Crystallography Open Database

Information card for entry 7113375

Preview

Coordinates	7113375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H34 Cl2 Cu N4
Calculated formula	C18 H34 Cl2 Cu N4
SMILES	Cl[Cu]12(Cl)[N]34[C@@H]5[N]2(CCN2[C@@H]5[N]1(CC3)[C@@H](CC2(C)C)C)[C@H](CC4(C)C)C.Cl[Cu]12(Cl)[N]34[C@H]5[N]2(CCN2[C@H]5[N]1(CC3)[C@H](CC2(C)C)C)[C@@H](CC4(C)C)C
Title of publication	Rigidity extremes in coordination chemistry: a fine energetic balance in the isolation of a trapped ligand inversion intermediate.
Authors of publication	May, Caleb M.; Archibald, Stephen J.; Bridgeman, Adam J.; Empson, Christopher J.; Hubin, Timothy J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	16
Pages of publication	1880 - 1881
a	8.525 ± 0.0008 Å
b	18.9082 ± 0.0017 Å
c	12.7881 ± 0.0013 Å
α	90°
β	97.997 ± 0.008°
γ	90°
Cell volume	2041.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.064
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	0.853
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
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113375.cif
114607	2014-05-28	cif/ Adding structures of 7113375 via cif-deposit CGI script.	7113375.cif