Crystallography Open Database

Information card for entry 7011103

Preview

Coordinates	7011103.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis[(dimethylsulfoxide)(ethanol)copper(II){N,N'-bis[5-(2-Pyridyl) -4H-pyrazole-3-carbonyl]-1,2-diaminoethane(2-)}] tetrapicrate
Formula	C72 H64 Cu4 N28 O36 S2
Calculated formula	C72 H64 Cu4 N28 O36 S2
SMILES	CS(C)=[O][Cu]123[n]4c(cccc4)c4cc5C6NCCNC7c8cc9c%10cccc[n]%10[Cu]%10%11([OH]CC)[n]%12c(C(NCCNC(c%13cc%14c%15cccc[n]%15[Cu]([OH]CC)(n5[n]14)([n]%14n2%13)[O]=6)=[O]3)=[O]%11)cc1c2cccc[n]2[Cu]([O]=S(C)C)(n%121)([n]8n9%10)[O]=7.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Control of molecular topology by stereochemical preferences of metal ions: double helical versus side-by-side structures in tetranuclear copper(II) and nickel(II) complexes
Authors of publication	Roland Krämer; Igor O. Fritsky; Hans Pritzkow; Larisa A. Kovbasyuk
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	7
Pages of publication	1307 - 1314
a	14.3249 ± 0.0007 Å
b	20.6484 ± 0.001 Å
c	29.4737 ± 0.0014 Å
α	90°
β	100.531 ± 0.001°
γ	90°
Cell volume	8571.1 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7011103.cif
179815	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/11.	7011103.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011103.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011103.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011103.cif