Crystallography Open Database

Information card for entry 7009030

Preview

Coordinates	7009030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Cu4 N8 O6
Calculated formula	C44 H40 Cu4 N8 O6
SMILES	[Cu]123[N](=Cc4c(O2)cccc4)CC2=[O]1[Cu]1(Oc4c(C=[N]1C2)cccc4)[n]1n3c(C)c(c1C)c1c(n2[Cu]34Oc5ccccc5C=[N]4CC4=[O]3[Cu]3([N](C4)=Cc4ccccc4O3)[n]2c1C)C
Title of publication	Tetranuclear copper(II) complexes incorporating short and long metal‒metal separations: synthesis, structure and magnetism †
Authors of publication	Kruger, Paul E.; Moubaraki, Boujemaa; Fallon, Gary D.; Murray, Keith S.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	5
Pages of publication	713
a	18.63 ± 0.002 Å
b	12.459 ± 0.001 Å
c	9.319 ± 0.001 Å
α	81.546 ± 0.008°
β	86.965 ± 0.006°
γ	76.897 ± 0.008°
Cell volume	2083.4 ± 0.4 Å³
Cell temperature	293.2 K
Ambient diffraction temperature	293.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for all reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections	1.761
Goodness-of-fit parameter for all reflections included in the refinement	1.578
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	7009030.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009030.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009030.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009030.cif