Crystallography Open Database

Information card for entry 4327277

Preview

Coordinates	4327277.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu2((BzCN)3tacn)(u-OH)](ClO4)2(H2O)2
Chemical name	bis(1,4,7-tris-(3-tolunitrile)-1,4,7-triazacyclononane)-bis -(u2- hydroxo)-dicopper(II)-diperchlorate monohydrate dihydrate
Formula	C248 H263 Cl8 Cu8 N52 O49
Calculated formula	C248 H262.72 Cl8 Cu8 N52 O49
Title of publication	Synthesis, X-ray Crystal Structures, Magnetism, and Phosphate Ester Cleavage Properties of Copper(II) Complexes of N-Substituted Derivatives of 1,4,7-Triazacyclononane
Authors of publication	Matthew J. Belousoff; Martin B. Duriska; Bim Graham; Stuart R. Batten; Boujemaa Moubaraki; Keith S. Murray; Leone Spiccia
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Pages of publication	3746 - 3755
a	17.358 ± 0.004 Å
b	17.588 ± 0.004 Å
c	23.239 ± 0.005 Å
α	75.79 ± 0.03°
β	78.78 ± 0.03°
γ	88.31 ± 0.03°
Cell volume	6745 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1686
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179375 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/72.	4327277.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327277.cif
60993	2012-06-20	cif/ Adding structures of 4327277 via cif-deposit CGI script.	4327277.cif