ligands.
Authors of publication	Pal Chaudhuri, Urmila; Whiteaker, Laura R.; Yang, Lei; Houser, Robert P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	15
Pages of publication	1902 - 1908
a	11.3265 ± 0.0008 Å
b	12.2802 ± 0.0008 Å
c	12.5623 ± 0.0009 Å
α	83.353 ± 0.001°
β	63.427 ± 0.001°
γ	70.64 ± 0.001°
Cell volume	1473.27 ± 0.18 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0269
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179771 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/67.	7006757.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006757.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006757.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.	7006757.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006757.cif