Crystallography Open Database

Information card for entry 1515285

Preview

Coordinates	1515285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H91 B2 F8 N5 Ni O4 P4
Calculated formula	C62 H91 B2 F8 N5 Ni O4 P4
Title of publication	Formate oxidation via β-deprotonation in [Ni(PR2NR′2)2(CH3CN)]2+ complexes
Authors of publication	Seu, Candace S.; Appel, Aaron M.; Doud, Michael D.; DuBois, Daniel L.; Kubiak, Clifford P.
Journal of publication	Energy & Environmental Science
Year of publication	2012
Journal volume	5
Journal issue	4
Pages of publication	6480
a	19.9269 ± 0.001 Å
b	15.0019 ± 0.0008 Å
c	21.745 ± 0.0011 Å
α	90°
β	102.643 ± 0.0007°
γ	90°
Cell volume	6342.9 ± 0.6 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	1515285.cif
111065	2014-04-20	cif/ Adding structures of 1515285 via cif-deposit CGI script.	1515285.cif