Crystallography Open Database

Information card for entry 7153063

Preview

Coordinates	7153063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H88 Cu4 Fe2 N4 P4 S4
Calculated formula	C56 H88 Cu4 Fe2 N4 P4 S4
Title of publication	A thiocyanato-bridged copper(i) cubane complex and its application in palladium-catalyzed Sonogashira coupling of aryl halides.
Authors of publication	Trivedi, Manoj; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	36
Pages of publication	12849 - 12852
a	32.822 ± 0.003 Å
b	32.088 ± 0.002 Å
c	21.1255 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	22249 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
180316 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153063.cif
88053	2013-08-28	cif/7/15/ (saulius@koala.ibt.lt) Splitting entry 7153062.cif in two (it originally contained two structures), and fixing the Hall symbol in the new 7153063.cif file, in the same way as it was fixed in the first structure of 7153062.cif. The two files contain measurements at different temperatures.	7153063.cif