Crystallography Open Database

Information card for entry 1566112

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Coordinates	1566112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C156 H228 Ce4 K4 N16 O22
Calculated formula	C156 H228 Ce4 K4 N16 O22
Title of publication	Electronic structure studies reveal 4f/5d mixing and its effect on bonding characteristics in Ce-imido and -oxo complexes
Authors of publication	Moreau, Liane M.; Lapsheva, Ekaterina; Amaro-Estrada, Jorge I.; Gau, Michael R.; Carroll, Patrick J.; Manor, Brian C.; Qiao, Yusen; Yang, Qiaomu; Lukens, Wayne W.; Sokaras, Dimosthenis; Schelter, Eric J.; Maron, Laurent; Booth, Corwin H.
Journal of publication	Chemical Science
Year of publication	2022
a	18.7496 ± 0.0015 Å
b	19.4808 ± 0.0015 Å
c	25.7609 ± 0.0018 Å
α	75.817 ± 0.004°
β	71.717 ± 0.004°
γ	70.697 ± 0.004°
Cell volume	8326.6 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0539
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
272213 (current)	2022-01-25	cif/ Adding structures of 1566111, 1566112 via cif-deposit CGI script.	1566112.cif