Crystallography Open Database

Information card for entry 7706027

Preview

Coordinates	7706027.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(Py5OH)Cl]PF6
Formula	C27 H21 Cl F6 N5 Ni O2 P
Calculated formula	C27 H21 Cl F6 N5 Ni O2 P
Title of publication	Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework.
Authors of publication	Boniolo, Manuel; Chernev, Petko; Cheah, Mun Hon; Heizmann, Philipp A.; Huang, Ping; Shylin, Sergii I.; Salhi, Nessima; Hossain, Md Kamal; Gupta, Arvind K.; Messinger, Johannes; Thapper, Anders; Lundberg, Marcus
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	2
Pages of publication	660 - 674
a	8.6326 ± 0.0005 Å
b	22.3707 ± 0.0016 Å
c	16.5568 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3197.4 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	39
Hermann-Mauguin space group symbol	A e m 2
Hall space group symbol	A 2 -2b
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
261668 (current)	2021-02-05	cif/ Updating files of 7706025, 7706026, 7706027 Original log message: Adding full bibliography for 7706025--7706027.cif.	7706027.cif
259803	2020-12-11	cif/ Adding structures of 7706025, 7706026, 7706027 via cif-deposit CGI script.	7706027.cif