Crystallography Open Database

Information card for entry 7122389

Preview

Coordinates	7122389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Cl3 N5 O9 Pu
Calculated formula	C10 H12 Cl3 N5 O9 Pu
Title of publication	Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding.
Authors of publication	Surbella, Robert G.; Ducati, Lucas C.; Autschbach, Jochen; Pellegrini, Kristi L.; McNamara, Bruce K.; Schwantes, Jon M.; Cahill, Christopher L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	85
Pages of publication	12014 - 12017
a	17.2683 ± 0.0014 Å
b	7.7622 ± 0.0006 Å
c	15.1117 ± 0.0011 Å
α	90°
β	97.598 ± 0.002°
γ	90°
Cell volume	2007.8 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.0529
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation probe	x-ray
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
228382 (current)	2019-11-17	cif/ Updating files of 7122387, 7122388, 7122389, 7122390 Original log message: Adding full bibliography for 7122387--7122390.cif.	7122389.cif
211201	2018-09-28	cif/ Adding structures of 7122387, 7122388, 7122389, 7122390 via cif-deposit CGI script.	7122389.cif