Crystallography Open Database

Information card for entry 7018267

Preview

Coordinates	7018267.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H80 Cu2 K2 N4 O2.5 S4
Calculated formula	C86 H80 Cu2 K2 N4 O2.5 S4
Title of publication	A copper thiolate centre for electron transfer: mononuclear vs. dinuclear complexes.
Authors of publication	Gennari, Marcello; Pécaut, Jacques; Collomb, Marie-Noëlle; Duboc, Carole
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	11
Pages of publication	3130 - 3133
a	15.7411 ± 0.0004 Å
b	14.8294 ± 0.0004 Å
c	32.7134 ± 0.0013 Å
α	90°
β	91.33 ± 0.003°
γ	90°
Cell volume	7634.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1498
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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.	7018267.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018267.cif
37704	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7018266, 7018267 via cif-deposit CGI script.	7018267.cif