Crystallography Open Database

Information card for entry 4339931

Preview

Coordinates	4339931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H44.97 Cu3 F3 N6 Na O9 S
Calculated formula	C31 H44.968 Cu3 F3 N6 Na O9 S
SMILES	c1cccc2C3(C)CN(C(=O)C)[Cu]45[Cu]67([Cu]84([n]4ccccc4C(CN5C(=O)C)(C)C[N]8=C(C)O7)OC(=[N]6C3)C)[n]12.C(F)(F)(F)S(=O)(=O)[O-].[Na+].C1CCCO1.O
Title of publication	Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds.
Authors of publication	Yang, Lei; Powell, Douglas R.; Klein, Eric L.; Grohmann, Andreas; Houser, Robert P.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	6831 - 6833
a	12.633 ± 0.003 Å
b	19.231 ± 0.005 Å
c	15.626 ± 0.005 Å
α	90°
β	93.685 ± 0.009°
γ	90°
Cell volume	3788.4 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.123
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179502 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/99.	4339931.cif
117622	2014-06-15	cif/ Adding structures of 4339929, 4339930, 4339931 via cif-deposit CGI script.	4339931.cif