Crystallography Open Database

Information card for entry 7212625

Preview

Coordinates	7212625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 Cu F6 N8 P S4
Calculated formula	C44 H40 Cu F6 N8 P S4
SMILES	c1([nH]c(ccc1)c1nc(C)ccc1)=[S][Cu]([S]=c1[nH]c(ccc1)c1nc(ccc1)C)([S]=c1cccc(c2cccc(n2)C)[nH]1)[S]=c1[nH]c(ccc1)c1nc(ccc1)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Redox addressable ligands in copper(i) coordination chemistry: thione and oligosulfide-bridged 6-methyl-2,2′-bipyridines
Authors of publication	Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Zampese, Jennifer A.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2928
a	13.7648 ± 0.0002 Å
b	13.7648 ± 0.0002 Å
c	23.6808 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4486.79 ± 0.15 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for all reflections	0.0601
Weighted residual factors for significantly intense reflections	0.0304
Weighted residual factors for all reflections included in the refinement	0.0304
Goodness-of-fit parameter for all reflections included in the refinement	1.0384
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.	7212625.cif
93179	2014-01-12	cif/ Adding structures of 7212620, 7212621, 7212622, 7212623, 7212624, 7212625 via cif-deposit CGI script.	7212625.cif