Crystallography Open Database

Information card for entry 7024313

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Coordinates	7024313.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hexaaquacopper(ii) catena-dodekakis(mu-Pyridine-2(1H)-thione- k2S:S)-hexacopper(i) di(sulphate) - water (1/4)
Chemical name	hexaaquacopper(II) catena-dodekakis(mu-Pyridine-2(1H)-thione-k2S:S)- hexacopper(i) di(sulphate) - water (1/4)
Formula	C60 H80 Cu7 N12 O26 S16
Calculated formula	C60 H80 Cu7 N12 O26 S16
Title of publication	Dynamic combinatorial chemistry in a solvothermal process of Cu(I,II) and organosulfur ligands.
Authors of publication	Delgado, Salomé; Santana, Adriano; Castillo, Oscar; Zamora, Félix
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	9
Pages of publication	2280 - 2287
a	14.763 ± 0.0013 Å
b	20.5969 ± 0.0017 Å
c	29.11 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8851.5 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179948 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/43.	7024313.cif
92387	2014-01-12	cif/ Adding structures of 7024312, 7024313, 7024314 via cif-deposit CGI script.	7024313.cif