Crystallography Open Database

Information card for entry 1514530

Preview

Coordinates	1514530.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu(bpy2py))2OTf*2CH3CN
Formula	C33 H27 Cu F6 N7 O6 S2
Calculated formula	C33 H27 Cu F6 N7 O6 S2
SMILES	FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.CC12c3cccc[n]3[Cu]34([n]5c1cccc5c1[n]4cccc1)[n]1c2cccc1c1[n]3cccc1.CC#N.CC#N
Title of publication	Catalytic proton reduction with transition metal complexes of the redox-active ligand bpy2PYMe
Authors of publication	Nippe, Michael; Khnayzer, Rony S.; Panetier, Julien A.; Zee, David Z.; Olaiya, Babatunde S.; Head-Gordon, Martin; Chang, Christopher J.; Castellano, Felix N.; Long, Jeffrey R.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3934
a	9.9247 ± 0.0006 Å
b	13.1783 ± 0.0008 Å
c	14.849 ± 0.0009 Å
α	66.577 ± 0.002°
β	80.638 ± 0.002°
γ	81.873 ± 0.002°
Cell volume	1752.01 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514530.cif
110174	2014-04-18	cif/ Adding structures of 1514528, 1514529, 1514530, 1514531, 1514532 via cif-deposit CGI script.	1514530.cif