Crystallography Open Database

Information card for entry 1514319

Preview

Coordinates	1514319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H80 K2 N2 O16 W
Calculated formula	C49 H80 K2 N2 O16 W0.9882
Title of publication	Electrocatalytic CO2 reduction by M(bpy-R)(CO)4 (M = Mo, W; R = H, tBu) complexes. Electrochemical, spectroscopic, and computational studies and comparison with group 7 catalysts
Authors of publication	Clark, Melissa L.; Grice, Kyle A.; Moore, Curtis E.; Rheingold, Arnold L.; Kubiak, Clifford P.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	1894
a	29.9821 ± 0.0016 Å
b	15.8708 ± 0.0009 Å
c	11.837 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5632.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1851
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1514319.cif
109277	2014-04-10	cif/ Adding structures of 1514318, 1514319, 1514320, 1514321 via cif-deposit CGI script.	1514319.cif