Crystallography Open Database

Information card for entry 7122390

Preview

Coordinates	7122390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl5 N3 O5 Pu
Calculated formula	C10 H10 Cl5 N3 O5 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	6.7493 ± 0.0005 Å
b	10.8107 ± 0.0009 Å
c	14.1715 ± 0.0011 Å
α	73.657 ± 0.002°
β	81.412 ± 0.002°
γ	75.206 ± 0.002°
Cell volume	955.99 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.341
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
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.	7122390.cif
211201	2018-09-28	cif/ Adding structures of 7122387, 7122388, 7122389, 7122390 via cif-deposit CGI script.	7122390.cif