Crystallography Open Database

Information card for entry 4126398

Preview

Coordinates	4126398.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Berkelium(III) iodate
Formula	Bk2 I6 O18
Calculated formula	Bk2 I6 O18
Title of publication	Departure from a Spherically Symmetric Ground State in a System with a Half-filled Shell: The Case Example of Berkelium(IV) Iodate.
Authors of publication	Silver, Mark A.; Cary, Samantha K.; Garza, Alejandro J.; Baumbach, Ryan E.; Arico, Alexandra A.; Galmin, Gregory A.; Chen, Kuan-Wen; Johnson, Jason A.; Wang, Jamie C.; Clark, Ronald J.; Chemey, Alexander; Eaton, Teresa M.; Marsh, Matthew L.; Seidler, Kevin; Galley, Shane S.; van de Burgt, Lambertus; Gray, Ashley L.; Hobart, David E.; Hanson, Kenneth; van Cleve, Shelley M.; Gendron, Frédéric; Autschbach, Jochen; Scuseria, Gustavo E.; Maron, Laurent; Speldrich, Manfred; Kögerler, Paul; Celis-Barros, Cristian; Paéz-Hernandéz, Dayán; Arratia-Perez, Ramiro; Ruf, Michael; Albrecht-Schmitt, Thomas E
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	8.7475 ± 0.0004 Å
b	5.9029 ± 0.0003 Å
c	15.0832 ± 0.0007 Å
α	90°
β	96.8723 ± 0.0008°
γ	90°
Cell volume	773.23 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.031
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.216
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
200890 (current)	2017-09-15	cif/ Adding structures of 4126398, 4126399 via cif-deposit CGI script.	4126398.cif