Crystallography Open Database

Information card for entry 4106282

Preview

Coordinates	4106282.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(PY5Me2)Zn(H2O)](OTf)2
Formula	C31 H27 F6 N5 O7 S2 Zn
Calculated formula	C31 H27 F6 N5 O7 S2 Zn
SMILES	[Zn]1234([OH2])[n]5c(cccc5)C(C)(c5[n]1c(ccc5)C(C)(c1[n]2cccc1)c1[n]3cccc1)c1[n]4cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Molecular Cobalt Pentapyridine Catalysts for Generating Hydrogen from Water
Authors of publication	Yujie Sun; Julian P. Bigi; Nicholas A. Piro; Ming Lee Tang; Jeffrey R. Long; Christopher J. Chang
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9212 - 9215
a	12.5328 ± 0.0005 Å
b	12.686 ± 0.0005 Å
c	14.0939 ± 0.0006 Å
α	90.454 ± 0.002°
β	116.072 ± 0.002°
γ	119.587 ± 0.002°
Cell volume	1676.2 ± 0.14 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	0.0401
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178808 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106282.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106282.cif
53080	2012-04-17	cif/ Adding structures of 4106282 via cif-deposit CGI script.	4106282.cif