Crystallography Open Database

Information card for entry 4307738

Preview

Coordinates	4307738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 Cl2 Cu N6 O6
Calculated formula	C30 H46 Cl2 Cu N6 O6
SMILES	[Cu]1234([n]5c(c(c(c(c5)C)OC)C)[C@@H](C(C)(C)[OH]3)n3ccc[n]13)[n]1c([C@H](C(C)(C)[OH]4)n3ccc[n]23)c(c(c(c1)C)OC)C.[Cl-].O.[Cl-].O
Title of publication	A New Chiral N,N',O-Donor Heteroscorpionate Ligand. Structures of Ni2+, Cu2+, Zn2+ Complexes and Study of Solution Equilibria by Means of 1H NMR/UV-Vis Titrations and EXSY NMR Spectroscopy
Authors of publication	Marcello Gennari; Matteo Tegoni; Maurizio Lanfranchi; Maria Angela Pellinghelli; Luciano Marchiò
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3367 - 3377
a	14.037 ± 0.008 Å
b	18.297 ± 0.006 Å
c	13.928 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3577 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1291
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179115 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/77.	4307738.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307738.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307738.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4307738.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.	4307738.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307738.cif