Crystallography Open Database

Information card for entry 1514529

Preview

Coordinates	1514529.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(bpy2py)(CH3CN)]1.5PF60.5BF4*Et2O
Formula	C33 H30.5 B0.5 F11 N7 Ni O0.5 P1.5
Calculated formula	C33 H30.5 B0.5 F11 N7 Ni O0.5 P1.5
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	11.605 ± 0.003 Å
b	26.456 ± 0.006 Å
c	12.584 ± 0.003 Å
α	90°
β	114.443 ± 0.003°
γ	90°
Cell volume	3517.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1423
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514529.cif
110174	2014-04-18	cif/ Adding structures of 1514528, 1514529, 1514530, 1514531, 1514532 via cif-deposit CGI script.	1514529.cif