Crystallography Open Database

Information card for entry 4346948

Preview

Coordinates	4346948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H78 Co F12 N6 O P2
Calculated formula	C57 H78 Co F12 N6 O P2
Title of publication	Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study.
Authors of publication	England, Jason; Bill, Eckhard; Weyhermüller, Thomas; Neese, Frank; Atanasov, Mihail; Wieghardt, Karl
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	24
Pages of publication	12002 - 12018
a	20.3973 ± 0.0012 Å
b	26.0964 ± 0.001 Å
c	11.3912 ± 0.0009 Å
α	90°
β	101.956 ± 0.009°
γ	90°
Cell volume	5932 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0766
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
232080 (current)	2019-11-23	cif/ Adding structures of 4346944, 4346945, 4346946, 4346947, 4346948, 4346949, 4346950, 4346951, 4346952 via cif-deposit CGI script.	4346948.cif