Crystallography Open Database

Information card for entry 7011104

Preview

Coordinates	7011104.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis[di(aqua)copper(II){N,N'-bis[5-(2-Pyridyl)-4H-pyrazole-3-carbonyl]-1,2 -diaminoethane(2-)}] tetranitrate tetrahydrate
Formula	C120 H153 Cu12 N60 O76.5
Calculated formula	C120 H126 Cu12 N60 O76.46
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	29.828 ± 0.004 Å
b	29.828 ± 0.004 Å
c	33.759 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	26012 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7011104.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011104.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011104.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011104.cif