Crystallography Open Database

Information card for entry 1514145

Preview

Coordinates	1514145.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Co(bpyPY2OH)(MeCN)(OTf)](OTf)
Formula	C27 H22 Co F6 N6 O7 S2
Calculated formula	C27 H22 Co F6 N6 O7 S2
SMILES	[Co]123(OS(=O)(=O)C(F)(F)F)([n]4ccccc4c4[n]1c(ccc4)C(O)(c1[n]2cccc1)c1[n]3cccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.N#CC
Title of publication	Towards a comprehensive understanding of visible-light photogeneration of hydrogen from water using cobalt(ii) polypyridyl catalysts
Authors of publication	Khnayzer, R. S.; Thoi, V. S.; Nippe, M.; King, A. E.; Jurss, J. W.; El Roz, K. A.; Long, J. R.; Chang, C. J.; Castellano, F. N.
Journal of publication	Energy & Environmental Science
Year of publication	2014
Journal volume	7
Journal issue	4
Pages of publication	1477
a	8.3555 ± 0.0005 Å
b	13.6865 ± 0.0008 Å
c	15.1917 ± 0.0008 Å
α	116.451 ± 0.002°
β	94.117 ± 0.002°
γ	90.678 ± 0.003°
Cell volume	1549.54 ± 0.16 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	0.0302
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	1514145.cif
108347	2014-03-30	cif/ Adding structures of 1514143, 1514144, 1514145, 1514146, 1514147, 1514148, 1514149 via cif-deposit CGI script.	1514145.cif